Diff of the two buildlogs: -- --- b1/build.log 2023-05-21 03:32:43.807892402 +0000 +++ b2/build.log 2023-05-21 04:11:41.233424139 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat May 20 14:50:00 -12 2023 -I: pbuilder-time-stamp: 1684637400 +I: Current time: Sat Jun 22 23:55:55 +14 2024 +I: pbuilder-time-stamp: 1719050155 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -16,7 +16,7 @@ I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz] I: copying [./openbabel_3.1.1+dfsg-9.debian.tar.xz] I: Extracting source -gpgv: Signature made Wed Nov 30 19:58:33 2022 -12 +gpgv: Signature made Thu Dec 1 21:58:33 2022 +14 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key @@ -35,135 +35,167 @@ dpkg-source: info: applying add-ctime.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2682222/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jun 22 23:56 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=15 ' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="15" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 ' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='de1edd659a8f48e3afcea48d28a3044f' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2682222' - PS1='# ' - PS2='> ' + INVOCATION_ID=1a3822c5050e4f5bac9bee8f2b552178 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=772677 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.o0HWnCYW/pbuilderrc_Stm1 --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.o0HWnCYW/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-9.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://78.137.99.97:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.o0HWnCYW/pbuilderrc_aaJJ --distribution bookworm --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.o0HWnCYW/b2 --logfile b2/build.log --extrapackages usrmerge openbabel_3.1.1+dfsg-9.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://85.184.249.68:3128 I: uname -a - Linux ionos1-amd64 5.10.0-23-amd64 #1 SMP Debian 5.10.179-1 (2023-05-12) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-0.deb11.6-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.15-1~bpo11+1 (2023-03-16) x86_64 GNU/Linux I: ls -l /bin total 5632 - -rwxr-xr-x 1 root root 1265648 Apr 23 09:23 bash - -rwxr-xr-x 3 root root 39224 Sep 18 2022 bunzip2 - -rwxr-xr-x 3 root root 39224 Sep 18 2022 bzcat - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzcmp -> bzdiff - -rwxr-xr-x 1 root root 2225 Sep 18 2022 bzdiff - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzegrep -> bzgrep - -rwxr-xr-x 1 root root 4893 Nov 27 2021 bzexe - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzfgrep -> bzgrep - -rwxr-xr-x 1 root root 3775 Sep 18 2022 bzgrep - -rwxr-xr-x 3 root root 39224 Sep 18 2022 bzip2 - -rwxr-xr-x 1 root root 14568 Sep 18 2022 bzip2recover - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzless -> bzmore - -rwxr-xr-x 1 root root 1297 Sep 18 2022 bzmore - -rwxr-xr-x 1 root root 44016 Sep 20 2022 cat - -rwxr-xr-x 1 root root 68656 Sep 20 2022 chgrp - -rwxr-xr-x 1 root root 64496 Sep 20 2022 chmod - -rwxr-xr-x 1 root root 72752 Sep 20 2022 chown - -rwxr-xr-x 1 root root 151152 Sep 20 2022 cp - -rwxr-xr-x 1 root root 125640 Jan 5 01:20 dash - -rwxr-xr-x 1 root root 121904 Sep 20 2022 date - -rwxr-xr-x 1 root root 89240 Sep 20 2022 dd - -rwxr-xr-x 1 root root 102200 Sep 20 2022 df - -rwxr-xr-x 1 root root 151344 Sep 20 2022 dir - -rwxr-xr-x 1 root root 88656 Mar 22 22:02 dmesg - lrwxrwxrwx 1 root root 8 Dec 19 01:33 dnsdomainname -> hostname - lrwxrwxrwx 1 root root 8 Dec 19 01:33 domainname -> hostname - -rwxr-xr-x 1 root root 43856 Sep 20 2022 echo - -rwxr-xr-x 1 root root 41 Jan 24 02:43 egrep - -rwxr-xr-x 1 root root 35664 Sep 20 2022 false - -rwxr-xr-x 1 root root 41 Jan 24 02:43 fgrep - -rwxr-xr-x 1 root root 85600 Mar 22 22:02 findmnt - -rwsr-xr-x 1 root root 35128 Mar 22 20:35 fusermount - -rwxr-xr-x 1 root root 203152 Jan 24 02:43 grep - -rwxr-xr-x 2 root root 2346 Apr 9 2022 gunzip - -rwxr-xr-x 1 root root 6447 Apr 9 2022 gzexe - -rwxr-xr-x 1 root root 98136 Apr 9 2022 gzip - -rwxr-xr-x 1 root root 22680 Dec 19 01:33 hostname - -rwxr-xr-x 1 root root 72824 Sep 20 2022 ln - -rwxr-xr-x 1 root root 53024 Mar 23 00:40 login - -rwxr-xr-x 1 root root 151344 Sep 20 2022 ls - -rwxr-xr-x 1 root root 207168 Mar 22 22:02 lsblk - -rwxr-xr-x 1 root root 97552 Sep 20 2022 mkdir - -rwxr-xr-x 1 root root 72912 Sep 20 2022 mknod - -rwxr-xr-x 1 root root 43952 Sep 20 2022 mktemp - -rwxr-xr-x 1 root root 59712 Mar 22 22:02 more - -rwsr-xr-x 1 root root 59704 Mar 22 22:02 mount - -rwxr-xr-x 1 root root 18744 Mar 22 22:02 mountpoint - -rwxr-xr-x 1 root root 142968 Sep 20 2022 mv - lrwxrwxrwx 1 root root 8 Dec 19 01:33 nisdomainname -> hostname - lrwxrwxrwx 1 root root 14 Apr 2 18:25 pidof -> /sbin/killall5 - -rwxr-xr-x 1 root root 43952 Sep 20 2022 pwd - lrwxrwxrwx 1 root root 4 Apr 23 09:23 rbash -> bash - -rwxr-xr-x 1 root root 52112 Sep 20 2022 readlink - -rwxr-xr-x 1 root root 72752 Sep 20 2022 rm - -rwxr-xr-x 1 root root 56240 Sep 20 2022 rmdir - -rwxr-xr-x 1 root root 27560 Nov 2 2022 run-parts - -rwxr-xr-x 1 root root 126424 Jan 5 07:55 sed - lrwxrwxrwx 1 root root 4 Jan 5 01:20 sh -> dash - -rwxr-xr-x 1 root root 43888 Sep 20 2022 sleep - -rwxr-xr-x 1 root root 85008 Sep 20 2022 stty - -rwsr-xr-x 1 root root 72000 Mar 22 22:02 su - -rwxr-xr-x 1 root root 39824 Sep 20 2022 sync - -rwxr-xr-x 1 root root 531984 Apr 6 02:25 tar - -rwxr-xr-x 1 root root 14520 Nov 2 2022 tempfile - -rwxr-xr-x 1 root root 109616 Sep 20 2022 touch - -rwxr-xr-x 1 root root 35664 Sep 20 2022 true - -rwxr-xr-x 1 root root 14568 Mar 22 20:35 ulockmgr_server - -rwsr-xr-x 1 root root 35128 Mar 22 22:02 umount - -rwxr-xr-x 1 root root 43888 Sep 20 2022 uname - -rwxr-xr-x 2 root root 2346 Apr 9 2022 uncompress - -rwxr-xr-x 1 root root 151344 Sep 20 2022 vdir - -rwxr-xr-x 1 root root 72024 Mar 22 22:02 wdctl - lrwxrwxrwx 1 root root 8 Dec 19 01:33 ypdomainname -> hostname - -rwxr-xr-x 1 root root 1984 Apr 9 2022 zcat - -rwxr-xr-x 1 root root 1678 Apr 9 2022 zcmp - -rwxr-xr-x 1 root root 6460 Apr 9 2022 zdiff - -rwxr-xr-x 1 root root 29 Apr 9 2022 zegrep - -rwxr-xr-x 1 root root 29 Apr 9 2022 zfgrep - -rwxr-xr-x 1 root root 2081 Apr 9 2022 zforce - -rwxr-xr-x 1 root root 8103 Apr 9 2022 zgrep - -rwxr-xr-x 1 root root 2206 Apr 9 2022 zless - -rwxr-xr-x 1 root root 1842 Apr 9 2022 zmore - -rwxr-xr-x 1 root root 4577 Apr 9 2022 znew -I: user script /srv/workspace/pbuilder/2682222/tmp/hooks/D02_print_environment finished + -rwxr-xr-x 1 root root 1265648 Apr 24 2023 bash + -rwxr-xr-x 3 root root 39224 Sep 19 2022 bunzip2 + -rwxr-xr-x 3 root root 39224 Sep 19 2022 bzcat + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzcmp -> bzdiff + -rwxr-xr-x 1 root root 2225 Sep 19 2022 bzdiff + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzegrep -> bzgrep + -rwxr-xr-x 1 root root 4893 Nov 28 2021 bzexe + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzfgrep -> bzgrep + -rwxr-xr-x 1 root root 3775 Sep 19 2022 bzgrep + -rwxr-xr-x 3 root root 39224 Sep 19 2022 bzip2 + -rwxr-xr-x 1 root root 14568 Sep 19 2022 bzip2recover + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzless -> bzmore + -rwxr-xr-x 1 root root 1297 Sep 19 2022 bzmore + -rwxr-xr-x 1 root root 44016 Sep 21 2022 cat + -rwxr-xr-x 1 root root 68656 Sep 21 2022 chgrp + -rwxr-xr-x 1 root root 64496 Sep 21 2022 chmod + -rwxr-xr-x 1 root root 72752 Sep 21 2022 chown + -rwxr-xr-x 1 root root 151152 Sep 21 2022 cp + -rwxr-xr-x 1 root root 125640 Jan 6 2023 dash + -rwxr-xr-x 1 root root 121904 Sep 21 2022 date + -rwxr-xr-x 1 root root 89240 Sep 21 2022 dd + -rwxr-xr-x 1 root root 102200 Sep 21 2022 df + -rwxr-xr-x 1 root root 151344 Sep 21 2022 dir + -rwxr-xr-x 1 root root 88656 Mar 24 2023 dmesg + lrwxrwxrwx 1 root root 8 Dec 20 2022 dnsdomainname -> hostname + lrwxrwxrwx 1 root root 8 Dec 20 2022 domainname -> hostname + -rwxr-xr-x 1 root root 43856 Sep 21 2022 echo + -rwxr-xr-x 1 root root 41 Jan 25 2023 egrep + -rwxr-xr-x 1 root root 35664 Sep 21 2022 false + -rwxr-xr-x 1 root root 41 Jan 25 2023 fgrep + -rwxr-xr-x 1 root root 85600 Mar 24 2023 findmnt + -rwsr-xr-x 1 root root 35128 Mar 23 2023 fusermount + -rwxr-xr-x 1 root root 203152 Jan 25 2023 grep + -rwxr-xr-x 2 root root 2346 Apr 10 2022 gunzip + -rwxr-xr-x 1 root root 6447 Apr 10 2022 gzexe + -rwxr-xr-x 1 root root 98136 Apr 10 2022 gzip + -rwxr-xr-x 1 root root 22680 Dec 20 2022 hostname + -rwxr-xr-x 1 root root 72824 Sep 21 2022 ln + -rwxr-xr-x 1 root root 53024 Mar 24 2023 login + -rwxr-xr-x 1 root root 151344 Sep 21 2022 ls + -rwxr-xr-x 1 root root 207168 Mar 24 2023 lsblk + -rwxr-xr-x 1 root root 97552 Sep 21 2022 mkdir + -rwxr-xr-x 1 root root 72912 Sep 21 2022 mknod + -rwxr-xr-x 1 root root 43952 Sep 21 2022 mktemp + -rwxr-xr-x 1 root root 59712 Mar 24 2023 more + -rwsr-xr-x 1 root root 59704 Mar 24 2023 mount + -rwxr-xr-x 1 root root 18744 Mar 24 2023 mountpoint + -rwxr-xr-x 1 root root 142968 Sep 21 2022 mv + lrwxrwxrwx 1 root root 8 Dec 20 2022 nisdomainname -> hostname + lrwxrwxrwx 1 root root 14 Apr 3 2023 pidof -> /sbin/killall5 + -rwxr-xr-x 1 root root 43952 Sep 21 2022 pwd + lrwxrwxrwx 1 root root 4 Apr 24 2023 rbash -> bash + -rwxr-xr-x 1 root root 52112 Sep 21 2022 readlink + -rwxr-xr-x 1 root root 72752 Sep 21 2022 rm + -rwxr-xr-x 1 root root 56240 Sep 21 2022 rmdir + -rwxr-xr-x 1 root root 27560 Nov 3 2022 run-parts + -rwxr-xr-x 1 root root 126424 Jan 6 2023 sed + lrwxrwxrwx 1 root root 9 Jun 22 23:56 sh -> /bin/bash + -rwxr-xr-x 1 root root 43888 Sep 21 2022 sleep + -rwxr-xr-x 1 root root 85008 Sep 21 2022 stty + -rwsr-xr-x 1 root root 72000 Mar 24 2023 su + -rwxr-xr-x 1 root root 39824 Sep 21 2022 sync + -rwxr-xr-x 1 root root 531984 Apr 7 2023 tar + -rwxr-xr-x 1 root root 14520 Nov 3 2022 tempfile + -rwxr-xr-x 1 root root 109616 Sep 21 2022 touch + -rwxr-xr-x 1 root root 35664 Sep 21 2022 true + -rwxr-xr-x 1 root root 14568 Mar 23 2023 ulockmgr_server + -rwsr-xr-x 1 root root 35128 Mar 24 2023 umount + -rwxr-xr-x 1 root root 43888 Sep 21 2022 uname + -rwxr-xr-x 2 root root 2346 Apr 10 2022 uncompress + -rwxr-xr-x 1 root root 151344 Sep 21 2022 vdir + -rwxr-xr-x 1 root root 72024 Mar 24 2023 wdctl + lrwxrwxrwx 1 root root 8 Dec 20 2022 ypdomainname -> hostname + -rwxr-xr-x 1 root root 1984 Apr 10 2022 zcat + -rwxr-xr-x 1 root root 1678 Apr 10 2022 zcmp + -rwxr-xr-x 1 root root 6460 Apr 10 2022 zdiff + -rwxr-xr-x 1 root root 29 Apr 10 2022 zegrep + -rwxr-xr-x 1 root root 29 Apr 10 2022 zfgrep + -rwxr-xr-x 1 root root 2081 Apr 10 2022 zforce + -rwxr-xr-x 1 root root 8103 Apr 10 2022 zgrep + -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless + -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore + -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -716,7 +748,7 @@ Get: 467 http://deb.debian.org/debian bookworm/main amd64 texlive-latex-recommended all 2022.20230122-3 [8880 kB] Get: 468 http://deb.debian.org/debian bookworm/main amd64 texlive-pictures all 2022.20230122-3 [15.8 MB] Get: 469 http://deb.debian.org/debian bookworm/main amd64 texlive-latex-extra all 2022.20230122-4 [19.2 MB] -Fetched 368 MB in 8s (48.3 MB/s) +Fetched 368 MB in 4s (95.4 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libargon2-1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19596 files and directories currently installed.) @@ -2645,8 +2677,19 @@ Writing extended state information... Building tag database... -> Finished parsing the build-deps +Reading package lists... +Building dependency tree... +Reading state information... +usrmerge is already the newest version (35). +0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-9_source.changes +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/A99_set_merged_usr starting +Re-configuring usrmerge... +removed '/etc/unsupported-skip-usrmerge-conversion' +The system has been successfully converted. +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-9_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-9 dpkg-buildpackage: info: source distribution unstable @@ -2810,7 +2853,7 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_auto_build - cd builddir && make -j15 "INSTALL=install --strip-program=true" VERBOSE=1 + cd builddir && make -j16 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks @@ -2823,35 +2866,37 @@ make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/openbabel-3.1.1+dfsg/src/alias.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/openbabel-3.1.1+dfsg/src/atom.cpp +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o +cd 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/build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/openbabel-3.1.1+dfsg/src/elements.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefield.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2863,20 +2908,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: +In file included from /usr/include/c++/12/bits/stl_tree.h:65, + from /usr/include/c++/12/set:60, + from /build/openbabel-3.1.1+dfsg/src/forcefield.cpp:22: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/alias.cpp:19: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -2886,12 +2930,16 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/src/alias.cpp:16: + from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/format.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/alias.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -2901,15 +2949,10 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/openbabel-3.1.1+dfsg/src/descriptor.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/alias.cpp:16: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefield.cpp -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/builder.cpp:31: @@ -2923,33 +2966,33 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/src/format.cpp:20: +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/openbabel-3.1.1+dfsg/src/generic.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/openbabel-3.1.1+dfsg/src/generic.cpp -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/openbabel-3.1.1+dfsg/src/graphsym.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/stl_tree.h:65, - from /usr/include/c++/12/set:60, - from /build/openbabel-3.1.1+dfsg/src/forcefield.cpp:22: +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/openbabel-3.1.1+dfsg/src/graphsym.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/openbabel-3.1.1+dfsg/src/grid.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/openbabel-3.1.1+dfsg/src/griddata.cpp @@ -2967,10 +3010,6 @@ cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/openbabel-3.1.1+dfsg/src/molchrg.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/openbabel-3.1.1+dfsg/src/mol.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/openbabel-3.1.1+dfsg/src/obconversion.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/openbabel-3.1.1+dfsg/src/oberror.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: @@ -2984,6 +3023,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/openbabel-3.1.1+dfsg/src/obconversion.cpp +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/openbabel-3.1.1+dfsg/src/oberror.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/openbabel-3.1.1+dfsg/src/obfunctions.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o @@ -3008,10 +3051,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/openbabel-3.1.1+dfsg/src/parsmart.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/openbabel-3.1.1+dfsg/src/patty.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/openbabel-3.1.1+dfsg/src/op.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3022,6 +3061,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/openbabel-3.1.1+dfsg/src/parsmart.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/openbabel-3.1.1+dfsg/src/patty.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/openbabel-3.1.1+dfsg/src/phmodel.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o @@ -3042,6 +3085,12 @@ | ^~~~~~~~~~~~~~~ [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/openbabel-3.1.1+dfsg/src/rand.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/openbabel-3.1.1+dfsg/src/reactionfacade.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/openbabel-3.1.1+dfsg/src/residue.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ring.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/query.cpp:29: @@ -3057,12 +3106,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/openbabel-3.1.1+dfsg/src/reactionfacade.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/openbabel-3.1.1+dfsg/src/residue.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ring.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o @@ -3077,10 +3120,20 @@ cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/openbabel-3.1.1+dfsg/src/transform.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/openbabel-3.1.1+dfsg/src/typer.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, + from /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/obmolecformat.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/openbabel-3.1.1+dfsg/src/conformersearch.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3096,20 +3149,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/openbabel-3.1.1+dfsg/src/conformersearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/openbabel-3.1.1+dfsg/src/confsearch.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, - from /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/openbabel-3.1.1+dfsg/src/distgeom.cpp In file included from 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CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/depict.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3143,10 +3194,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/depict.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/transform3d.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3160,31 +3209,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp -/build/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': -/build/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/stl_function.h:1438: -/usr/include/c++/12/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/transform3d.cpp -/build/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': -/build/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/openbabel-3.1.1+dfsg/src/math/align.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: @@ -3199,16 +3231,27 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 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+/build/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/stl_function.h:1438: +/usr/include/c++/12/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include 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-I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp +/build/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': +/build/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o @@ -3270,83 +3313,143 @@ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir 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src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o 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src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o 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src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC 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-I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -[ 18%] Building CXX object 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o +[ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ 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Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molreport.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3357,8 +3460,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3366,10 +3471,9 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3392,7 +3496,8 @@ | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3406,30 +3511,43 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: + from /build/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3456,35 +3574,41 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: +[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3498,8 +3622,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3507,13 +3633,15 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 18%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3530,15 +3658,27 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, - from /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: +/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3555,12 +3695,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp -[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp -[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp +[ 18%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 +[ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp +[ 18%] Built target nulformat +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3573,11 +3717,33 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 18%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 18%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 +[ 18%] Built target copyformat +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 18%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp +[ 18%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3585,22 +3751,23 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: -/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 18%] Built target molreport +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 18%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: + from /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3611,124 +3778,14 @@ from /usr/include/c++/12/istream:38, from /usr/include/c++/12/sstream:38, from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp -[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/none.cpp -[ 21%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 21%] Built target plugin_fingerprints -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 21%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp -[ 21%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 21%] Built target plugin_descriptors -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 21%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3742,11 +3799,22 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qeq.cpp +/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': +/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/stl_function.h:1438: +/usr/include/c++/12/backward/binders.h:136:5: note: declared here + 136 | bind1st(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/backward/binders.h:136:5: note: declared here + 136 | bind1st(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, - from /build/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: + from /build/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3756,103 +3824,25 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp -[ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp -[ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp +[ 19%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MNAformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 20%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Built target mol2format -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend +[ 20%] Built target MNAformat +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, - from /build/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: -/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, - from /build/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/canonical.cpp +[ 20%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/textformat.cpp +[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/none.cpp /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -3900,219 +3890,10 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp -/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': -/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~ -/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/stdio.h:906, - from /usr/include/c++/12/cstdio:42, - from /usr/include/c++/12/ext/string_conversions.h:43, - from /usr/include/c++/12/bits/basic_string.h:3960, - from /usr/include/c++/12/string:53, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/iomanip:40, - from /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp -[ 23%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: -/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In file included from /usr/include/stdio.h:906, - from /usr/include/c++/12/cstdio:42, - from /usr/include/c++/12/ext/string_conversions.h:43, - from /usr/include/c++/12/bits/basic_string.h:3960, - from /usr/include/c++/12/string:53: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2857 | snprintf(tcount, 10, "%d", i); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target asciiformat -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 24%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp -[ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 25%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 -[ 25%] Built target inchiformat -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 25%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp -[ 25%] Built target pdbformat -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molreport.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4126,25 +3907,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 22%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: + from /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4154,14 +3920,15 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 22%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: + from /build/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4175,129 +3942,103 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/largest.cpp -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/copyformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mol2format.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target copyformat -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend +[ 22%] Built target mol2format +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= +[ 22%] Linking CXX shared module ../../lib/x86_64-linux-gnu/asciiformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp -[ 26%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molreport.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +[ 23%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, + from /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 23%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 +[ 23%] Built target asciiformat +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target molreport -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= +[ 23%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build +[ 24%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -cd 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CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp -[ 27%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nulformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time 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src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp +[ 25%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 27%] Built target nulformat -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend +[ 25%] Built target painterformat +make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg 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-Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 25%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/optransform.cpp -[ 27%] Built target MNAformat -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend +[ 25%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp +[ 25%] Built target reportformat +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +[ 25%] Built target textformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 27%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19: +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4307,13 +4048,23 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= +[ 25%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 25%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4327,16 +4078,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/sort.cpp -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +[ 26%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/canonical.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: + from /build/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4350,44 +4100,9 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': -/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/stl_function.h:1438: -/usr/include/c++/12/backward/binders.h:136:5: note: declared here - 136 | bind1st(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/backward/binders.h:136:5: note: declared here - 136 | bind1st(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: + from /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4397,70 +4112,33 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, - from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: + from /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, - from /build/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, - from /build/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target mdlformat -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend +[ 26%] Built target povrayformat +make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build +make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp -[ 29%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 32 | struct Order : public std::binary_function, std::pair, bool> - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: + from /build/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4474,65 +4152,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp -[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/painterformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/xout.cpp -[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target painterformat -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= -[ 30%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 30%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/textformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/reportformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 30%] Built target plugin_forcefields -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 26%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 31%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4542,87 +4167,66 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 31%] Built target reportformat -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 32%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, +[ 27%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbformat.so +/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': +/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~ +/build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/stdio.h:906, + from /usr/include/c++/12/cstdio:42, + from /usr/include/c++/12/ext/string_conversions.h:43, + from /usr/include/c++/12/bits/basic_string.h:3960, + from /usr/include/c++/12/string:53, from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 32%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 -[ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/povrayformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: + from /usr/include/c++/12/iomanip:40, + from /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/titleformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target smilesformat -make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp -[ 33%] Built target povrayformat -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +[ 28%] Built target pdbformat +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp -[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp +[ 28%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34: + from /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4630,106 +4234,70 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/svgformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target svgformat -make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= -[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/textformat.so -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 34%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg 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-Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 34%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: + from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target textformat +[ 28%] Built target titleformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +[ 28%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp -[ 34%] Built target titleformat +[ 28%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 28%] Built target svgformat make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +[ 28%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 28%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 28%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 28%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 28%] Built target pngformat +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 29%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp +[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4743,29 +4311,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp -[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 29%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4779,9 +4330,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: +[ 29%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4790,15 +4342,14 @@ from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: + from /usr/include/c++/12/sstream:38, + from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4808,14 +4359,14 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4829,6 +4380,30 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4846,10 +4421,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: +/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 29%] Built target abinitformat +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: + from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4857,84 +4441,91 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/sstream:38, + from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o +[ 29%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp -[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pngformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 +In file included from /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: +/build/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target pngformat +[ 29%] Built target confabreport make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +[ 29%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp +/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +In file included from /usr/include/stdio.h:906, + from /usr/include/c++/12/cstdio:42, + from /usr/include/c++/12/ext/string_conversions.h:43, + from /usr/include/c++/12/bits/basic_string.h:3960, + from /usr/include/c++/12/string:53: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2857 | snprintf(tcount, 10, "%d", i); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 29%] Built target acesformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/inchiformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 29%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp -[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/abinitformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target abinitformat -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp -[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/confabreport.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 -[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acesformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: + from /build/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4948,6 +4539,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 29%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_fingerprints.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/castepformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: @@ -4959,43 +4556,41 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 29%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp +[ 29%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target castepformat -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target confabreport -make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend -[ 35%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp +[ 29%] Built target inchiformat +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build -[ 35%] Built target acesformat -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= -[ 36%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp +[ 29%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/daltonformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 -[ 36%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 29%] Built target castepformat /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || @@ -5010,6 +4605,7 @@ /usr/include/c++/12/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:674:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 674 | bind2nd(less(), 0)) || | ~~~~~~~^~~~~~~~~~~~~~~~ @@ -5022,23 +4618,42 @@ /usr/include/c++/12/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 37%] Built target daltonformat -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend +[ 29%] Built target plugin_fingerprints +make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp -[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 29%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp +[ 30%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp +[ 30%] Built target daltonformat +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/aoforceformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 30%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target dmolformat -make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend +[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o +[ 30%] Built target aoforceformat +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5057,24 +4672,17 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target aoforceformat -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 38%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +[ 30%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5082,19 +4690,17 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/sstream:38, + from /build/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 38%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: + from /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5103,16 +4709,15 @@ from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, - from /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: + from /usr/include/c++/12/sstream:38, + from /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: + from /build/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5120,21 +4725,53 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 38%] Built target plugin_ops -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend +[ 30%] Built target adfformat +make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 30%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, + from /build/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5142,21 +4779,20 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, + from /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp +[ 30%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_descriptors.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5170,6 +4806,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 30%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5187,26 +4827,48 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhiaimsformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 30%] Built target plugin_descriptors +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 31%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp +[ 32%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dmolformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 32%] Built target fhiaimsformat +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 33%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp +[ 34%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target fhiaimsformat +[ 34%] Built target dmolformat make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o +[ 34%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp +[ 34%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crystal09format.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5220,31 +4882,82 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target crystal09format +[ 34%] Built target crystal09format make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color= +[ 35%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 35%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 36%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 36%] Built target hinformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o +[ 36%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp -[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/adfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5259,15 +4972,18 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target adfformat +[ 36%] Built target gausszmatformat make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o +[ 37%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5285,9 +5001,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/hinformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdlformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Built target fchkformat +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5305,16 +5024,28 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target hinformat -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir 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-I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target mdlformat +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5332,12 +5063,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 41%] Linking CXX shared module ../../lib/x86_64-linux-gnu/jaguarformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target jaguarformat +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5355,43 +5090,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target gulpformat -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target jaguarformat -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausszmatformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target gausszmatformat -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5401,14 +5101,13 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fchkformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5426,22 +5125,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Built target fchkformat -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gulpformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5456,18 +5146,27 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 -[ 42%] Built target molproformat -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend +[ 37%] Built target gausscubeformat +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build +[ 37%] Built target gulpformat +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp +[ 37%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); @@ -5482,16 +5181,9 @@ /usr/include/c++/12/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target pwscfformat -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pwscfformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5509,29 +5201,33 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gausscubeformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 -[ 42%] Built target turbomoleformat -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 37%] Built target pwscfformat +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/turbomoleformat.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp -[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: + from /build/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5545,11 +5241,36 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smilesformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target turbomoleformat +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target smilesformat +[ 37%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 38%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: + from /build/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5563,29 +5284,42 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 43%] Built target gausscubeformat +[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 39%] Built target gamessformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +[ 39%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp +[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/molproformat.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target qchemformat +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 +[ 39%] Built target zindoformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +[ 39%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp +[ 39%] Linking CXX shared module ../../lib/x86_64-linux-gnu/qchemformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 40%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: + from /build/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5599,18 +5333,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/siestaformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 44%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/zindoformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5625,21 +5351,40 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target siestaformat +[ 40%] Built target molproformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 45%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 40%] Built target qchemformat +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= +[ 40%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp -[ 45%] Built target xsfformat +[ 40%] Built target siestaformat +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 41%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp +[ 41%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp +[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5653,44 +5398,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mopacformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 -[ 47%] Built target zindoformat -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 42%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xsfformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 47%] Built target mopacformat +[ 42%] Built target xsfformat make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp -[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: + from /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5704,19 +5424,38 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 48%] Built target APIInterface +make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp +[ 43%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp +[ 43%] Built target mopacformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5734,18 +5473,52 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 43%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp +[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/APIInterface.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target CSRformat +[ 43%] Built target APIInterface make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp +[ 43%] Linking CXX shared module ../../lib/x86_64-linux-gnu/CSRformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 +[ 44%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 44%] Built target CSRformat +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5759,8 +5532,11 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 45%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5775,13 +5551,28 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 46%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5795,13 +5586,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5815,59 +5603,22 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target gamessformat -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 49%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -[ 49%] Built target nwchemformat -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp +[ 46%] Built target alchemyformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 49%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +[ 46%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/alchemyformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 50%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/PQSformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target alchemyformat -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target acrformat -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend -[ 52%] Built target PQSformat -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5882,19 +5633,30 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build +[ 47%] Built target PQSformat +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp -[ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/carformat.cpp +[ 47%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 48%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/acrformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5908,35 +5670,34 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/amberformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/balstformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/nwchemformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target amberformat -make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend +[ 48%] Built target amberformat +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg 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/build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 48%] Built target nwchemformat +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -[ 52%] Built target balstformat -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= +[ 48%] Built target gaussformat +make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gaussformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= +[ 48%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5954,6 +5715,30 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/carformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 48%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 48%] Built target balstformat +[ 48%] Built target acrformat +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= +[ 48%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 48%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp +[ 48%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5971,11 +5756,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target gaussformat +[ 48%] Built target boxformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5993,9 +5775,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 48%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp +[ 49%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/largest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6013,8 +5801,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6032,19 +5828,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/boxformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target boxformat -make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp +[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6062,65 +5854,74 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time 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../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 52%] Built target cccformat -make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend +[ 49%] Built target cacaoformat +make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= +[ 49%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacheformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 +[ 49%] Built target bgfformat +make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build +make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/bgfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 -[ 53%] Built target cacheformat +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= +[ 49%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp +[ 49%] Built target vaspformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 50%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o +[ 50%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Built target bgfformat +[ 50%] Built target cacheformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/vaspformat.so make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time 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CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp +[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 +[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cccformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 51%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chem3dformat.so +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: + from /build/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6134,6 +5935,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6151,32 +5954,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Built target vaspformat -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend +[ 52%] Built target chem3dformat +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cacaoformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 -[ 53%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 -[ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/carformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawct.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6190,37 +5976,31 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 +[ 52%] Built target carformat +make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target cacaoformat -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 55%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target carformat -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= -[ 55%] Built target orcaformat -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend +[ 52%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= +[ 52%] Built target cccformat +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build +make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6234,23 +6014,52 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 56%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp -[ 56%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -[ 56%] Built target chemdrawct -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +[ 52%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 52%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp +[ 52%] Linking CXX shared module ../../lib/x86_64-linux-gnu/orcaformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 52%] Built target gamessukformat +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build +[ 52%] Built target chemdrawct +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend +[ 52%] Built target maeformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= +[ 53%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o +[ 53%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp +[ 53%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/featformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6264,10 +6073,22 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 53%] Built target orcaformat +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 53%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o +[ 53%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: + from /build/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6281,13 +6102,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: + from /build/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6301,18 +6119,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target chemtoolformat -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 54%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: + from /build/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6326,20 +6139,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 56%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp -[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gamessukformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target gamessukformat +[ 54%] Built target crkformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6356,8 +6164,10 @@ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o +[ 55%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp +[ 55%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: @@ -6374,118 +6184,182 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/maeformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/crkformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 55%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemtoolformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 -[ 58%] Built target maeformat +[ 56%] Built target chemtoolformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target crkformat +[ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 56%] Built target featformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= -[ 58%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: +[ 56%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cssrformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp +[ 56%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target cssrformat +[ 56%] Built target cssrformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp -[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 59%] Linking CXX shared module ../../lib/x86_64-linux-gnu/featformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 56%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fastaformat +[ 56%] Built target fhformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target featformat +[ 57%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 57%] Built target cofformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= -[ 60%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +[ 57%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/groformat.cpp +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 +[ 57%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/optransform.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastaformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6499,6 +6373,7 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6516,38 +6391,27 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fhformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fingerprintformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target fhformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 57%] Built target fastaformat make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend -[ 60%] Built target fingerprintformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cofformat.so +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 -[ 60%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o +[ 57%] Built target dlpolyformat +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +[ 57%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp -[ 60%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/exyzformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6566,42 +6430,48 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target cofformat -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 57%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target exyzformat -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, + from /build/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, + from /build/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 57%] Built target fingerprintformat +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build +[ 57%] Built target MCDLformat +[ 57%] Built target exyzformat +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= -[ 60%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +[ 57%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +[ 57%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qeq.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o +[ 57%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp +[ 57%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6619,6 +6489,11 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6636,10 +6511,36 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 58%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target freefracformat +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target gromos96format +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6653,100 +6554,42 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fpsformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target fastsearchformat +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, + from /build/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/gromos96format.so -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 60%] Built target fpsformat -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= -[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 60%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/freefracformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target ghemicalformat -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target gromos96format -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= -[ 61%] Built target freefracformat +[ 58%] Built target fpsformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend +[ 58%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp -[ 61%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/MCDLformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/fastsearchformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target MCDLformat -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp -[ 62%] Built target fastsearchformat -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: + from /build/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6760,6 +6603,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 59%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6777,11 +6622,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: @@ -6801,7 +6641,7 @@ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: + from /build/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6818,7 +6658,7 @@ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: + from /build/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6832,53 +6672,78 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: +[ 60%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, + from /build/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/dlpolyformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend +[ 60%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 60%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 60%] Built target mpdformat +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/ghemicalformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz 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/build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp -[ 62%] Built target dlpolyformat -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend +[ 61%] Built target ghemicalformat +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/outformat.cpp -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/groformat.so -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpdformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so +[ 61%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mpqcformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: + from /build/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6886,45 +6751,128 @@ from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 61%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 62%] Built target groformat +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target mpdformat -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= -[ 62%] Built target groformat -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= +[ 62%] Built target mpqcformat +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= -[ 62%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 62%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build +[ 62%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/outformat.cpp +[ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/sort.cpp +[ 62%] Built target lmpdatformat +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 62%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp -[ 62%] Built target mpqcformat -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend [ 62%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +[ 62%] Built target mmodformat +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 62%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/sstream:38, + from /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 62%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +/build/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 32 | struct Order : public std::binary_function, std::pair, bool> + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6943,40 +6891,13 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target msmsformat -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 63%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 +[ 63%] Built target lpmdformat +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend [ 63%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 -[ 63%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/posformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmodformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msiformat -[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lmpdatformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp -[ 64%] Built target mmodformat -make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6984,6 +6905,7 @@ /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /usr/include/c++/12/string:48, from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, @@ -6994,13 +6916,72 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp +[ 64%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, + from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/msmsformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target moldenformat +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/posformat.cpp +[ 64%] Built target msiformat +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target msmsformat +make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: @@ -7014,33 +6995,49 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target lmpdatformat +[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 +[ 64%] Built target pcmodelformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 64%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target opendxformat +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= +[ 64%] Built target mmcifformat +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target outformat +make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend +[ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp +[ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7058,6 +7055,7 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7075,24 +7073,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target plugin_charges -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build +[ 65%] Built target mdffformat +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 64%] Linking CXX shared module ../../lib/x86_64-linux-gnu/outformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target outformat -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7110,9 +7097,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7130,27 +7116,31 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/opendxformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pcmodelformat.so -[ 65%] Built target opendxformat -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: @@ -7164,55 +7154,26 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/moldenformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target cifformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mmcifformat.so -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 65%] Built target pcmodelformat -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp -[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 65%] Built target moldenformat -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target mmcifformat -make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= -[ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cifformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -7244,48 +7205,20 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +[ 65%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target pointcloudformat -make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend +[ 65%] Built target cifformat +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/lpmdformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pointcloudformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7303,6 +7236,15 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target pointcloudformat +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -7334,39 +7276,54 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 68%] Linking CXX shared module ../../lib/x86_64-linux-gnu/mdffformat.so -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 -[ 68%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so +[ 65%] Linking CXX shared module ../../lib/x86_64-linux-gnu/posformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 -[ 68%] Built target lpmdformat -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 68%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 66%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target posformat +make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= +[ 67%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/xout.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 67%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 67%] Built target shelxformat +make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= +[ 67%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7385,28 +7342,20 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target mdffformat -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build +[ 69%] Built target stlformat +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp -[ 69%] Built target posformat -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/shelxformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +[ 69%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build +[ 69%] Built target unichemformat +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 69%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7424,15 +7373,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target shelxformat -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7446,18 +7390,29 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 +[ 70%] Built target tinkerformat +make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir 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/usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp -[ 69%] Linking CXX shared module ../../lib/x86_64-linux-gnu/stlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: + from /build/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7471,16 +7426,22 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/unichemformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target stlformat -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend +[ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: + from /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7494,28 +7455,23 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp -[ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target unichemformat -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend +[ 70%] Built target thermoformat +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/tinkerformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 70%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: @@ -7527,6 +7483,36 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 70%] Built target pqrformat +make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= +[ 70%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } @@ -7545,6 +7531,43 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +[ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 +[ 70%] Built target viewmolformat +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: @@ -7556,37 +7579,47 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/thermoformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/x86_64-linux-gnu/viewmolformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target tinkerformat +[ 70%] Built target xedformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +[ 70%] Built target yasaraformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/png2format.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target thermoformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 71%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/png2format.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build -[ 71%] Built target viewmolformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 72%] Built target xyzformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= -[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: @@ -7598,65 +7631,70 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pqrformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp -[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xedformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/yasaraformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target pqrformat +[ 72%] Built target smileyformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= -[ 72%] Built target xedformat -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 72%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 [ 72%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp -[ 73%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target yasaraformat -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend +[ 72%] Built target rxnformat +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 74%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +[ 73%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7670,12 +7708,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/smileyformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 73%] Built target pdbqtformat +[ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7684,12 +7724,11 @@ from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -7707,25 +7746,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 74%] Built target smileyformat -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= -[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rxnformat.so -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 75%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp -[ 75%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xyzformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target rxnformat -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -7743,27 +7763,55 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 74%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 74%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= -[ 75%] Built target xyzformat -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 74%] Built target rsmiformat +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend +[ 74%] Built target rinchiformat +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build -[ 75%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp -[ 75%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obabel.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +[ 76%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +[ 76%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7772,23 +7820,36 @@ from /usr/include/c++/12/bits/ios_base.h:41, from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, - from /build/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] - 104 | << __DATE__ << " -- " << __TIME__ << endl; - | ^~~~~~~~ -/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] - 104 | << __DATE__ << " -- " << __TIME__ << endl; - | ^~~~~~~~ -/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] - 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " - | ^~~~~~~~ -/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] - 418 | << __TIME__ << endl; - | ^~~~~~~~ +[ 76%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 76%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/stl_tree.h:65, + from /usr/include/c++/12/map:60, + from /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -7803,21 +7864,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rinchiformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 76%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 76%] Built target rinchiformat -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7827,39 +7877,74 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obconformer.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/stl_tree.h:65, - from /usr/include/c++/12/map:60, - from /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/rsmiformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 77%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp +[ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 76%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target rsmiformat -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend +[ 76%] Built target wlnformat +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obabel.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 76%] Built target png2format +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 77%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obconformer.cpp +/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] + 104 | << __DATE__ << " -- " << __TIME__ << endl; + | ^~~~~~~~ +/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] + 104 | << __DATE__ << " -- " << __TIME__ << endl; + | ^~~~~~~~ +/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] + 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " + | ^~~~~~~~ +/build/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] + 418 | << __TIME__ << endl; + | ^~~~~~~~ +[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 78%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_forcefields.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7873,12 +7958,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 78%] Built target chemdrawcdx +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7888,131 +7975,73 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/wlnformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 77%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 77%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target wlnformat make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color= -[ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pdbqtformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 77%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obfit.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +[ 78%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_ops.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target pdbqtformat +[ 78%] Built target pubchem make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= -[ 77%] Linking CXX executable ../bin/obabel -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o +[ 78%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obfitall.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/x86_64-linux-gnu/png2format.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target obabel +[ 78%] Built target cdxmlformat make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o +[ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obgen.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target png2format -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp -[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdrawcdx.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 78%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: @@ -8026,25 +8055,30 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 78%] Built target chemdrawcdx -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target plugin_forcefields +make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= +[ 79%] Linking CXX shared module ../../lib/x86_64-linux-gnu/xmlformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build +make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target xmlformat -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +[ 79%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target xmlformat +make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= -[ 79%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obmm.cpp +make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp +[ 79%] Linking CXX executable ../bin/obabel +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 +[ 80%] Linking CXX executable ../bin/obenergy In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: @@ -8058,74 +8092,80 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 79%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cdxmlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 80%] Linking CXX executable ../bin/obenergy cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 81%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obmm.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: + from /build/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: + from /build/openbabel-3.1.1+dfsg/tools/obgen.cpp:30: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 81%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obenergy -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend +[ 81%] Built target obenergy +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake 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+make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrotamer.cpp -[ 80%] Linking CXX executable ../bin/obconformer -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 80%] Linking CXX executable ../bin/obgen -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings 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tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obprop.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 81%] Built target obabel +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrotate.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: + from /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: + from /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -8142,61 +8182,48 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 82%] Linking CXX executable ../bin/obgen +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obconformer -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build -make[4]: 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/usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 -[ 81%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o +[ 82%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obsym.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obfitall -make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools 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-fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp -[ 82%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchem.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 82%] Linking CXX executable ../bin/obminimize -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 -[ 82%] Linking CXX executable ../bin/obfit -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: + from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 82%] Built target obfitall +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 82%] Built target obgen +make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: @@ -8210,10 +8237,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 82%] Built target pubchem -make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= +[ 82%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' @@ -8232,6 +8259,34 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 82%] Linking CXX executable ../bin/obminimize +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/tools/obprop.cpp:28: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 82%] Built target obminimize make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend @@ -8242,140 +8297,204 @@ make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 82%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp -[ 82%] Linking CXX executable ../bin/obprobe -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: + from /build/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 82%] Linking CXX executable ../bin/obfit +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: + from /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 82%] Built target obfit +[ 83%] Linking CXX executable ../bin/obsym +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 83%] Linking CXX executable ../bin/obrotate +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target obfit make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +[ 83%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 82%] Built target obprobe +[ 83%] Built target obrotate make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake --color= +[ 83%] Linking CXX executable ../bin/obthermo +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o +[ 83%] Built target obsym +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend +[ 83%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 82%] Linking CXX executable ../bin/obmm +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= +[ 83%] Linking CXX executable ../bin/obtautomer +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 83%] Linking CXX executable ../bin/obrotamer +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 +[ 83%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrms.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 83%] Linking CXX executable ../bin/obmm cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 83%] Linking CXX executable ../bin/obsym -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: + from /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: + from /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 83%] Built target obmm -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 83%] Linking CXX executable ../bin/obrotate -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 -[ 83%] Built target obsym +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 83%] Built target obthermo make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/GUI /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/GUI /build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 83%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrms.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 83%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp -[ 83%] Linking CXX executable ../bin/obtautomer -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 -[ 83%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemkinformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 83%] Built target obrotate +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target obtautomer make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend +[ 83%] Built target obrotamer +make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= +[ 83%] Linking CXX executable ../bin/obprobe +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build +make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 83%] Built target obmm +[ 83%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend [ 83%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp +[ 83%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target obprobe +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= +[ 83%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aligntest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: + from /build/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/tools/obrms.cpp:31: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 83%] Built target obtautomer -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= +[ 83%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/x86_64-linux-gnu/perl/5.36/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: + from /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, from /usr/include/c++/12/bits/locale_classes.h:40, from /usr/include/c++/12/bits/ios_base.h:41, @@ -8386,32 +8505,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build +[ 83%] Built target cmlreactformat +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 83%] Linking CXX executable ../bin/obthermo -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 83%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aligntest.cpp -[ 83%] Built target chemkinformat -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/x86_64-linux-gnu/perl/5.36/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp [ 84%] Linking CXX executable ../bin/obprop cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 -[ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8421,79 +8529,118 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obthermo -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= +[ 84%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: + from /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: + from /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/x86_64-linux-gnu/perl/5.36/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp -[ 84%] Linking CXX executable ../bin/obrotamer -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obprop -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/x86_64-linux-gnu/perl/5.36/CORE -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obrotamer [ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 85%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/tools/obrms.cpp:31: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target chemdoodlejsonformat +[ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp +[ 86%] Linking CXX executable ../bin/roundtrip +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 86%] Linking CXX executable ../bin/obdistgen +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 86%] Linking CXX executable ../bin/obgrep +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 86%] Built target obdistgen +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 86%] Linking CXX executable ../bin/obrms +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 86%] Built target roundtrip +[ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o +[ 86%] Linking CXX executable ../bin/test_inchiwrite +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 +cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aliastest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 86%] Built target obrms In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: + from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +[ 87%] Linking CXX executable ../bin/obspectrophore +cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 87%] Built target obgrep +[ 87%] Built target test_inchiwrite +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/buildertest.cpp +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 87%] Built target obspectrophore +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonstabletest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8503,14 +8650,14 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8524,45 +8671,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 85%] Linking CXX executable ../bin/roundtrip -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aliastest.cpp -[ 85%] Linking CXX executable ../bin/obgrep -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 85%] Linking CXX executable ../bin/obdistgen -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target roundtrip -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obgrep -[ 85%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 85%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlreactformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 86%] Linking CXX executable ../bin/test_inchiwrite -[ 86%] Built target obdistgen -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/buildertest.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target cmlreactformat -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target test_inchiwrite In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: + from /build/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8576,8 +8688,23 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp +In file included from /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: @@ -8590,13 +8717,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Linking CXX shared module ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8610,13 +8734,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Linking CXX executable ../bin/obspectrophore -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8626,14 +8747,14 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8647,11 +8768,46 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 87%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 87%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cistranstest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 88%] Built target pubchemjsonformat +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 88%] Built target cmlformat +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/graphsymtest.cpp +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/stdexcept:39, + from /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/gziptest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/addhtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8665,17 +8821,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target chemdoodlejsonformat -[ 86%] Built target obspectrophore -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonstabletest.cpp -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/implicitHtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8689,31 +8841,28 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Linking CXX executable ../bin/obrms -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/lssrtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/stdexcept:39, - from /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 87%] Built target obrms -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cistranstest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8727,12 +8876,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: + from /build/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8746,37 +8893,36 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: +/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/graphsymtest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/gziptest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/addhtest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/implicitHtest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/lssrtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: + from /build/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8790,10 +8936,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8807,9 +8955,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 88%] Linking CXX shared module ../../lib/x86_64-linux-gnu/cmlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; @@ -8848,23 +8993,18 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/periodictest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/regressionstest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8878,44 +9018,34 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: + from /build/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, + from /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp -[ 88%] Built target cmlformat +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8929,10 +9059,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/periodictest.cpp /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; @@ -8971,33 +9097,23 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/regressionstest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/rotortest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: + from /build/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9011,12 +9127,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smilestest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/squareplanartest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9032,22 +9150,8 @@ | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9061,23 +9165,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp -[ 90%] Linking CXX shared module ../../lib/x86_64-linux-gnu/pubchemjsonformat.so -/build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/x86_64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 90%] Built target pubchemjsonformat In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9091,31 +9182,17 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/squareplanartest.cpp -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: +/build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9129,8 +9206,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9144,12 +9221,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tautomertest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9163,14 +9244,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9187,7 +9268,7 @@ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9201,14 +9282,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9222,12 +9301,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/maereadertest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9258,6 +9335,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/maereadertest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aromatest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/openbabel-3.1.1+dfsg/test/atom.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9275,8 +9358,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9294,36 +9375,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/openbabel-3.1.1+dfsg/test/atom.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/openbabel-3.1.1+dfsg/test/bond.cpp -/build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: + from /build/openbabel-3.1.1+dfsg/test/atom.cpp:27: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:4: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/atom.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cansmi.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: @@ -9337,32 +9403,43 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cansmi.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversion.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/datatest.cpp +/build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/atom.cpp:27: + from /build/openbabel-3.1.1+dfsg/test/bond.cpp:28: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/atom.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/bond.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversion.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/datatest.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffgaff.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: + from /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9372,36 +9449,36 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/bond.cpp:28: + from /build/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/bond.cpp:25: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: + from /build/openbabel-3.1.1+dfsg/test/conversion.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/conversion.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9421,13 +9498,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o +[ 95%] Linking CXX executable ../../bin/obgui +cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffuff.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: @@ -9444,31 +9521,31 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/openbabel-3.1.1+dfsg/test/format.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/conversion.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/conversion.cpp:25: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/openbabel-3.1.1+dfsg/test/format.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/openbabel-3.1.1+dfsg/test/formula.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: + from /build/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9478,14 +9555,22 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 96%] Linking CXX shared module ../lib/x86_64-linux-gnu/plugin_charges.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o +[ 96%] Built target obgui +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: + from /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9495,13 +9580,14 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: + from /build/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9511,10 +9597,16 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/istream:38, from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/format.cpp:27: @@ -9528,10 +9620,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/openbabel-3.1.1+dfsg/test/math.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/openbabel-3.1.1+dfsg/test/mol.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/formula.cpp:30: @@ -9548,62 +9640,55 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/openbabel-3.1.1+dfsg/test/math.cpp -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/openbabel-3.1.1+dfsg/test/mol.cpp -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: + from /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/openbabel-3.1.1+dfsg/test/phmodel.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/openbabel-3.1.1+dfsg/test/phmodel.cpp +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/openbabel-3.1.1+dfsg/test/residue.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ringtest.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartstest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/openbabel-3.1.1+dfsg/test/residue.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/iterators.cpp:32: @@ -9620,51 +9705,56 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ringtest.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartstest.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartsparse.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/mol.cpp:26: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: + from /build/openbabel-3.1.1+dfsg/test/mol.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/openbabel-3.1.1+dfsg/test/unitcell.cpp +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/mol.cpp:26: + from /build/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/openbabel-3.1.1+dfsg/test/mol.cpp:25: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartsparse.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: @@ -9678,8 +9768,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smilesmatch.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/residue.cpp:26: @@ -9693,14 +9781,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/openbabel-3.1.1+dfsg/test/unitcell.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/obtest.cpp -[ 99%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: @@ -9717,22 +9797,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o +cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/x86_64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/obtest.cpp In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: @@ -9762,36 +9828,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target plugin_charges [ 99%] Linking CXX executable ../bin/test_runner cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o 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CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target test_runner -In file included from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, - from /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: -/build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 99%] Linking CXX executable ../../bin/obgui -cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/x86_64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 99%] Built target obgui [ 99%] Linking CXX shared module ../lib/x86_64-linux-gnu/_openbabel.so cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/x86_64-linux-gnu/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.11 ../lib/x86_64-linux-gnu/libopenbabel.so.7.0.0 @@ -9886,10 +9929,10 @@ BABEL_LIBDIR=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu \ dh_auto_test - cd builddir && make -j15 test ARGS\+=--verbose ARGS\+=-j15 + cd builddir && make -j16 test ARGS\+=--verbose ARGS\+=-j16 make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Running tests... -/usr/bin/ctest --force-new-ctest-process --verbose -j15 +/usr/bin/ctest --force-new-ctest-process --verbose -j16 UpdateCTestConfiguration from :/build/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl @@ -10036,7 +10079,6 @@ 15: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 15: Test timeout computed to be: 1500 - 1/229 Test #1: test_align_1 ..................... Passed 0.22 sec test 16 Start 16: test_automorphism_10 @@ -10046,7 +10088,7 @@ 16: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 16: Test timeout computed to be: 1500 - 2/229 Test #2: test_align_2 ..................... Passed 0.23 sec + 1/229 Test #1: test_align_1 ..................... Passed 0.04 sec test 17 Start 17: test_builder_1 @@ -10056,7 +10098,7 @@ 17: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 17: Test timeout computed to be: 1500 - 3/229 Test #3: test_align_3 ..................... Passed 0.22 sec + 2/229 Test #2: test_align_2 ..................... Passed 0.04 sec test 18 Start 18: test_builder_2 @@ -10066,9 +10108,7 @@ 18: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 18: Test timeout computed to be: 1500 -7: testAutomorphisms -7: 8 - 4/229 Test #7: test_automorphism_1 .............. Passed 0.18 sec + 3/229 Test #3: test_align_3 ..................... Passed 0.04 sec test 19 Start 19: test_builder_3 @@ -10078,8 +10118,20 @@ 19: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 19: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 19: Test timeout computed to be: 1500 +17: Starting forcefield.sdf +18: Starting filterset.sdf +19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 +12: Hao, Xu paper, fig. 2: structure 5 +11: Hao, Xu paper, fig. 2: structure 4 +15: Hao, Xu paper, fig. 2: structure 8 +14: Hao, Xu paper, fig. 2: structure 7 9: Hao, Xu paper, fig. 2: structure 2 - 5/229 Test #9: test_automorphism_3 .............. Passed 0.16 sec +13: Hao, Xu paper, fig. 2: structure 6 +8: Hao, Xu paper, fig. 2: structure 1 +10: Hao, Xu paper, fig. 2: structure 3 +7: testAutomorphisms +7: 8 + 4/229 Test #10: test_automorphism_4 .............. Passed 0.11 sec test 20 Start 20: test_builder_4 @@ -10089,8 +10141,7 @@ 20: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 20: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 20: Test timeout computed to be: 1500 -8: Hao, Xu paper, fig. 2: structure 1 - 6/229 Test #8: test_automorphism_2 .............. Passed 0.19 sec + 5/229 Test #7: test_automorphism_1 .............. Passed 0.12 sec test 21 Start 21: test_builder_5 @@ -10100,9 +10151,7 @@ 21: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 21: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 21: Test timeout computed to be: 1500 -17: Starting forcefield.sdf -6: - 7/229 Test #6: test_alias_1 ..................... Passed 0.23 sec + 6/229 Test #8: test_automorphism_2 .............. Passed 0.12 sec test 22 Start 22: test_builder_6 @@ -10112,15 +10161,7 @@ 22: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 22: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 22: Test timeout computed to be: 1500 -18: Starting filterset.sdf -10: Hao, Xu paper, fig. 2: structure 3 -19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 -11: Hao, Xu paper, fig. 2: structure 4 -20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 -12: Hao, Xu paper, fig. 2: structure 5 -13: Hao, Xu paper, fig. 2: structure 6 -21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O - 8/229 Test #10: test_automorphism_4 .............. Passed 0.20 sec + 7/229 Test #9: test_automorphism_3 .............. Passed 0.12 sec test 23 Start 23: test_canonconsistent_1 @@ -10130,7 +10171,7 @@ 23: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 23: Test timeout computed to be: 1500 - 9/229 Test #11: test_automorphism_5 .............. Passed 0.20 sec + 8/229 Test #11: test_automorphism_5 .............. Passed 0.12 sec test 24 Start 24: test_canonconsistent_2 @@ -10140,7 +10181,7 @@ 24: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 24: Test timeout computed to be: 1500 - 10/229 Test #12: test_automorphism_6 .............. Passed 0.20 sec + 9/229 Test #12: test_automorphism_6 .............. Passed 0.12 sec test 25 Start 25: test_canonconsistent_3 @@ -10150,7 +10191,7 @@ 25: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 25: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 25: Test timeout computed to be: 1500 - 11/229 Test #13: test_automorphism_7 .............. Passed 0.19 sec + 10/229 Test #15: test_automorphism_9 .............. Passed 0.11 sec test 26 Start 26: test_canonfragment_1 @@ -10160,9 +10201,7 @@ 26: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 26: Test timeout computed to be: 1500 -22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 -14: Hao, Xu paper, fig. 2: structure 7 - 12/229 Test #14: test_automorphism_8 .............. Passed 0.19 sec + 11/229 Test #14: test_automorphism_8 .............. Passed 0.12 sec test 27 Start 27: test_canonstable_1 @@ -10172,8 +10211,7 @@ 27: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 27: Test timeout computed to be: 1500 -15: Hao, Xu paper, fig. 2: structure 8 - 13/229 Test #5: test_align_5 ..................... Passed 0.36 sec + 12/229 Test #13: test_automorphism_7 .............. Passed 0.13 sec test 28 Start 28: test_carspacegroup_1 @@ -10183,7 +10221,11 @@ 28: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 28: Test timeout computed to be: 1500 - 14/229 Test #15: test_automorphism_9 .............. Passed 0.22 sec +16: Hao, Xu paper, fig. 2: structure 9 +20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 +21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O +22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 + 13/229 Test #16: test_automorphism_10 ............. Passed 0.12 sec test 29 Start 29: test_carspacegroup_2 @@ -10193,8 +10235,8 @@ 29: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 29: Test timeout computed to be: 1500 -16: Hao, Xu paper, fig. 2: structure 9 - 15/229 Test #16: test_automorphism_10 ............. Passed 0.25 sec +6: + 14/229 Test #6: test_alias_1 ..................... Passed 0.15 sec test 30 Start 30: test_carspacegroup_3 @@ -10208,7 +10250,7 @@ 21: *** Open Babel Warning in ParseSmiles 21: Ignoring stereochemistry. Not enough connections to this atom. 24: PASSED TESTS: 10/10 - 16/229 Test #24: test_canonconsistent_2 ........... Passed 0.20 sec + 15/229 Test #26: test_canonfragment_1 ............. Passed 0.07 sec test 31 Start 31: test_carspacegroup_4 @@ -10218,7 +10260,7 @@ 31: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 31: Test timeout computed to be: 1500 - 17/229 Test #4: test_align_4 ..................... Passed 0.50 sec + 16/229 Test #24: test_canonconsistent_2 ........... Passed 0.08 sec test 32 Start 32: test_cifspacegroup_1 @@ -10228,7 +10270,7 @@ 32: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 32: Test timeout computed to be: 1500 - 18/229 Test #28: test_carspacegroup_1 ............. Passed 0.14 sec + 17/229 Test #28: test_carspacegroup_1 ............. Passed 0.07 sec test 33 Start 33: test_cifspacegroup_2 @@ -10239,7 +10281,7 @@ 33: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 33: Test timeout computed to be: 1500 25: PASSED TESTS: 20/20 - 19/229 Test #26: test_canonfragment_1 ............. Passed 0.22 sec + 18/229 Test #25: test_canonconsistent_3 ........... Passed 0.11 sec test 34 Start 34: test_cifspacegroup_3 @@ -10249,7 +10291,7 @@ 34: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 34: Test timeout computed to be: 1500 - 20/229 Test #25: test_canonconsistent_3 ........... Passed 0.26 sec + 19/229 Test #34: test_cifspacegroup_3 ............. Passed 0.01 sec test 35 Start 35: test_cifspacegroup_4 @@ -10259,7 +10301,9 @@ 35: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 35: Test timeout computed to be: 1500 - 21/229 Test #34: test_cifspacegroup_3 ............. Passed 0.04 sec +18: 56 +17: + 20/229 Test #4: test_align_4 ..................... Passed 0.40 sec test 36 Start 36: test_cifspacegroup_5 @@ -10269,9 +10313,7 @@ 36: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 36: Test timeout computed to be: 1500 -18: 56 -17: - 22/229 Test #19: test_builder_3 ................... Passed 0.52 sec + 21/229 Test #22: test_builder_6 ................... Passed 0.28 sec test 37 Start 37: test_cifspacegroup_6 @@ -10281,7 +10323,7 @@ 37: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 37: Test timeout computed to be: 1500 - 23/229 Test #20: test_builder_4 ................... Passed 0.62 sec + 22/229 Test #5: test_align_5 ..................... Passed 0.42 sec test 38 Start 38: test_cifspacegroup_7 @@ -10291,7 +10333,7 @@ 38: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 38: Test timeout computed to be: 1500 - 24/229 Test #22: test_builder_6 ................... Passed 0.62 sec + 23/229 Test #21: test_builder_5 ................... Passed 0.30 sec test 39 Start 39: test_cifspacegroup_8 @@ -10301,7 +10343,7 @@ 39: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 39: Test timeout computed to be: 1500 - 25/229 Test #21: test_builder_5 ................... Passed 0.80 sec + 24/229 Test #19: test_builder_3 ................... Passed 0.40 sec test 40 Start 40: test_cifspacegroup_9 @@ -10311,8 +10353,7 @@ 40: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 40: Test timeout computed to be: 1500 -23: PASSED TESTS: 18/18 - 26/229 Test #23: test_canonconsistent_1 ........... Passed 1.39 sec + 25/229 Test #20: test_builder_4 ................... Passed 0.32 sec test 41 Start 41: test_cifspacegroup_10 @@ -10322,7 +10363,8 @@ 41: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 41: Test timeout computed to be: 1500 - 27/229 Test #29: test_carspacegroup_2 ............. Passed 2.03 sec +23: PASSED TESTS: 18/18 + 26/229 Test #23: test_canonconsistent_1 ........... Passed 0.39 sec test 42 Start 42: test_cifspacegroup_11 @@ -10332,7 +10374,7 @@ 42: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 42: Test timeout computed to be: 1500 - 28/229 Test #33: test_cifspacegroup_2 ............. Passed 2.04 sec + 27/229 Test #31: test_carspacegroup_4 ............. Passed 0.73 sec test 43 Start 43: test_cifspacegroup_12 @@ -10342,7 +10384,7 @@ 43: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 43: Test timeout computed to be: 1500 - 29/229 Test #36: test_cifspacegroup_5 ............. Passed 2.04 sec + 28/229 Test #29: test_carspacegroup_2 ............. Passed 0.81 sec test 44 Start 44: test_cifspacegroup_13 @@ -10352,7 +10394,7 @@ 44: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 44: Test timeout computed to be: 1500 - 30/229 Test #31: test_carspacegroup_4 ............. Passed 2.33 sec + 29/229 Test #30: test_carspacegroup_3 ............. Passed 0.86 sec test 45 Start 45: test_cistrans_1 @@ -10362,7 +10404,7 @@ 45: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 45: Test timeout computed to be: 1500 - 31/229 Test #45: test_cistrans_1 .................. Passed 0.05 sec + 30/229 Test #45: test_cistrans_1 .................. Passed 0.04 sec test 46 Start 46: test_cistrans_2 @@ -10372,7 +10414,7 @@ 46: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 46: Test timeout computed to be: 1500 - 32/229 Test #46: test_cistrans_2 .................. Passed 0.03 sec + 31/229 Test #46: test_cistrans_2 .................. Passed 0.05 sec test 47 Start 47: test_cistrans_3 @@ -10382,16 +10424,7 @@ 47: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 47: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 47: Test timeout computed to be: 1500 -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond begin id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond end id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. - 33/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec + 32/229 Test #33: test_cifspacegroup_2 ............. Passed 0.90 sec test 48 Start 48: test_cistrans_4 @@ -10401,7 +10434,16 @@ 48: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 48: Test timeout computed to be: 1500 - 34/229 Test #48: test_cistrans_4 .................. Passed 0.04 sec +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : double bond begin id is invalid. +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : double bond end id is invalid. +47: ============================== +47: *** Open Babel Error in SetConfig +47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. + 33/229 Test #47: test_cistrans_3 .................. Passed 0.04 sec test 49 Start 49: test_cistrans_5 @@ -10411,7 +10453,7 @@ 49: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 49: Test timeout computed to be: 1500 - 35/229 Test #49: test_cistrans_5 .................. Passed 0.03 sec + 34/229 Test #32: test_cifspacegroup_1 ............. Passed 0.96 sec test 50 Start 50: test_cistrans_6 @@ -10421,7 +10463,7 @@ 50: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 50: Test timeout computed to be: 1500 - 36/229 Test #44: test_cifspacegroup_13 ............ Passed 0.40 sec + 35/229 Test #48: test_cistrans_4 .................. Passed 0.08 sec test 51 Start 51: test_cistrans_7 @@ -10431,13 +10473,7 @@ 51: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 51: Test timeout computed to be: 1500 -35: ============================== -35: *** Open Babel Warning in Find -35: Unknown space group error, please file a bug report. -35: ============================== -35: *** Open Babel Warning in Do -35: Converting to P 1 cell using available symmetry transformations. - 37/229 Test #50: test_cistrans_6 .................. Passed 0.18 sec + 36/229 Test #49: test_cistrans_5 .................. Passed 0.06 sec test 52 Start 52: test_cistrans_8 @@ -10447,7 +10483,13 @@ 52: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 52: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 52: Test timeout computed to be: 1500 - 38/229 Test #35: test_cifspacegroup_4 ............. Passed 2.62 sec +35: ============================== +35: *** Open Babel Warning in Find +35: Unknown space group error, please file a bug report. +35: ============================== +35: *** Open Babel Warning in Do +35: Converting to P 1 cell using available symmetry transformations. + 37/229 Test #50: test_cistrans_6 .................. Passed 0.13 sec test 53 Start 53: test_cistrans_9 @@ -10457,7 +10499,7 @@ 53: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 53: Test timeout computed to be: 1500 - 39/229 Test #30: test_carspacegroup_3 ............. Passed 2.78 sec + 38/229 Test #35: test_cifspacegroup_4 ............. Passed 1.06 sec test 54 Start 54: test_conversion_1 @@ -10467,7 +10509,7 @@ 54: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 54: Test timeout computed to be: 1500 - 40/229 Test #51: test_cistrans_7 .................. Passed 0.23 sec + 39/229 Test #36: test_cifspacegroup_5 ............. Passed 0.98 sec test 55 Start 55: test_graphsym_1 @@ -10477,8 +10519,7 @@ 55: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 55: Test timeout computed to be: 1500 -55: Testing generic smiles <-> canonical smiles - 41/229 Test #32: test_cifspacegroup_1 ............. Passed 2.79 sec + 40/229 Test #37: test_cifspacegroup_6 ............. Passed 0.99 sec test 56 Start 56: test_graphsym_2 @@ -10488,7 +10529,8 @@ 56: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 56: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 56: Test timeout computed to be: 1500 - 42/229 Test #37: test_cifspacegroup_6 ............. Passed 2.57 sec +55: Testing generic smiles <-> canonical smiles + 41/229 Test #44: test_cifspacegroup_13 ............ Passed 0.45 sec test 57 Start 57: test_graphsym_3 @@ -10498,10 +10540,7 @@ 57: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 57: Test timeout computed to be: 1500 -52: ============================== -52: *** Open Babel Information in IsOnSameAtom -52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 43/229 Test #52: test_cistrans_8 .................. Passed 0.18 sec + 42/229 Test #51: test_cistrans_7 .................. Passed 0.24 sec test 58 Start 58: test_graphsym_4 @@ -10511,9 +10550,63 @@ 58: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 58: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 58: Test timeout computed to be: 1500 +52: ============================== +52: *** Open Babel Information in IsOnSameAtom +52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 56: Testing generic smiles <-> canonical smiles -58: stereo/razinger_fig7_20.mol +53: ============================== +53: *** Open Babel Information in IsOnSameAtom +53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. 57: stereo/razinger_fig3.mol + 43/229 Test #52: test_cistrans_8 .................. Passed 0.25 sec +test 59 + Start 59: test_graphsym_5 + +59: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" +59: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +59: Environment variables: +59: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +59: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +59: Test timeout computed to be: 1500 + 44/229 Test #53: test_cistrans_9 .................. Passed 0.17 sec +test 60 + Start 60: test_gzip_1 + +60: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" +60: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +60: Environment variables: +60: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +60: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +60: Test timeout computed to be: 1500 +58: stereo/razinger_fig7_20.mol +54: ============================== +54: *** Open Babel Warning in WriteMolecule +54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +54: # Unit tests for OBConversion +54: 1..9 +54: ok 1 +54: ok 2 +54: ok 3 +54: ok 4 +54: ok 5 +54: ok 6 +54: ok 7 +54: ok 8 +59: stereo/razinger_fig7_48.mol + 45/229 Test #54: test_conversion_1 ................ Passed 0.18 sec +test 61 + Start 61: test_addh_1 + +61: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" +61: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +61: Environment variables: +61: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +61: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +61: Test timeout computed to be: 1500 +60: +60: # Testing gzip handling... +61: +61: # Testing addh handling... 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N @@ -10607,157 +10700,17 @@ 55: Testing generic smiles <-> canonical smiles 55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 55: mol1.NumAtoms = 11 +56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O 55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C 55: mol2.NumAtoms = 11 55: . 55: - 44/229 Test #55: test_graphsym_1 .................. Passed 0.16 sec -test 59 - Start 59: test_graphsym_5 - -59: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" -59: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -59: Environment variables: -59: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -59: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -59: Test timeout computed to be: 1500 - 45/229 Test #38: test_cifspacegroup_7 ............. Passed 2.58 sec -test 60 - Start 60: test_gzip_1 - -60: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" -60: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -60: Environment variables: -60: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -60: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -60: Test timeout computed to be: 1500 -59: stereo/razinger_fig7_48.mol -58: 1: 3 -58: 2: 3 -58: 3: 4 -58: 4: 5 -58: 5: 5 -58: 6: 4 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: stereo/razinger_fig7_21.mol -58: 1: 4 -58: 2: 6 -58: 3: 5 -58: 4: 7 -58: 5: 5 -58: 6: 6 -58: 7: 2 -58: 8: 3 -58: 9: 3 -58: 10: 1 -58: 11: 1 -58: stereo/razinger_fig7_22.mol -58: 1: 2 -58: 2: 2 -58: 3: 2 -58: 4: 2 -58: 5: 1 -58: 6: 1 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_23.mol -58: 1: 4 -58: 2: 3 -58: 3: 4 -58: 4: 3 -58: 5: 1 -58: 6: 2 -58: 7: 1 -58: 8: 2 -58: stereo/razinger_fig7_24.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 2 -58: 6: 2 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_25.mol -58: 1: 2 -58: 2: 3 -58: 3: 4 -58: 4: 2 -58: 5: 3 -58: 6: 3 -58: 7: 4 -58: 8: 4 -58: 9: 1 -58: 10: 4 -58: 11: 1 -58: 12: 1 -58: 13: 2 -58: 14: 3 -58: 15: 2 -58: 16: 1 -58: stereo/razinger_fig7_26.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 3 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: 11: 2 -58: 12: 2 -58: stereo/razinger_fig7_27.mol -58: 1: 6 -58: 2: 4 -58: 3: 5 -58: 4: 8 -58: 5: 5 -58: 6: 4 -58: 7: 7 -58: 8: 2 -58: 9: 3 -58: 10: 1 -58: stereo/razinger_fig7_28.mol -58: 1: 2 -58: 2: 3 -58: 3: 2 -58: 4: 3 -58: 5: 2 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 1 -58: stereo/razinger_fig7_29.mol -58: 1: 3 -58: 2: 5 -58: 3: 4 -58: 4: 6 -58: 5: 4 -58: 6: 5 -58: 7: 1 -58: 8: 1 -58: 9: 2 -60: -60: # Testing gzip handling... -53: ============================== -53: *** Open Babel Information in IsOnSameAtom -53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 46/229 Test #58: test_graphsym_4 .................. Passed 0.15 sec -test 61 - Start 61: test_addh_1 - -61: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" -61: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -61: Environment variables: -61: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -61: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -61: Test timeout computed to be: 1500 - 47/229 Test #53: test_cistrans_9 .................. Passed 0.33 sec +56: mol1.NumAtoms = 24 +56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O +56: mol2.NumAtoms = 24 +56: . +56: + 46/229 Test #55: test_graphsym_1 .................. Passed 0.20 sec test 62 Start 62: test_implicitH_1 @@ -10767,22 +10720,7 @@ 62: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 62: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 62: Test timeout computed to be: 1500 -61: -61: # Testing addh handling... -54: ============================== -54: *** Open Babel Warning in WriteMolecule -54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -54: # Unit tests for OBConversion -54: 1..9 -54: ok 1 -54: ok 2 -54: ok 3 -54: ok 4 -54: ok 5 -54: ok 6 -54: ok 7 -54: ok 8 - 48/229 Test #54: test_conversion_1 ................ Passed 0.37 sec + 47/229 Test #56: test_graphsym_2 .................. Passed 0.20 sec test 63 Start 63: test_lssr_1 @@ -10792,22 +10730,6 @@ 63: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 63: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 63: Test timeout computed to be: 1500 -56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O - 49/229 Test #39: test_cifspacegroup_8 ............. Passed 2.76 sec -test 64 - Start 64: test_lssr_2 - -64: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" -64: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -64: Environment variables: -64: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -64: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -64: Test timeout computed to be: 1500 -56: mol1.NumAtoms = 24 -56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O -56: mol2.NumAtoms = 24 -56: . -56: 57: 1: 1 57: 2: 1 57: 3: 1 @@ -10857,6 +10779,7 @@ 57: 11: 4 57: 12: 4 57: stereo/razinger_fig7_4.mol +63: Shuffling: aromatics.smi 57: 1: 7 57: 2: 5 57: 3: 6 @@ -10868,6 +10791,17 @@ 57: 9: 4 57: 10: 3 57: stereo/razinger_fig7_5.mol +58: 1: 3 +58: 2: 3 +58: 3: 4 +58: 4: 5 +58: 5: 5 +58: 6: 4 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: stereo/razinger_fig7_21.mol 57: 1: 4 57: 2: 4 57: 3: 4 @@ -10882,6 +10816,18 @@ 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol +58: 1: 4 +58: 2: 6 +58: 3: 5 +58: 4: 7 +58: 5: 5 +58: 6: 6 +58: 7: 2 +58: 8: 3 +58: 9: 3 +58: 10: 1 +58: 11: 1 +58: stereo/razinger_fig7_22.mol 57: 1: 3 57: 2: 4 57: 3: 3 @@ -10896,6 +10842,64 @@ 57: 12: 1 57: 13: 2 57: stereo/razinger_fig7_7.mol +59: 1: 2 +59: 2: 3 +59: 3: 3 +59: 4: 2 +59: 5: 1 +59: 6: 1 +59: 7: 2 +59: 8: 1 +59: 9: 1 +59: 10: 2 +59: stereo/razinger_fig7_49.mol + 48/229 Test #38: test_cifspacegroup_7 ............. Passed 1.22 sec +test 64 + Start 64: test_lssr_2 + +64: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" +64: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +64: Environment variables: +64: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +64: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +64: Test timeout computed to be: 1500 +59: 1: 5 +59: 2: 11 +59: 3: 10 +59: 4: 7 +59: 5: 2 +59: 6: 3 +59: 7: 6 +59: 8: 4 +59: 9: 9 +59: 10: 8 +59: 11: 1 +59: stereo/razinger_fig7_50.mol +59: 1: 3 +59: 2: 5 +59: 3: 5 +59: 4: 3 +59: 5: 1 +59: 6: 1 +59: 7: 4 +59: 8: 2 +59: 9: 4 +59: stereo/razinger_fig7_51.mol +59: 1: 3 +59: 2: 6 +59: 3: 7 +59: 4: 5 +59: 5: 1 +59: 6: 2 +59: 7: 4 +59: 8: 4 +59: 9: 6 +59: 10: 7 +59: 11: 3 +59: 12: 2 +59: 13: 1 +59: 14: 5 +59: stereo/razinger_fig7_52.mol 57: 1: 6 57: 2: 7 57: 3: 5 @@ -10924,6 +10928,79 @@ 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_9.mol +59: 1: 2 +59: 2: 4 +59: 3: 4 +59: 4: 2 +59: 5: 1 +59: 6: 1 +59: 7: 3 +59: 8: 4 +59: 9: 4 +59: 10: 3 +59: 11: 2 +59: 12: 1 +59: 13: 1 +59: 14: 2 +59: stereo/razinger_fig7_58.mol +58: 1: 2 +58: 2: 2 +58: 3: 2 +58: 4: 2 +58: 5: 1 +58: 6: 1 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_23.mol +58: 1: 4 +58: 2: 3 +58: 3: 4 +58: 4: 3 +58: 5: 1 +58: 6: 2 +58: 7: 1 +58: 8: 2 +58: stereo/razinger_fig7_24.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 2 +58: 6: 2 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_25.mol +58: 1: 2 +58: 2: 3 +58: 3: 4 +58: 4: 2 +58: 5: 3 +58: 6: 3 +58: 7: 4 +58: 8: 4 +58: 9: 1 +58: 10: 4 +58: 11: 1 +58: 12: 1 +58: 13: 2 +58: 14: 3 +58: 15: 2 +58: 16: 1 +58: stereo/razinger_fig7_26.mol +64: Shuffling: nci.smi +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 3 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: 11: 2 +58: 12: 2 +58: stereo/razinger_fig7_27.mol 57: 1: 8 57: 2: 10 57: 3: 9 @@ -10938,6 +11015,19 @@ 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_10.mol +61: /build/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf +59: 1: 3 +59: 2: 2 +59: 3: 4 +59: 4: 4 +59: 5: 5 +59: 6: 2 +59: 7: 3 +59: 8: 3 +59: 9: 3 +59: 10: 1 +59: 11: 1 +59: stereo/razinger_fig7_59.mol 57: 1: 10 57: 2: 13 57: 3: 11 @@ -10952,6 +11042,91 @@ 57: 12: 3 57: 13: 4 57: stereo/razinger_fig7_11.mol +59: 1: 2 +59: 2: 4 +59: 3: 2 +59: 4: 3 +59: 5: 3 +59: 6: 2 +59: 7: 3 +59: 8: 3 +59: 9: 2 +59: 10: 1 +59: 11: 1 +59: 12: 1 +59: 13: 1 +59: stereo/razinger_fig7_60.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf +58: 1: 6 +58: 2: 4 +58: 3: 5 +58: 4: 8 +58: 5: 5 +58: 6: 4 +58: 7: 7 +58: 8: 2 +58: 9: 3 +58: 10: 1 +58: stereo/razinger_fig7_28.mol +59: 1: 3 +59: 2: 7 +59: 3: 4 +59: 4: 5 +59: 5: 6 +59: 6: 4 +59: 7: 5 +59: 8: 6 +59: 9: 3 +59: 10: 2 +59: 11: 1 +59: 12: 2 +59: 13: 1 +59: stereo/razinger_fig7_64.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf +59: 1: 4 +59: 2: 7 +59: 3: 6 +59: 4: 8 +59: 5: 3 +59: 6: 2 +59: 7: 4 +59: 8: 2 +59: 9: 3 +59: 10: 8 +59: 11: 5 +59: 12: 5 +59: 13: 1 +59: 14: 1 +59: stereo/razinger_fig7_69.mol +58: 1: 2 +58: 2: 3 +58: 3: 2 +58: 4: 3 +58: 5: 2 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 1 +58: stereo/razinger_fig7_29.mol +59: 1: 2 +59: 2: 2 +59: 3: 2 +59: 4: 2 +59: 5: 2 +59: 6: 2 +59: 7: 1 +59: 8: 1 +59: 9: 1 +59: 10: 1 +59: 11: 1 +59: 12: 1 57: 1: 2 57: 2: 8 57: 3: 1 @@ -10988,6 +11163,34 @@ 57: 16: 14 57: 17: 17 57: stereo/razinger_fig7_13.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf + 49/229 Test #59: test_graphsym_5 .................. Passed 0.26 sec +test 65 + Start 65: test_lssr_3 + +65: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" +65: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +65: Environment variables: +65: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +65: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +65: Test timeout computed to be: 1500 +58: 1: 3 +58: 2: 5 +58: 3: 4 +58: 4: 6 +58: 5: 4 +58: 6: 5 +58: 7: 1 +58: 8: 1 +58: 9: 2 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf 57: 1: 4 57: 2: 4 57: 3: 3 @@ -11003,6 +11206,26 @@ 57: 13: 2 57: 14: 1 57: stereo/razinger_fig7_14.mol + 50/229 Test #58: test_graphsym_4 .................. Passed 0.30 sec +test 66 + Start 66: test_lssr_4 + +66: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" +66: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +66: Environment variables: +66: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +66: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +66: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf 57: 1: 2 57: 2: 3 57: 3: 4 @@ -11020,6 +11243,7 @@ 57: 7: 2 57: 8: 1 57: stereo/razinger_fig7_16.mol +65: Shuffling: attype.00.smi 57: 1: 2 57: 2: 3 57: 3: 4 @@ -11029,6 +11253,10 @@ 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_17.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf 57: 1: 3 57: 2: 5 57: 3: 4 @@ -11038,6 +11266,22 @@ 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_18.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf +66: Shuffling: rings/tetrahedron.mdl +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf 57: 1: 3 57: 2: 2 57: 3: 2 @@ -11047,6 +11291,8 @@ 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf 57: 1: 3 57: 2: 4 57: 3: 5 @@ -11056,161 +11302,7 @@ 57: 7: 1 57: 8: 2 57: 9: 2 - 50/229 Test #56: test_graphsym_2 .................. Passed 0.37 sec -test 65 - Start 65: test_lssr_3 - -65: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" -65: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -65: Environment variables: -65: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -65: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -65: Test timeout computed to be: 1500 - 51/229 Test #57: test_graphsym_3 .................. Passed 0.38 sec -test 66 - Start 66: test_lssr_4 - -66: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" -66: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -66: Environment variables: -66: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -66: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -66: Test timeout computed to be: 1500 -64: Shuffling: nci.smi -63: Shuffling: aromatics.smi -59: 1: 2 -59: 2: 3 -59: 3: 3 -59: 4: 2 -59: 5: 1 -59: 6: 1 -59: 7: 2 -59: 8: 1 -59: 9: 1 -59: 10: 2 -59: stereo/razinger_fig7_49.mol -59: 1: 5 -59: 2: 11 -59: 3: 10 -59: 4: 7 -59: 5: 2 -59: 6: 3 -59: 7: 6 -59: 8: 4 -59: 9: 9 -59: 10: 8 -59: 11: 1 -59: stereo/razinger_fig7_50.mol -59: 1: 3 -59: 2: 5 -59: 3: 5 -59: 4: 3 -59: 5: 1 -59: 6: 1 -59: 7: 4 -59: 8: 2 -59: 9: 4 -59: stereo/razinger_fig7_51.mol -59: 1: 3 -59: 2: 6 -59: 3: 7 -59: 4: 5 -59: 5: 1 -59: 6: 2 -59: 7: 4 -59: 8: 4 -59: 9: 6 -59: 10: 7 -59: 11: 3 -59: 12: 2 -59: 13: 1 -59: 14: 5 -59: stereo/razinger_fig7_52.mol -59: 1: 2 -59: 2: 4 -59: 3: 4 -59: 4: 2 -59: 5: 1 -59: 6: 1 -59: 7: 3 -59: 8: 4 -59: 9: 4 -59: 10: 3 -59: 11: 2 -59: 12: 1 -59: 13: 1 -59: 14: 2 -59: stereo/razinger_fig7_58.mol -59: 1: 3 -59: 2: 2 -59: 3: 4 -59: 4: 4 -59: 5: 5 -59: 6: 2 -59: 7: 3 -59: 8: 3 -59: 9: 3 -59: 10: 1 -59: 11: 1 -59: stereo/razinger_fig7_59.mol -59: 1: 2 -59: 2: 4 -59: 3: 2 -59: 4: 3 -59: 5: 3 -59: 6: 2 -59: 7: 3 -59: 8: 3 -59: 9: 2 -59: 10: 1 -59: 11: 1 -59: 12: 1 -59: 13: 1 -59: stereo/razinger_fig7_60.mol -59: 1: 3 -59: 2: 7 -59: 3: 4 -59: 4: 5 -59: 5: 6 -59: 6: 4 -59: 7: 5 -59: 8: 6 -59: 9: 3 -59: 10: 2 -59: 11: 1 -59: 12: 2 -59: 13: 1 -59: stereo/razinger_fig7_64.mol -59: 1: 4 -59: 2: 7 -59: 3: 6 -59: 4: 8 -59: 5: 3 -59: 6: 2 -59: 7: 4 -59: 8: 2 -59: 9: 3 -59: 10: 8 -59: 11: 5 -59: 12: 5 -59: 13: 1 -59: 14: 1 -59: stereo/razinger_fig7_69.mol -59: 1: 2 -59: 2: 2 -59: 3: 2 -59: 4: 2 -59: 5: 2 -59: 6: 2 -59: 7: 1 -59: 8: 1 -59: 9: 1 -59: 10: 1 -59: 11: 1 -59: 12: 1 -65: Shuffling: attype.00.smi -66: Shuffling: rings/tetrahedron.mdl - 52/229 Test #59: test_graphsym_5 .................. Passed 0.34 sec + 51/229 Test #40: test_cifspacegroup_9 ............. Passed 1.34 sec test 67 Start 67: test_lssr_5 @@ -11220,22 +11312,19 @@ 67: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 67: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 67: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf -67: Verify LSSR: rings/tetrahedron.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf + 52/229 Test #57: test_graphsym_3 .................. Passed 0.38 sec +test 68 + Start 68: test_isomorphism_1 + +68: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" +68: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +68: Environment variables: +68: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +68: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +68: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 62: 62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 @@ -11288,17 +11377,8 @@ 62: 62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 62: - 53/229 Test #40: test_cifspacegroup_9 ............. Passed 2.87 sec -test 68 - Start 68: test_isomorphism_1 - -68: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" -68: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -68: Environment variables: -68: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -68: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -68: Test timeout computed to be: 1500 - 54/229 Test #62: test_implicitH_1 ................. Passed 0.41 sec +67: Verify LSSR: rings/tetrahedron.mdl + 53/229 Test #62: test_implicitH_1 ................. Passed 0.24 sec test 69 Start 69: test_isomorphism_2 @@ -11308,46 +11388,6 @@ 69: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 69: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 69: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf -69: testIsomorphism2 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf -66: Shuffling: rings/cubane.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf @@ -11355,7 +11395,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf -66: Shuffling: rings/cubane2.mdl 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf @@ -11363,6 +11402,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf +69: testIsomorphism2 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf @@ -11374,7 +11414,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf -66: Shuffling: rings/octahedron.mdl 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf @@ -11386,58 +11425,29 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf -66: Shuffling: rings/bridged1.mdl 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf +66: Shuffling: rings/cubane.mdl 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf -66: Shuffling: rings/fullerene20.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf 67: Verify LSSR: rings/cubane.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf 67: Verify LSSR: rings/cubane2.mdl +66: Shuffling: rings/cubane2.mdl +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf 67: Verify LSSR: rings/octahedron.mdl 67: Verify LSSR: rings/bridged1.mdl 67: Verify LSSR: rings/fullerene20.mdl 67: Verify LSSR: rings/fullerene60.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf -69: 1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf - 55/229 Test #69: test_isomorphism_2 ............... Passed 0.39 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf + 54/229 Test #41: test_cifspacegroup_10 ............ Passed 1.54 sec test 70 Start 70: test_isomorphism_3 @@ -11447,11 +11457,7 @@ 70: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 70: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 70: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf - 56/229 Test #68: test_isomorphism_1 ............... Passed 0.42 sec + 55/229 Test #68: test_isomorphism_1 ............... Passed 0.20 sec test 71 Start 71: test_isomorphism_4 @@ -11461,17 +11467,16 @@ 71: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 71: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 71: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf +69: 1 +66: Shuffling: rings/octahedron.mdl 70: testIsomorphism3 - 57/229 Test #67: test_lssr_5 ...................... Passed 0.62 sec + 56/229 Test #69: test_isomorphism_2 ............... Passed 0.19 sec test 72 Start 72: test_isomorphism_5 @@ -11481,50 +11486,13 @@ 72: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 72: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 72: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf +66: Shuffling: rings/bridged1.mdl 71: testIsomorphism4 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf - 58/229 Test #41: test_cifspacegroup_10 ............ Passed 2.86 sec + 57/229 Test #67: test_lssr_5 ...................... Passed 0.25 sec test 73 Start 73: test_isomorphism_6 @@ -11534,30 +11502,19 @@ 73: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 73: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 73: Test timeout computed to be: 1500 -66: Shuffling: rings/fullerene60.mdl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf -70: 2 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf - 59/229 Test #70: test_isomorphism_3 ............... Passed 0.31 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf +66: Shuffling: rings/fullerene20.mdl + 58/229 Test #39: test_cifspacegroup_8 ............. Passed 1.62 sec test 74 Start 74: test_isomorphism_7 @@ -11567,16 +11524,7 @@ 74: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 74: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 74: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf -73: testAutomorphismMask - 60/229 Test #63: test_lssr_1 ...................... Passed 1.06 sec + 59/229 Test #63: test_lssr_1 ...................... Passed 0.47 sec test 75 Start 75: test_isomorphism_8 @@ -11586,34 +11534,22 @@ 75: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 75: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 75: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf +73: testAutomorphismMask 74: testAutomorphismMask2 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf -71: 2 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf 75: testAutomorphismPreMapping -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf - 61/229 Test #42: test_cifspacegroup_11 ............ Passed 2.33 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf + 60/229 Test #42: test_cifspacegroup_11 ............ Passed 1.60 sec test 76 Start 76: test_isomorphism_9 @@ -11623,23 +11559,19 @@ 76: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 76: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 76: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf -72: 3 -72: 1 -72: 2 -72: 1 - 62/229 Test #71: test_isomorphism_4 ............... Passed 0.46 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf +76: testIsomorphism9 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf +70: 2 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf + 61/229 Test #70: test_isomorphism_3 ............... Passed 0.18 sec test 77 Start 77: test_multicml_1 @@ -11649,13 +11581,15 @@ 77: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 77: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 77: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf - 63/229 Test #72: test_isomorphism_5 ............... Passed 0.44 sec +71: 2 +66: Shuffling: rings/fullerene60.mdl +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf + 62/229 Test #71: test_isomorphism_4 ............... Passed 0.18 sec test 78 Start 78: test_periodic_1 @@ -11665,24 +11599,20 @@ 78: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 78: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 78: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf 77: -76: testIsomorphism9 77: # Testing handling of multi-molecule cml files... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf - 64/229 Test #78: test_periodic_1 .................. Passed 0.08 sec +72: 3 +72: 1 +72: 2 +72: 1 + 63/229 Test #72: test_isomorphism_5 ............... Passed 0.18 sec test 79 Start 79: test_periodic_2 @@ -11692,16 +11622,12 @@ 79: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 79: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 79: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf -75: 2 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf 73: 4 73: 8 73: 0 1 2 3 4 5 9 8 7 10 11 12 13 @@ -11712,12 +11638,7 @@ 73: 10 7 8 13 12 11 9 2 3 4 5 0 1 73: 12 13 8 7 10 11 9 2 1 0 5 4 3 73: 12 13 8 7 10 11 9 2 3 4 5 0 1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf - 65/229 Test #74: test_isomorphism_7 ............... Passed 0.35 sec + 64/229 Test #78: test_periodic_1 .................. Passed 0.03 sec test 80 Start 80: test_periodic_3 @@ -11727,16 +11648,15 @@ 80: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 80: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 80: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf - 66/229 Test #73: test_isomorphism_6 ............... Passed 0.49 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf +75: 2 + 65/229 Test #73: test_isomorphism_6 ............... Passed 0.20 sec test 81 Start 81: test_periodic_4 @@ -11746,7 +11666,7 @@ 81: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 81: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 81: Test timeout computed to be: 1500 - 67/229 Test #75: test_isomorphism_8 ............... Passed 0.38 sec + 66/229 Test #75: test_isomorphism_8 ............... Passed 0.18 sec test 82 Start 82: test_regressions_1 @@ -11756,7 +11676,7 @@ 82: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 82: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 82: Test timeout computed to be: 1500 - 68/229 Test #79: test_periodic_2 .................. Passed 0.16 sec + 67/229 Test #79: test_periodic_2 .................. Passed 0.08 sec test 83 Start 83: test_regressions_221 @@ -11766,30 +11686,27 @@ 83: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 83: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf - 69/229 Test #43: test_cifspacegroup_12 ............ Passed 2.52 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf + 68/229 Test #74: test_isomorphism_7 ............... Passed 0.24 sec test 84 Start 84: test_regressions_222 @@ -11799,7 +11716,7 @@ 84: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 84: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 84: Test timeout computed to be: 1500 - 70/229 Test #81: test_periodic_4 .................. Passed 0.09 sec + 69/229 Test #43: test_cifspacegroup_12 ............ Passed 1.36 sec test 85 Start 85: test_regressions_223 @@ -11809,52 +11726,7 @@ 85: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 85: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 85: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf - 71/229 Test #60: test_gzip_1 ...................... Passed 1.83 sec + 70/229 Test #81: test_periodic_4 .................. Passed 0.09 sec test 86 Start 86: test_regressions_224 @@ -11864,20 +11736,26 @@ 86: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 86: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 86: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf - 72/229 Test #76: test_isomorphism_9 ............... Passed 0.56 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf + 71/229 Test #76: test_isomorphism_9 ............... Passed 0.24 sec test 87 Start 87: test_regressions_225 @@ -11887,7 +11765,20 @@ 87: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 87: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 87: Test timeout computed to be: 1500 - 73/229 Test #77: test_multicml_1 .................. Passed 0.54 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf + 72/229 Test #77: test_multicml_1 .................. Passed 0.20 sec test 88 Start 88: test_regressions_226 @@ -11897,39 +11788,22 @@ 88: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 88: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 88: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf - 74/229 Test #80: test_periodic_3 .................. Passed 0.47 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf + 73/229 Test #80: test_periodic_3 .................. Passed 0.19 sec test 89 Start 89: test_regressions_227 @@ -11939,16 +11813,10 @@ 89: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 89: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 89: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf - 75/229 Test #83: test_regressions_221 ............. Passed 0.44 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf + 74/229 Test #82: test_regressions_1 ............... Passed 0.18 sec test 90 Start 90: test_regressions_228 @@ -11958,12 +11826,22 @@ 90: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 90: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 90: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf - 76/229 Test #82: test_regressions_1 ............... Passed 0.50 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf + 75/229 Test #83: test_regressions_221 ............. Passed 0.21 sec test 91 Start 91: test_regressions_240 @@ -11973,7 +11851,9 @@ 91: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 91: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 91: Test timeout computed to be: 1500 - 77/229 Test #84: test_regressions_222 ............. Passed 0.47 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf + 76/229 Test #84: test_regressions_222 ............. Passed 0.21 sec test 92 Start 92: test_regressions_241 @@ -11983,14 +11863,7 @@ 92: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 92: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 92: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf - 78/229 Test #85: test_regressions_223 ............. Passed 0.47 sec + 77/229 Test #85: test_regressions_223 ............. Passed 0.21 sec test 93 Start 93: test_regressions_242 @@ -12000,20 +11873,119 @@ 93: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 93: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 93: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf + 78/229 Test #86: test_regressions_224 ............. Passed 0.20 sec +test 94 + Start 94: test_regressions_1794 + +94: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" +94: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +94: Environment variables: +94: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +94: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +94: Test timeout computed to be: 1500 + 79/229 Test #87: test_regressions_225 ............. Passed 0.19 sec +test 95 + Start 95: test_regressions_2111 + +95: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" +95: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +95: Environment variables: +95: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +95: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +95: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf + 80/229 Test #60: test_gzip_1 ...................... Passed 1.09 sec +test 96 + Start 96: test_rotor_1 + +96: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" +96: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +96: Environment variables: +96: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +96: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +96: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf + 81/229 Test #90: test_regressions_228 ............. Passed 0.16 sec +test 97 + Start 97: test_rotor_2 + +97: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" +97: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +97: Environment variables: +97: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +97: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +97: Test timeout computed to be: 1500 + 82/229 Test #96: test_rotor_1 ..................... Passed 0.04 sec +test 98 + Start 98: test_rotor_3 + +98: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" +98: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +98: Environment variables: +98: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +98: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +98: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf + 83/229 Test #89: test_regressions_227 ............. Passed 0.22 sec +test 99 + Start 99: test_rotor_4 + +99: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" +99: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +99: Environment variables: +99: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +99: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +99: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf 88: Rep: 0 88: 0 [H] --> [H] ([H]) 88: 1 [H][H] --> [H][H] ([H][H]) @@ -12122,114 +12094,14 @@ 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf - 79/229 Test #88: test_regressions_226 ............. Passed 0.32 sec -test 94 - Start 94: test_regressions_1794 - -94: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" -94: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -94: Environment variables: -94: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -94: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -94: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf - 80/229 Test #90: test_regressions_228 ............. Passed 0.17 sec -test 95 - Start 95: test_regressions_2111 - -95: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" -95: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -95: Environment variables: -95: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -95: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -95: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf - 81/229 Test #86: test_regressions_224 ............. Passed 0.42 sec -test 96 - Start 96: test_rotor_1 - -96: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" -96: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -96: Environment variables: -96: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -96: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -96: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf - 82/229 Test #91: test_regressions_240 ............. Passed 0.17 sec -test 97 - Start 97: test_rotor_2 - -97: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" -97: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -97: Environment variables: -97: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -97: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -97: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf - 83/229 Test #87: test_regressions_225 ............. Passed 0.43 sec -test 98 - Start 98: test_rotor_3 - -98: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" -98: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -98: Environment variables: -98: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -98: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -98: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf - 84/229 Test #96: test_rotor_1 ..................... Passed 0.08 sec -test 99 - Start 99: test_rotor_4 - -99: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" -99: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -99: Environment variables: -99: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -99: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -99: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf - 85/229 Test #89: test_regressions_227 ............. Passed 0.36 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf + 84/229 Test #88: test_regressions_226 ............. Passed 0.28 sec test 100 Start 100: test_shuffle_1 @@ -12239,43 +12111,30 @@ 100: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 100: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 100: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt8_uaa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1guh_gsb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gvc_nta.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw1_nin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf 100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzr_c15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf + 85/229 Test #92: test_regressions_241 ............. Passed 0.18 sec +test 101 + Start 101: test_shuffle_2 + +101: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" +101: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +101: Environment variables: +101: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +101: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +101: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf 93: ============================== 93: *** Open Babel Warning in parseAtomRecord 93: WARNING: Problems reading a PDBQT file @@ -12346,29 +12205,9 @@ 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf - 86/229 Test #92: test_regressions_241 ............. Passed 0.37 sec -test 101 - Start 101: test_shuffle_2 - -101: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" -101: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -101: Environment variables: -101: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -101: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -101: Test timeout computed to be: 1500 -95: ============================== -95: *** Open Babel Warning in InChI code -95: #1 :Omitted undefined stereo -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf - 87/229 Test #93: test_regressions_242 ............. Passed 0.37 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf + 86/229 Test #91: test_regressions_240 ............. Passed 0.22 sec test 102 Start 102: test_shuffle_3 @@ -12378,14 +12217,7 @@ 102: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 102: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 102: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf -101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 - 88/229 Test #94: test_regressions_1794 ............ Passed 0.32 sec + 87/229 Test #94: test_regressions_1794 ............ Passed 0.19 sec test 103 Start 103: test_shuffle_4 @@ -12395,7 +12227,27 @@ 103: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 103: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 103: Test timeout computed to be: 1500 - 89/229 Test #95: test_regressions_2111 ............ Passed 0.32 sec +95: ============================== +95: *** Open Babel Warning in InChI code +95: #1 :Omitted undefined stereo +101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf + 88/229 Test #93: test_regressions_242 ............. Passed 0.23 sec test 104 Start 104: test_shuffle_5 @@ -12405,22 +12257,7 @@ 104: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 104: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 104: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf -102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 - 90/229 Test #97: test_rotor_2 ..................... Passed 0.30 sec + 89/229 Test #95: test_regressions_2111 ............ Passed 0.22 sec test 105 Start 105: test_smiles_1 @@ -12430,12 +12267,21 @@ 105: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 105: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 105: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf +102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 103: True Shuffling: stereo/razinger_fig7_19_spec1.mol -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf - 91/229 Test #98: test_rotor_3 ..................... Passed 0.31 sec + 90/229 Test #97: test_rotor_2 ..................... Passed 0.19 sec test 106 Start 106: test_smiles_2 @@ -12445,21 +12291,12 @@ 106: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 106: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 106: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf 104: True Shuffling: stereo/canon1.mol -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf 105: testTetrahedralStereo1() -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf - 92/229 Test #99: test_rotor_4 ..................... Passed 0.32 sec + 91/229 Test #98: test_rotor_3 ..................... Passed 0.20 sec test 107 Start 107: test_smiles_3 @@ -12469,56 +12306,90 @@ 107: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 107: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 107: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf 106: Testing generic smiles <-> canonical smiles + 92/229 Test #99: test_rotor_4 ..................... Passed 0.20 sec +test 108 + Start 108: test_spectrophore_1 + +108: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" +108: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +108: Environment variables: +108: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +108: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +108: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf +107: Testing generic smiles <-> canonical smiles 100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -107: Testing generic smiles <-> canonical smiles -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: +101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -12526,49 +12397,83 @@ 100: ==================== end doRoundtrip ========================= 100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec2.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec3.mol +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec4.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec5.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf 102: ref = O[C@@H]1CC[C@@H](CC1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: +101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -12578,24 +12483,6 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec2.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= @@ -12606,24 +12493,36 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= +102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_20_spec1.mol +100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N +100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N +100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec3.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec4.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C +103: True Shuffling: stereo/razinger_fig7_26_spec1.mol +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -12635,23 +12534,7 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 105: smiles: C[C@H](O)N 105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) 105: @@ -12666,31 +12549,6 @@ 105: 105: Testing generic smiles <-> canonical smiles 105: smiles: Cl[C@@](CCl)(I)Br -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec5.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf 105: mol.NumAtoms = 6 105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) 105: canSmiles: ClC[C@](I)(Br)Cl @@ -12707,32 +12565,89 @@ 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_20_spec1.mol -103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_26_spec1.mol 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= +102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 +102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_59_spec1.mol +103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C +104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 +104: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_30.mol +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= + 93/229 Test #105: test_smiles_1 .................... Passed 0.18 sec +test 109 + Start 109: test_spectrophore_2 + +109: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" +109: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +109: Environment variables: +109: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +109: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +109: Test timeout computed to be: 1500 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 106: smiles: F[Po@SP1](Cl)(Br)I 106: mol.NumAtoms = 5 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) @@ -12759,45 +12674,13 @@ 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf - 93/229 Test #105: test_smiles_1 .................... Passed 0.30 sec -test 108 - Start 108: test_spectrophore_1 - -108: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" -108: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -108: Environment variables: -108: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -108: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -108: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_59_spec1.mol -103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon2.mol +104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon3.mol +102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= @@ -12808,48 +12691,10 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon2.mol - 94/229 Test #106: test_smiles_2 .................... Passed 0.30 sec -test 109 - Start 109: test_spectrophore_2 - -109: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" -109: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -109: Environment variables: -109: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -109: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -109: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_30.mol -103: ref = C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_34.mol -103: ref = C/C=C/C(/C=C/C)C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= @@ -12859,18 +12704,107 @@ 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: +101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 +101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf +103: ref = C/C=C/C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_34.mol + 94/229 Test #106: test_smiles_2 .................... Passed 0.18 sec +test 110 + Start 110: test_spectrophore_3 + +110: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" +110: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +110: Environment variables: +110: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +110: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +110: Test timeout computed to be: 1500 +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +104: ref = C[C@@H]1CC[C@H](CC1)C canon3 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon3.mol -104: ref = C[C@@H]1CC[C@H](CC1)C canon3 -107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO +104: True Shuffling: stereo/canon4.mol +102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.smi -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/razinger_fig7_5_spec.mol +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D1.smi +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf +103: ref = C/C=C/C(/C=C/C)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_35.mol +103: ref = C/C=C/C=C/C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_36.mol +107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO 107: mol.NumAtoms = 19 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) 107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) @@ -12949,39 +12883,6 @@ 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_35.mol -103: ref = C/C=C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_36.mol -103: ref = CC(/C=C/C(O)C)O -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon4.mol -104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon5.mol -102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D1.mol -102: ref = O[C@@H]1CC[C@@H](CC1)O 107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC 107: mol.NumAtoms = 23 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) @@ -13059,8 +12960,47 @@ 107: 107: Testing generic smiles <-> canonical smiles 107: smiles: CN1CCC[C@H]1c2cccnc2 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/razinger_fig7_5_spec.mol +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +103: ref = CC(/C=C/C(O)C)O +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_37.mol +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon5.mol 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf 107: canSmiles: CN1CCC[C@H]1c1cccnc1 107: mol.NumAtoms = 12 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) @@ -13128,34 +13068,6 @@ 107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) 107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) 107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_37.mol -103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf -104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon6.mol -104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D2.mol -102: ref = O[C@@H]1CC[C@H](CC1)O 107: . 107: 107: Testing generic smiles <-> canonical smiles @@ -13207,6 +13119,38 @@ 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanediol_D1.mol +103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_38.mol +102: ref = O[C@@H]1CC[C@@H](CC1)O +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanediol_D2.mol +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 +100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon6.mol 107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C 107: mol.NumAtoms = 31 107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) @@ -13302,108 +13246,48 @@ 107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) 107: . 107: -101: ==================== start doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_38.mol -103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D1.mol -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -102: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf +102: ref = O[C@@H]1CC[C@H](CC1)O +104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= 104: True Shuffling: stereo/canon7.mol -104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon8.mol +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanetriol_D1.mol +103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= 103: True Shuffling: stereo/razinger_fig7_39.mol -103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F -103: ==================== start doRoundtrip ========================= +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= - 95/229 Test #107: test_smiles_3 .................... Passed 0.34 sec -test 110 - Start 110: test_spectrophore_3 - -110: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" -110: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -110: Environment variables: -110: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -110: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -110: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D2.mol -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.mol -104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon9.mol -100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C +100: ==================== start doRoundtrip ========================= +102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D2.mol - 96/229 Test #103: test_shuffle_4 ................... Passed 0.47 sec +102: True Shuffling: stereo/cyclohexanetriol_D2.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf + 95/229 Test #107: test_smiles_3 .................... Passed 0.22 sec test 111 Start 111: test_spectrophore_4 @@ -13413,30 +13297,30 @@ 111: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 111: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 111: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf +100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 -100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon10.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 -101: ==================== start doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O +100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -13451,61 +13335,29 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D3.mol -102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon11.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D4.mol -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 -101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br +101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon12.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf +102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: True Shuffling: stereo/cyclobutane_D1.mol 102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= - 97/229 Test #109: test_spectrophore_2 .............. Passed 0.16 sec +102: True Shuffling: stereo/cyclobutane_D2.mol +102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D3.mol +104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon8.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf + 96/229 Test #103: test_shuffle_4 ................... Passed 0.32 sec test 112 Start 112: test_spectrophore_5 @@ -13515,133 +13367,61 @@ 112: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 112: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 112: Test timeout computed to be: 1500 -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon13.mol -104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf +100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon14.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O -100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon15.mol -104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon16.mol 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C 102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf -104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 -100: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D4.mol +104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon9.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf + 97/229 Test #109: test_spectrophore_2 .............. Passed 0.11 sec +test 113 + Start 113: test_squareplanar_1 + +113: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" +113: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +113: Environment variables: +113: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +113: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +113: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= @@ -13651,80 +13431,23 @@ 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf 100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon17.mol - 98/229 Test #110: test_spectrophore_3 .............. Passed 0.18 sec -test 113 - Start 113: test_squareplanar_1 - -113: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" -113: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -113: Environment variables: -113: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -113: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -113: Test timeout computed to be: 1500 -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= @@ -13734,38 +13457,8 @@ 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jld_0pp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlg_uc1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlq_sbn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn2_sfp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn4_139.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jnq_egt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jp3_egc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqd_hsm.sdf -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 -100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -13773,23 +13466,19 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_cis.mol -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqe_qun.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqy_a32.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr0_a24.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr4_cl4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jsz_ndm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jut_lyd.sdf -104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 - 99/229 Test #112: test_spectrophore_5 .............. Passed 0.14 sec +104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon10.mol +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon11.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf + 98/229 Test #110: test_spectrophore_3 .............. Passed 0.10 sec test 114 Start 114: test_squareplanar_2 @@ -13799,12 +13488,13 @@ 114: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 114: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 114: Test timeout computed to be: 1500 -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C -102: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 +100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= @@ -13821,24 +13511,61 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C +102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon12.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon13.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf 113: end -100/229 Test #113: test_squareplanar_1 .............. Passed 0.05 sec + 99/229 Test #113: test_squareplanar_1 .............. Passed 0.04 sec test 115 Start 115: test_squareplanar_3 @@ -13848,15 +13575,13 @@ 115: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 115: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 115: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_epi.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -13866,7 +13591,37 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101/229 Test #111: test_spectrophore_4 .............. Passed 0.23 sec +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 +104: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf +114: end +100/229 Test #114: test_squareplanar_2 .............. Passed 0.04 sec test 116 Start 116: test_squareplanar_4 @@ -13876,12 +13631,6 @@ 116: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 116: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 116: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_allo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -13890,16 +13639,65 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -114: end +101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_cis.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon14.mol +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon15.mol +104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon16.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf 115: This error can be ignored 115: ============================== 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end -102/229 Test #114: test_squareplanar_2 .............. Passed 0.05 sec +101/229 Test #115: test_squareplanar_3 .............. Passed 0.04 sec test 117 Start 117: test_squareplanar_5 @@ -13909,7 +13707,32 @@ 117: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 117: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 117: Test timeout computed to be: 1500 -103/229 Test #115: test_squareplanar_3 .............. Passed 0.05 sec +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_epi.mol +104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt8_uaa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1guh_gsb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gvc_nta.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw1_nin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf +116: end +102/229 Test #111: test_spectrophore_4 .............. Passed 0.13 sec test 118 Start 118: test_stereo_1 @@ -13919,35 +13742,9 @@ 118: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 118: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 118: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_myo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -13955,9 +13752,16 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -116: end -104/229 Test #116: test_squareplanar_4 .............. Passed 0.06 sec +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_allo.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf +103/229 Test #116: test_squareplanar_4 .............. Passed 0.06 sec test 119 Start 119: test_stereo_2 @@ -13968,7 +13772,7 @@ 119: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 119: Test timeout computed to be: 1500 117: end -105/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec +104/229 Test #117: test_squareplanar_5 .............. Passed 0.05 sec test 120 Start 120: test_stereo_3 @@ -13978,52 +13782,55 @@ 120: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 120: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 120: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_muco.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_neo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_scyllo.mol -102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_myo.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_muco.mol +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_neo.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzr_c15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon17.mol +104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 +105/229 Test #112: test_spectrophore_5 .............. Passed 0.16 sec test 121 Start 121: test_stereo_4 @@ -14033,22 +13840,7 @@ 121: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 121: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 121: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf -102: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -107/229 Test #119: test_stereo_2 .................... Passed 0.06 sec +106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec test 122 Start 122: test_stereo_5 @@ -14058,26 +13850,7 @@ 122: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 122: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 122: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroD.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon18.mol -104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 -108/229 Test #120: test_stereo_3 .................... Passed 0.05 sec +107/229 Test #119: test_stereo_2 .................... Passed 0.06 sec test 123 Start 123: test_stereo_6 @@ -14087,45 +13860,83 @@ 123: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 123: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 123: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf 100: ==================== end doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -109/229 Test #121: test_stereo_4 .................... Passed 0.05 sec -test 124 - Start 124: test_stereoperception_1 - -124: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" -124: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -124: Environment variables: -124: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -124: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -124: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf 100: ==================== start doRoundtrip ========================= -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F +100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 +100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_scyllo.mol +102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_chiroD.mol +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: stereo/inositol_chiroL.mol 102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C -110/229 Test #122: test_stereo_5 .................... Passed 0.05 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf +108/229 Test #120: test_stereo_3 .................... Passed 0.06 sec +test 124 + Start 124: test_stereoperception_1 + +124: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" +124: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +124: Environment variables: +124: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +124: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +124: Test timeout computed to be: 1500 +109/229 Test #121: test_stereo_4 .................... Passed 0.08 sec test 125 Start 125: test_stereoperception_2 @@ -14135,22 +13946,25 @@ 125: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 125: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 125: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf +110/229 Test #122: test_stereo_5 .................... Passed 0.08 sec +test 126 + Start 126: test_stereoperception_3 + +126: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" +126: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +126: Environment variables: +126: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +126: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +126: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -14161,7 +13975,23 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O @@ -14171,24 +14001,6 @@ 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon20.mol -104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -14199,28 +14011,6 @@ 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon21.mol -104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= @@ -14228,117 +14018,74 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon22.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 -100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -111/229 Test #102: test_shuffle_3 ................... Passed 1.00 sec -test 126 - Start 126: test_stereoperception_3 - -126: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" -126: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -126: Environment variables: -126: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -126: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -126: Test timeout computed to be: 1500 +111/229 Test #102: test_shuffle_3 ................... Passed 0.60 sec +test 127 + Start 127: test_stereoperception_4 + +127: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" +127: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +127: Environment variables: +127: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +127: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +127: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon23.mol -104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 +104: True Shuffling: stereo/canon18.mol +104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon24.mol +104: True Shuffling: stereo/canon19.mol +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon19.mol +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon20.mol +104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon21.mol +100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf -104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans1.mol -104: ref = C/C=C\C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans2.mol -104: ref = C/C=C/C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans3.mol -104: ref = C/C=C/1\CC/C(=C\C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans4.mol -104: ref = C/C=C/1\CC/C(=C/C)/CC1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -14346,86 +14093,39 @@ 101: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf +104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans5.mol -104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 -100: ==================== end doRoundtrip ========================= -123: structure perception1 -123: structure perception2 +104: True Shuffling: stereo/canon22.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf 101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf -123: structure perception3 -123: structure perception4 -123: structure perception5 -123: structure perception6 -123: structure perception7 -123: structure perception8 -123: structure perception9 -123: structure perception10 -123: structure perception11 +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf 100: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans6.mol -104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf +100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -123: structure perception12 -123: structure perception13 -123: structure perception14 -123: structure perception15 -123: structure perception16 -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans7.mol -104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf -123: structure perception17 -123: structure perception18 -123: structure perception19 -123: structure perception20 -123: Razinger paper, fig. 1: structure a -123: Razinger paper, fig. 1: structure b -123: Razinger paper, fig. 1: structure c -123: Razinger paper, fig. 1: structure d -123: Razinger paper, fig. 1: structure e -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf +104: True Shuffling: stereo/canon23.mol +101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -14433,55 +14133,45 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= +104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans8.mol -104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C -124: N[C@H](F)O -124: -123: Razinger paper, fig. 1: structure f -123: Razinger paper, fig. 1: structure g -123: Razinger paper, fig. 1: structure h -123: Razinger paper, fig. 1: structure i -123: Razinger paper, fig. 1: structure j -123: Razinger paper, fig. 1: structure k -123: Razinger paper, fig. 1: structure l +104: True Shuffling: stereo/canon24.mol +104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans1.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O +101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -112/229 Test #124: test_stereoperception_1 .......... Passed 0.28 sec -test 127 - Start 127: test_stereoperception_4 - -127: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" -127: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -127: Environment variables: -127: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -127: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -127: Test timeout computed to be: 1500 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans9.mol 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf +104: ref = C/C=C\C[C@H](C/C=C/C)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans2.mol +123: structure perception1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -14489,24 +14179,39 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +123: structure perception2 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -104: ref = C/C=C/1\C(=C\C)\C1=C/C +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf +104: ref = C/C=C/C[C@H](C/C=C/C)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans15.mol -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +104: True Shuffling: stereo/canon_cistrans3.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf +123: structure perception3 +104: ref = C/C=C/1\CC/C(=C\C)/CC1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans4.mol +104: ref = C/C=C/1\CC/C(=C/C)/CC1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf 100: ==================== end doRoundtrip ========================= 100: True Shuffling: c1[14cH]cccc1 100: ref = [14cH]1ccccc1 @@ -14515,22 +14220,19 @@ 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf -125: F/C=C/F -125: -104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans5.mol +123: structure perception4 +124: N[C@H](F)O +124: +104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= @@ -14549,20 +14251,32 @@ 100: ref = [14cH]1[14cH]cccc1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -126: F[C@@](I)(Br)Cl -126: -126: F[C@H](Br)Cl -126: -126: FC(Br)Cl -126: -126: FC(Br)Cl -126: -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf -113/229 Test #125: test_stereoperception_2 .......... Passed 0.31 sec +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 +101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans6.mol +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf +112/229 Test #124: test_stereoperception_1 .......... Passed 0.21 sec test 128 Start 128: test_tautomer_1 @@ -14572,16 +14286,9 @@ 128: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 128: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 128: Test timeout computed to be: 1500 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans16.mol -104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -123: Razinger paper, fig. 1: structure m -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= +123: structure perception5 +123: structure perception6 +123: structure perception7 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -14602,12 +14309,55 @@ 100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 100: ref = [14cH]1[14cH]ccc[14cH]1 100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf +104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans7.mol +125: F/C=C/F +125: +123: structure perception8 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf +100: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +126: F[C@@](I)(Br)Cl +126: 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -14619,22 +14369,20 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -114/229 Test #126: test_stereoperception_3 .......... Passed 0.24 sec +100: ==================== start doRoundtrip ========================= +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans8.mol +104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf +113/229 Test #125: test_stereoperception_2 .......... Passed 0.20 sec test 129 Start 129: test_tautomer_2 @@ -14644,9 +14392,26 @@ 129: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 129: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 129: Test timeout computed to be: 1500 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= +123: structure perception9 +123: structure perception10 +123: structure perception11 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans9.mol +104: ref = C/C=C/1\C(=C\C)\C1=C/C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +101: ==================== start doRoundtrip ========================= +126: F[C@H](Br)Cl +126: +126: FC(Br)Cl +126: +126: FC(Br)Cl +126: 100: ==================== end doRoundtrip ========================= 100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 100: ref = [14cH]1[14cH][14cH]cc[14cH]1 @@ -14664,24 +14429,12 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O -101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -115/229 Test #104: test_shuffle_5 ................... Passed 1.21 sec +100: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf +114/229 Test #126: test_stereoperception_3 .......... Passed 0.20 sec test 130 Start 130: test_tautomer_3 @@ -14691,7 +14444,15 @@ 130: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 130: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 130: Test timeout computed to be: 1500 -100: ==================== start doRoundtrip ========================= +123: structure perception12 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans15.mol +104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -14713,6 +14474,15 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= @@ -14733,38 +14503,33 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf +123: structure perception13 +115/229 Test #127: test_stereoperception_4 .......... Passed 0.22 sec +test 131 + Start 131: test_tautomer_4 + +131: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" +131: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +131: Environment variables: +131: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +131: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +131: Test timeout computed to be: 1500 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans16.mol +104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -14780,44 +14545,69 @@ 100: ==================== end doRoundtrip ========================= 100: True Shuffling: stereo/error2.smi 100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf +101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +123: structure perception14 +123: structure perception15 +123: structure perception16 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf 101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +123: structure perception17 +123: structure perception18 +123: structure perception19 +123: structure perception20 +123: Razinger paper, fig. 1: structure a +123: Razinger paper, fig. 1: structure b 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +116/229 Test #104: test_shuffle_5 ................... Passed 0.82 sec +test 132 + Start 132: test_tautomer_5 + +132: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" +132: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +132: Environment variables: +132: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +132: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +132: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf +123: Razinger paper, fig. 1: structure c +123: Razinger paper, fig. 1: structure d +123: Razinger paper, fig. 1: structure e +123: Razinger paper, fig. 1: structure f 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf 101: ==================== end doRoundtrip ========================= +101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 +101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 +123: Razinger paper, fig. 1: structure g +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf 101: ==================== start doRoundtrip ========================= +123: Razinger paper, fig. 1: structure h 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -14826,165 +14616,135 @@ 101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= 100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf +101: ==================== start doRoundtrip ========================= +123: Razinger paper, fig. 1: structure i +123: Razinger paper, fig. 1: structure j +123: Razinger paper, fig. 1: structure k +123: Razinger paper, fig. 1: structure l +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -116/229 Test #127: test_stereoperception_4 .......... Passed 0.26 sec -test 131 - Start 131: test_tautomer_4 - -131: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" -131: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -131: Environment variables: -131: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -131: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -131: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf +101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf -117/229 Test #128: test_tautomer_1 .................. Passed 0.23 sec -test 132 - Start 132: test_tautomer_5 - -132: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" -132: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -132: Environment variables: -132: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -132: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -132: Test timeout computed to be: 1500 100: ==================== end doRoundtrip ========================= -100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 +100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf +117/229 Test #128: test_tautomer_1 .................. Passed 0.18 sec +test 133 + Start 133: test_tautomer_6 + +133: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" +133: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +133: Environment variables: +133: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +133: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +133: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 -101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf +123: Razinger paper, fig. 1: structure m +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf 101: ==================== start doRoundtrip ========================= +100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf 101: ==================== end doRoundtrip ========================= -100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 +101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf 100: ==================== end doRoundtrip ========================= -100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf +100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf +118/229 Test #131: test_tautomer_4 .................. Passed 0.16 sec +test 134 + Start 134: test_tautomer_7 + +134: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" +134: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +134: Environment variables: +134: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +134: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +134: Test timeout computed to be: 1500 +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -14992,184 +14752,279 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf +119/229 Test #129: test_tautomer_2 .................. Passed 0.23 sec +test 135 + Start 135: test_tautomer_8 + +135: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" +135: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +135: Environment variables: +135: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +135: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +135: Test timeout computed to be: 1500 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf -100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C +100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 +101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3e_696.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3h_907.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3j_334.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jld_0pp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlg_uc1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlq_sbn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn2_sfp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn4_139.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jnq_egt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jp3_egc.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -101: ref = O[C@@H]1CC[C@@H](CC1)O 101: ==================== start doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3l_678.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3m_785.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3p_655.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o42_843.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqd_hsm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqe_qun.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqy_a32.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr0_a24.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr4_cl4.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 +120/229 Test #132: test_tautomer_5 .................. Passed 0.20 sec +test 136 + Start 136: test_tautomer_9 + +136: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" +136: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +136: Environment variables: +136: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +136: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +136: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jsz_ndm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jut_lyd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf 101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o44_852.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o46_903.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o47_822.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o48_853.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 -101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf +121/229 Test #133: test_tautomer_6 .................. Passed 0.19 sec +test 137 + Start 137: test_tautomer_10 + +137: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" +137: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +137: Environment variables: +137: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +137: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +137: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 101: ==================== start doRoundtrip ========================= -100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o49_493.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4b_876.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4f_790.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4g_i59.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4h_772.sdf +122/229 Test #134: test_tautomer_7 .................. Passed 0.15 sec +test 138 + Start 138: test_tautomer_11 + +138: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" +138: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +138: Environment variables: +138: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +138: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +138: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf +100: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4j_is2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4o_hps.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4p_791.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4q_256.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf 101: ==================== start doRoundtrip ========================= +100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf 101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf +123/229 Test #135: test_tautomer_8 .................. Passed 0.18 sec +test 139 + Start 139: test_tautomer_12 + +139: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" +139: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +139: Environment variables: +139: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +139: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +139: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf 101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ============================== 100: *** Open Babel Warning in ParseSmiles 100: Failed to kekulize aromatic SMILES 100: 100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= +124/229 Test #136: test_tautomer_9 .................. Passed 0.14 sec +test 140 + Start 140: test_tautomer_13 + +140: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" +140: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +140: Environment variables: +140: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +140: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +140: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf 101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -118/229 Test #132: test_tautomer_5 .................. Passed 0.22 sec -test 133 - Start 133: test_tautomer_6 +125/229 Test #130: test_tautomer_3 .................. Passed 0.43 sec +test 141 + Start 141: test_tautomer_14 -133: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" -133: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -133: Environment variables: -133: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -133: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -133: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf +141: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" +141: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +141: Environment variables: +141: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +141: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +141: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP1](Cl)(Br)I -119/229 Test #129: test_tautomer_2 .................. Passed 0.44 sec -test 134 - Start 134: test_tautomer_7 - -134: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" -134: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -134: Environment variables: -134: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -134: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -134: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP1](Cl)(Br)I 100: ref = F[Po@SP1](I)(Br)Cl 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -15198,6 +15053,15 @@ 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -15222,10 +15086,6 @@ 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= @@ -15245,170 +15105,63 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= -120/229 Test #131: test_tautomer_4 .................. Passed 0.30 sec -test 135 - Start 135: test_tautomer_8 - -135: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" -135: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -135: Environment variables: -135: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -135: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -135: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -121/229 Test #100: test_shuffle_1 ................... Passed 1.87 sec -test 136 - Start 136: test_tautomer_9 - -136: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" -136: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -136: Environment variables: -136: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -136: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -136: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C 101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf +126/229 Test #138: test_tautomer_11 ................. Passed 0.14 sec +test 142 + Start 142: test_tautomer_15 + +142: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" +142: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +142: Environment variables: +142: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +142: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +142: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +127/229 Test #100: test_shuffle_1 ................... Passed 1.34 sec +test 143 + Start 143: test_tautomer_16 + +143: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" +143: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +143: Environment variables: +143: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +143: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +143: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf -122/229 Test #133: test_tautomer_6 .................. Passed 0.25 sec -test 137 - Start 137: test_tautomer_10 - -137: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" -137: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -137: Environment variables: -137: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -137: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -137: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15418,38 +15171,30 @@ 101: ==================== end doRoundtrip ========================= 101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C 101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf +128/229 Test #137: test_tautomer_10 ................. Passed 0.18 sec +test 144 + Start 144: test_tautomer_17 + +144: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" +144: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +144: Environment variables: +144: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +144: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +144: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -123: Razinger paper, fig. 1: structure n -123: Razinger paper, fig. 1: structure o -123: Razinger paper, fig. 1: structure p -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf -123/229 Test #123: test_stereo_6 .................... Passed 1.08 sec -test 138 - Start 138: test_tautomer_11 - -138: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" -138: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -138: Environment variables: -138: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -138: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -138: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15457,104 +15202,96 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf -124/229 Test #136: test_tautomer_9 .................. Passed 0.24 sec -test 139 - Start 139: test_tautomer_12 - -139: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" -139: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -139: Environment variables: -139: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -139: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -139: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf 101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br +129/229 Test #141: test_tautomer_14 ................. Passed 0.14 sec +test 145 + Start 145: test_tautomer_18 + +145: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" +145: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +145: Environment variables: +145: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +145: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +145: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -125/229 Test #134: test_tautomer_7 .................. Passed 0.33 sec -test 140 - Start 140: test_tautomer_13 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf +130/229 Test #108: test_spectrophore_1 .............. Passed 1.27 sec +test 146 + Start 146: test_tautomer_19 -140: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" -140: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -140: Environment variables: -140: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -140: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -140: Test timeout computed to be: 1500 +146: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" +146: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +146: Environment variables: +146: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +146: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +146: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf +101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -126/229 Test #135: test_tautomer_8 .................. Passed 0.32 sec -test 141 - Start 141: test_tautomer_14 - -141: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" -141: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -141: Environment variables: -141: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -141: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -141: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf -127/229 Test #130: test_tautomer_3 .................. Passed 0.79 sec -test 142 - Start 142: test_tautomer_15 - -142: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" -142: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -142: Environment variables: -142: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -142: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -142: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= +131/229 Test #142: test_tautomer_15 ................. Passed 0.12 sec +test 147 + Start 147: test_tautomer_20 + +147: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" +147: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +147: Environment variables: +147: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +147: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +147: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15562,54 +15299,89 @@ 101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 101: ==================== start doRoundtrip ========================= +132/229 Test #139: test_tautomer_12 ................. Passed 0.23 sec +test 148 + Start 148: test_tautomer_21 + +148: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" +148: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +148: Environment variables: +148: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +148: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +148: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf 101: ==================== start doRoundtrip ========================= +133/229 Test #140: test_tautomer_13 ................. Passed 0.23 sec +test 149 + Start 149: test_tautomer_22 + +149: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" +149: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +149: Environment variables: +149: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +149: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +149: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +134/229 Test #144: test_tautomer_17 ................. Passed 0.14 sec +test 150 + Start 150: test_tautomer_23 + +150: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" +150: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +150: Environment variables: +150: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +150: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +150: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +135/229 Test #143: test_tautomer_16 ................. Passed 0.18 sec +test 151 + Start 151: test_tautomer_24 + +151: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" +151: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +151: Environment variables: +151: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +151: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +151: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 @@ -15617,42 +15389,29 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +123: Razinger paper, fig. 1: structure n +123: Razinger paper, fig. 1: structure o 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf -128/229 Test #137: test_tautomer_10 ................. Passed 0.27 sec -test 143 - Start 143: test_tautomer_16 - -143: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" -143: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -143: Environment variables: -143: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -143: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -143: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15662,43 +15421,24 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf -129/229 Test #138: test_tautomer_11 ................. Passed 0.26 sec -test 144 - Start 144: test_tautomer_17 +123: Razinger paper, fig. 1: structure p +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf +136/229 Test #123: test_stereo_6 .................... Passed 1.00 sec +test 152 + Start 152: test_tautomer_25 -144: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" -144: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -144: Environment variables: -144: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -144: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -144: Test timeout computed to be: 1500 +152: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" +152: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +152: Environment variables: +152: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +152: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +152: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf -130/229 Test #139: test_tautomer_12 ................. Passed 0.25 sec -test 145 - Start 145: test_tautomer_18 - -145: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" -145: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -145: Environment variables: -145: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -145: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -145: Test timeout computed to be: 1500 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15707,24 +15447,45 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf +149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. +137/229 Test #145: test_tautomer_18 ................. Passed 0.19 sec +test 153 + Start 153: test_tautomer_26 + +153: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" +153: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +153: Environment variables: +153: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +153: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +153: Test timeout computed to be: 1500 +138/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.16 sec +test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. + +test 154 + Start 154: test_tautomer_27 + +154: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" +154: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +154: Environment variables: +154: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +154: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +154: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf 101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15734,14 +15495,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15749,12 +15502,6 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15765,13 +15512,6 @@ 101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15780,45 +15520,54 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf -131/229 Test #140: test_tautomer_13 ................. Passed 0.31 sec -test 146 - Start 146: test_tautomer_19 - -146: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" -146: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -146: Environment variables: -146: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -146: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -146: Test timeout computed to be: 1500 -132/229 Test #141: test_tautomer_14 ................. Passed 0.30 sec -test 147 - Start 147: test_tautomer_20 - -147: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" -147: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -147: Environment variables: -147: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -147: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -147: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf +139/229 Test #146: test_tautomer_19 ................. Passed 0.23 sec +test 155 + Start 155: test_tautomer_28 + +155: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" +155: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +155: Environment variables: +155: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +155: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +155: Test timeout computed to be: 1500 +140/229 Test #147: test_tautomer_20 ................. Passed 0.23 sec +test 156 + Start 156: test_tetrahedral_1 + +156: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" +156: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +156: Environment variables: +156: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +156: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +156: Test timeout computed to be: 1500 +141/229 Test #148: test_tautomer_21 ................. Passed 0.24 sec +test 157 + Start 157: test_tetrahedral_2 + +157: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" +157: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +157: Environment variables: +157: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +157: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +157: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15835,32 +15584,11 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf -133/229 Test #142: test_tautomer_15 ................. Passed 0.32 sec -test 148 - Start 148: test_tautomer_21 - -148: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" -148: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -148: Environment variables: -148: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -148: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -148: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15870,14 +15598,73 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf +142/229 Test #151: test_tautomer_24 ................. Passed 0.21 sec +test 158 + Start 158: test_tetrahedral_3 + +158: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" +158: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +158: Environment variables: +158: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +158: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +158: Test timeout computed to be: 1500 +143/229 Test #152: test_tautomer_25 ................. Passed 0.17 sec +test 159 + Start 159: test_tetrahedral_4 + +159: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" +159: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +159: Environment variables: +159: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +159: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +159: Test timeout computed to be: 1500 +144/229 Test #156: test_tetrahedral_1 ............... Passed 0.08 sec +test 160 + Start 160: test_tetrahedral_5 + +160: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" +160: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +160: Environment variables: +160: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +160: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +160: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 @@ -15885,11 +15672,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15898,10 +15680,6 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= @@ -15909,21 +15687,6 @@ 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf -134/229 Test #144: test_tautomer_17 ................. Passed 0.25 sec -test 149 - Start 149: test_tautomer_22 - -149: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" -149: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -149: Environment variables: -149: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -149: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -149: Test timeout computed to be: 1500 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= @@ -15933,286 +15696,17 @@ 101: ==================== end doRoundtrip ========================= 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf -135/229 Test #145: test_tautomer_18 ................. Passed 0.26 sec -test 150 - Start 150: test_tautomer_23 - -150: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" -150: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -150: Environment variables: -150: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -150: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -150: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf -136/229 Test #143: test_tautomer_16 ................. Passed 0.32 sec -test 151 - Start 151: test_tautomer_24 - -151: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" -151: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -151: Environment variables: -151: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -151: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -151: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon1.mol -101: ref = CC1CCC2(CC1)CCCCC2 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon2.mol -101: ref = C1CCC2C(C1)CC1(C2)CCC1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf -137/229 Test #147: test_tautomer_20 ................. Passed 0.23 sec -test 152 - Start 152: test_tautomer_25 - -152: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" -152: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -152: Environment variables: -152: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -152: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -152: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf -138/229 Test #101: test_shuffle_2 ................... Passed 2.60 sec -test 153 - Start 153: test_tautomer_26 - -153: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" -153: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -153: Environment variables: -153: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -153: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -153: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf -139/229 Test #146: test_tautomer_19 ................. Passed 0.28 sec -test 154 - Start 154: test_tautomer_27 - -154: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" -154: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -154: Environment variables: -154: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -154: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -154: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf -140/229 Test #148: test_tautomer_21 ................. Passed 0.35 sec -test 155 - Start 155: test_tautomer_28 - -155: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" -155: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -155: Environment variables: -155: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -155: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -155: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf -149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf -141/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.31 sec -test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. - -test 156 - Start 156: test_tetrahedral_1 - -156: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" -156: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -156: Environment variables: -156: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -156: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -156: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf -142/229 Test #151: test_tautomer_24 ................. Passed 0.30 sec -test 157 - Start 157: test_tetrahedral_2 - -157: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" -157: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -157: Environment variables: -157: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -157: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -157: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf -143/229 Test #156: test_tetrahedral_1 ............... Passed 0.07 sec -test 158 - Start 158: test_tetrahedral_3 - -158: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" -158: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -158: Environment variables: -158: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -158: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -158: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf -144/229 Test #152: test_tautomer_25 ................. Passed 0.29 sec -test 159 - Start 159: test_tetrahedral_4 - -159: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" -159: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -159: Environment variables: -159: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -159: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -159: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf +154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : center atom id is invalid. @@ -16222,18 +15716,7 @@ 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. -154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -145/229 Test #150: test_tautomer_23 ................. Passed 0.40 sec -test 160 - Start 160: test_tetrahedral_5 - -160: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" -160: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -160: Environment variables: -160: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -160: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -160: Test timeout computed to be: 1500 -146/229 Test #153: test_tautomer_26 ................. Passed 0.32 sec +145/229 Test #150: test_tautomer_23 ................. Passed 0.28 sec test 161 Start 161: test_tetranonplanar_1 @@ -16243,7 +15726,9 @@ 161: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 161: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 161: Test timeout computed to be: 1500 -147/229 Test #157: test_tetrahedral_2 ............... Passed 0.10 sec +146/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.15 sec +test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. + test 162 Start 162: test_tetraplanar_1 @@ -16253,38 +15738,7 @@ 162: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 162: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf -148/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.33 sec -test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. - +147/229 Test #158: test_tetrahedral_3 ............... Passed 0.07 sec test 163 Start 163: test_uniqueid_1 @@ -16294,7 +15748,7 @@ 163: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 163: Test timeout computed to be: 1500 -149/229 Test #158: test_tetrahedral_3 ............... Passed 0.12 sec +148/229 Test #159: test_tetrahedral_4 ............... Passed 0.07 sec test 164 Start 164: test_uniqueid_2 @@ -16304,7 +15758,59 @@ 164: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 164: Test timeout computed to be: 1500 -150/229 Test #159: test_tetrahedral_4 ............... Passed 0.12 sec +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon1.mol +101: ref = CC1CCC2(CC1)CCCCC2 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon2.mol +101: ref = C1CCC2C(C1)CC1(C2)CCC1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf +149/229 Test #157: test_tetrahedral_2 ............... Passed 0.12 sec test 165 Start 165: test_maereader_1 @@ -16317,7 +15823,7 @@ 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. -151/229 Test #160: test_tetrahedral_5 ............... Passed 0.11 sec +150/229 Test #160: test_tetrahedral_5 ............... Passed 0.07 sec test 166 Start 166: test_maereader_2 @@ -16327,47 +15833,7 @@ 166: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 166: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf -152/229 Test #161: test_tetranonplanar_1 ............ Passed 0.10 sec +151/229 Test #161: test_tetranonplanar_1 ............ Passed 0.08 sec test 167 Start 167: test_aromatest_1 @@ -16377,7 +15843,7 @@ 167: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 167: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 167: Test timeout computed to be: 1500 -153/229 Test #162: test_tetraplanar_1 ............... Passed 0.10 sec +152/229 Test #162: test_tetraplanar_1 ............... Passed 0.08 sec test 168 Start 168: test_atom_1 @@ -16387,7 +15853,7 @@ 168: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 168: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 168: Test timeout computed to be: 1500 -154/229 Test #163: test_uniqueid_1 .................. Passed 0.10 sec +153/229 Test #163: test_uniqueid_1 .................. Passed 0.08 sec test 169 Start 169: test_atom_2 @@ -16397,7 +15863,7 @@ 169: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 169: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 169: Test timeout computed to be: 1500 -155/229 Test #164: test_uniqueid_2 .................. Passed 0.11 sec +154/229 Test #101: test_shuffle_2 ................... Passed 1.87 sec test 170 Start 170: test_atom_3 @@ -16407,39 +15873,34 @@ 170: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 170: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 170: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf -167: -167: # Testing aromaticity perception... -168: # Unit tests for OBAtom -156/229 Test #108: test_spectrophore_1 .............. Passed 2.71 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf +155/229 Test #164: test_uniqueid_2 .................. Passed 0.10 sec test 171 Start 171: test_atom_4 @@ -16449,7 +15910,7 @@ 171: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 171: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 171: Test timeout computed to be: 1500 -157/229 Test #155: test_tautomer_28 ................. Passed 0.38 sec +156/229 Test #155: test_tautomer_28 ................. Passed 0.27 sec test 172 Start 172: test_bond_1 @@ -16459,7 +15920,10 @@ 172: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 172: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 172: Test timeout computed to be: 1500 -158/229 Test #168: test_atom_1 ...................... Passed 0.10 sec +167: +167: # Testing aromaticity perception... +168: # Unit tests for OBAtom +157/229 Test #168: test_atom_1 ...................... Passed 0.08 sec test 173 Start 173: test_cansmi_1 @@ -16469,31 +15933,37 @@ 173: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 173: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 173: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf 169: # Unit tests for OBAtom 169: 0 169: 4294967295 169: ok 3 -159/229 Test #169: test_atom_2 ...................... Passed 0.11 sec +170: # Unit tests for OBAtom +170: 0 +170: 255 +170: 200 +170: 44 +170: ok 4 +171: # Unit tests for OBAtom +171: ok 5 +171: ok 6 +172: # Unit tests for OBBond +172: ok 3 +158/229 Test #153: test_tautomer_26 ................. Passed 0.35 sec test 174 Start 174: test_charge_mmff94_1 @@ -16503,13 +15973,7 @@ 174: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 174: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 174: Test timeout computed to be: 1500 -170: # Unit tests for OBAtom -170: 0 -170: 255 -170: 200 -170: 44 -170: ok 4 -160/229 Test #170: test_atom_3 ...................... Passed 0.10 sec +159/229 Test #169: test_atom_2 ...................... Passed 0.08 sec test 175 Start 175: test_charge_gasteiger_1 @@ -16519,10 +15983,7 @@ 175: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 175: Test timeout computed to be: 1500 -171: # Unit tests for OBAtom -171: ok 5 -171: ok 6 -161/229 Test #171: test_atom_4 ...................... Passed 0.10 sec +160/229 Test #170: test_atom_3 ...................... Passed 0.08 sec test 176 Start 176: test_datatest_1 @@ -16532,36 +15993,7 @@ 176: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 176: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 176: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf -172: # Unit tests for OBBond -172: ok 3 -162/229 Test #172: test_bond_1 ...................... Passed 0.10 sec +161/229 Test #171: test_atom_4 ...................... Passed 0.08 sec test 177 Start 177: test_ffgaff_1 @@ -16571,25 +16003,7 @@ 177: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 177: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 177: Test timeout computed to be: 1500 -173: -174: # Testing MMFF94 Charge Model... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf -175: # Testing GASTEIGER Charge Model... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf -176: # Unit tests for data tables -176: 1..2 -176: ok 1 -176: ok 2 -163/229 Test #176: test_datatest_1 .................. Passed 0.06 sec +162/229 Test #172: test_bond_1 ...................... Passed 0.08 sec test 178 Start 178: test_ffghemical_1 @@ -16599,13 +16013,37 @@ 178: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 178: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 178: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf -164/229 Test #65: test_lssr_3 ...................... Passed 5.54 sec +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3e_696.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3h_907.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3j_334.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3l_678.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3m_785.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3p_655.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o42_843.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o44_852.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o46_903.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o47_822.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o48_853.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o49_493.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4b_876.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4f_790.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4g_i59.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4h_772.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4j_is2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4o_hps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4p_791.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4q_256.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf +163/229 Test #66: test_lssr_4 ...................... Passed 2.95 sec test 179 Start 179: test_ffmmff94_1 @@ -16615,12 +16053,74 @@ 179: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 179: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 179: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf +173: +164/229 Test #65: test_lssr_3 ...................... Passed 2.98 sec +test 180 + Start 180: test_ffmmff94_2 + +180: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" +180: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +180: Environment variables: +180: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +180: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +180: Test timeout computed to be: 1500 +165/229 Test #165: test_maereader_1 ................. Passed 0.24 sec +test 181 + Start 181: test_ffmmff94_3 + +181: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" +181: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +181: Environment variables: +181: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +181: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +181: Test timeout computed to be: 1500 +166/229 Test #166: test_maereader_2 ................. Passed 0.24 sec +test 182 + Start 182: test_ffmmff94_4 + +182: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" +182: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +182: Environment variables: +182: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +182: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +182: Test timeout computed to be: 1500 +174: # Testing MMFF94 Charge Model... +175: # Testing GASTEIGER Charge Model... +176: # Unit tests for data tables +176: 1..2 +176: ok 1 +176: ok 2 +167/229 Test #176: test_datatest_1 .................. Passed 0.11 sec +test 183 + Start 183: test_ffmmff94_5 + +183: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" +183: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +183: Environment variables: +183: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +183: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +183: Test timeout computed to be: 1500 177: # Testing GAFF Force Field... +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf +178: # Testing Ghemical Force Field... 167: ok 1 167: ok 2 167: ok 3 @@ -17221,22 +16721,6 @@ 167: ok 598 167: ok 599 167: ok 600 -165/229 Test #166: test_maereader_2 ................. Passed 0.29 sec -test 180 - Start 180: test_ffmmff94_2 - -180: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" -180: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -180: Environment variables: -180: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -180: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -180: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf 167: ok 601 167: ok 602 167: ok 603 @@ -17347,165 +16831,48 @@ 167: ok 708 167: ok 709 167: ok 710 -178: # Testing Ghemical Force Field... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf -166/229 Test #167: test_aromatest_1 ................. Passed 0.30 sec -test 181 - Start 181: test_ffmmff94_3 +168/229 Test #167: test_aromatest_1 ................. Passed 0.25 sec +test 184 + Start 184: test_ffmmff94_6 -181: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" -181: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -181: Environment variables: -181: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -181: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -181: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf +184: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" +184: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +184: Environment variables: +184: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +184: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +184: Test timeout computed to be: 1500 179: # Testing MMFF94 Force Field... -167/229 Test #165: test_maereader_1 ................. Passed 0.35 sec -test 182 - Start 182: test_ffmmff94_4 - -182: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" -182: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -182: Environment variables: -182: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -182: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -182: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf 180: # Testing MMFF94 Force Field... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf 181: # Testing MMFF94 Force Field... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf 182: # Testing MMFF94 Force Field... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf -178: ok 1 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) -178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) -178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) -178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) -178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) -178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) -178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) -178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) -178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) -178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) -178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) -178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) -178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) -178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) -178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) -178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) -178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) -178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) -178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) -178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) -178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) -178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) -178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) -178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) -178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) -178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) -178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) -178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) -178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) -178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf +183: # Testing MMFF94 Force Field... +184: # Testing MMFF94 Force Field... +184: ============================== +184: *** Open Babel Error in SafeOpen +184: Unable to open file '/build/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode +184: Bail out! Cannot read file /build/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt +169/229 Test #184: test_ffmmff94_6 .................. Passed 0.03 sec +test 185 + Start 185: test_ffuff_1 + +185: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" +185: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +185: Environment variables: +185: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +185: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +185: Test timeout computed to be: 1500 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match @@ -17619,216 +16986,61 @@ 173: ok 110 # number of heavy atoms match 173: ok 111 # number of heavy atoms match 173: ok 112 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf -178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) -178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) -178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) -178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) -178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) -178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) -178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) -178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) -178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) -178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) -178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) -178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) -178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) -178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) -178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) -178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) -178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) -178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) -178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) -178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) -178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) -178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) -178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) -178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) -178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) -178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) -178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) -178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) -178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) -178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) -178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) -178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf -178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) -178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) -178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) -178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) -178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) -178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) -178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) -178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) -178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) -178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) -178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) -178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) -178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) -178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) -178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) -178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) -178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) -178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) -178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) -178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) -178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) -178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) -178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) -178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) -178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) -178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) -178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) -178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) -178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) -178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) -178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) -178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) -178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) -178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) -178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) -178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) -178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf -178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) -178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) -178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) -178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) -178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) -178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) -178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) -178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) -178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) -178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) -178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) -178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) -178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf +185: # Testing UFF Force Field... +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf +178: ok 1 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) +178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) +178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) +178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) +178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) -178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) -178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) -178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) +178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) +178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) +178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) +178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) +178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) -178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) -178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) -178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) +178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) +178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) +178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) +178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) +178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) -178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) -178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) -178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) -178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) +178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) +178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) +178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) +178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) +178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) -178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) -178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) -178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) -178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) +178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) +178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) +178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) +178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) +178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) -178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) -178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) -178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) -178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) +178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) +178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) +178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) +178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) +178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) +178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) +178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) +178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) +178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) +178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) +178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf -177: ok 1 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) -177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) -177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) -177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) -177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) -177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) -177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) -177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) -177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) -177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) -177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) -177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) -177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) -177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) -177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) -177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) -177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) -177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) -177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) -177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) -177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) -177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) -177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) -177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) -177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) -177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) -177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) -177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) -177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) -177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) -177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) -177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) -177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) -177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) -177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) -177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) -177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) -177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge @@ -18091,11 +17303,12 @@ 175: ok 260 # charge 175: ok 261 # charge 175: ok 262 # charge -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf 175: ok 263 # charge 175: ok 264 # charge 175: ok 265 # charge @@ -18352,154 +17565,6 @@ 175: ok 516 # charge 175: ok 517 # charge 175: ok 518 # charge -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf -177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) -177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) -177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) -177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) -177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) -177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) -177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) -177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) -177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) -177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) -177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) -177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) -177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) -177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) -177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) -177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) -177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) -177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) -177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) -177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) -177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) -177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) -177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) -177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) -177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) -177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) -177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) -177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) -177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) -177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) -177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) -177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) -177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) -177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) -177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) -178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) -178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) -178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) -178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) -178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) -178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) -178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) -178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) -178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) -178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) -178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) -178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) -178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) -178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) -178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) -178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) -178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) -178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) -178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) -178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) -178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) -178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) -178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) -178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) -178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) -178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) -178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) -178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) -178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) -178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) -178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) -178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) -178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) -178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) -178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) -178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) -178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) -178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) -178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) -178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) -178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) -178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) -178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) -178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) -178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) -178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) -178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) -178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 2 # gradients -178: ok 3 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) -178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) -178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) -178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) -178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) -178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) -178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) -178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) -178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) -178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) -178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) -178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) -178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) -178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) -178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) -178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) -178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) -178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) -178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) -178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) -178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) -178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) -178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) 175: ok 519 # charge 175: ok 520 # charge 175: ok 521 # charge @@ -18608,164 +17673,211 @@ 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge -168/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.67 sec -test 183 - Start 183: test_ffmmff94_5 +178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) +178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) +178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) +178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) +178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) +178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) +178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) +178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) +178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) +178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) +178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) +178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) +178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) +178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) +178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) +178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) +178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) +178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) +178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) +178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) +178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) +178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) +178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) +178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) +178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) +178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) +178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) +178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) +178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) +178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) +178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) +178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) +178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) +178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf +170/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.23 sec +test 186 + Start 186: test_formalcharge_1 -183: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" -183: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -183: Environment variables: -183: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -183: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -183: Test timeout computed to be: 1500 -178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) -178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) -178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) -178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) -178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) -178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) -178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) +186: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" +186: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +186: Environment variables: +186: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +186: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +186: Test timeout computed to be: 1500 +178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) +178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) +178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) +178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) +178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) +178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) +178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) +178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) +178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) +178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) +178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) +178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) +178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) +178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) +178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) -178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) -178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) +178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) +178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) +178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) +178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) +178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) +178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) +178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) +178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) +178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) +178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) +178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) +178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) +178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) +178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) +178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) +178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) +178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) +178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) +178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) +178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) +178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) +178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) +178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf +186: # Testing molecular formal charges... +178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) +178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) +178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) +178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) +178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) +178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) +178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) +178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) +178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) +178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) +178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) +178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) +178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 4 # gradients -178: ok 5 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) -178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) -178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) -178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) -178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) +178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) +178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) +178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) +178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) +178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) -178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) -178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) -178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) +178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) +178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) +178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) -178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) -178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) -178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) -178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) -178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) -178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) -178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) -178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) -178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) -178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) +178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) +178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) +178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) +178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) +178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) -178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) -178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) -178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) -178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) -178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) -178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) -178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) -178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) -178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) -178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) -178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) -178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) -178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) -178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) +178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) +178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) +178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) +178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) +178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) -178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) -178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) -178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) +178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) +178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) +178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) +178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) +178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) -178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) -178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) -178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) +178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf +178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) +178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) +178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 6 # gradients -178: ok 7 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) -178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) -178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) -178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) -178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) +178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) +178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) +178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) +178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) +178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) -178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) -178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) -178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) +178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) +178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) +178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) +178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) -178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) -178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) -178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) -177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) -177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) -177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) -177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) -177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) -177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) -177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) -177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) -177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) -177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) -177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) -177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) -177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) -177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) -177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) -177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) -177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) -177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) -177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) -177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) -177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) -177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) -177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) -177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) -177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) -177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) -177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) -177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) -177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) -177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) -177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) -177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) -177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) -177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) -177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) -177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) -177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf +178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) +178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) +178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) +178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) +178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) +178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) +178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) +178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) +178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) +178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) +178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) +178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) +178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) +178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) +178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) +178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) +178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) +178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) +178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) +178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) +178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) +178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) +178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) +178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf 173: ok 113 # number of heavy atoms match 173: ok 114 # number of heavy atoms match 173: ok 115 # number of heavy atoms match @@ -18877,13 +17989,153 @@ 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf +178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) +178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) +178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) +178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) +178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) +178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) +178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) +178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) +178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) +178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) +178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) +178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) +178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) +178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) +178: ok 2 # gradients +178: ok 3 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) +178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) +178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) +178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) +178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) +178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) +178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) +178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) +178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) +178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) +178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) +178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) +178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) +178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) +178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) +178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) +178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) +178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) +178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) +178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) +178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) +178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) +178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) +178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) +178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) +178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) +178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) +178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) +178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) +178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) +178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 4 # gradients +178: ok 5 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) +178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) +178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) +178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) +178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) +178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) +178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) +178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) +178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) +178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) +178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) +178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) +178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) +178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) +178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) +178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) +178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) +178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) +178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) +178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) +178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) +178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) +178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) +178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) +178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) +178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) +178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) +178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) +178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) +178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) +178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) +178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) +178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) +178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) +178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) +178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) +178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) +178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) +178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 6 # gradients +178: ok 7 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) +178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) +178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) +178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) +178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) +178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) +178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) +178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) +178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) +178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) +178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) 178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) @@ -18977,6 +18229,8 @@ 178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf 178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) 178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) 178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) @@ -19026,57 +18280,6 @@ 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) -177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) -177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) -177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) -177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) -177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) -177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) -177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) -177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) -177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) -177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) -177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) -177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) -177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) -177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) -177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) -177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) -177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) -177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) -177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) -177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) -177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) -177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) -177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) -177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) -177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) -177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) -177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) -177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) -177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) -177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf -183: # Testing MMFF94 Force Field... 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) @@ -19122,241 +18325,485 @@ 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf -177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) -177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) -177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) -177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) -177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) -177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) -177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) -177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) -177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) -177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) -177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) -177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) -177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) -177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) -177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) -177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) -177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) -177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) -177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) -177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) -177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) -177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) -177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) -177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) -177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) -177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) -177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) -177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) -177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) -177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) -177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) -177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) -177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf +174: ok 1 # dipole +174: ok 2 # charge +174: ok 3 # charge +174: ok 4 # charge +174: ok 5 # charge +174: ok 6 # charge +174: ok 7 # charge +174: ok 8 # charge +174: ok 9 # charge +174: ok 10 # charge +174: ok 11 # charge +174: ok 12 # charge +174: ok 13 # charge +174: ok 14 # charge +174: ok 15 # charge +174: ok 16 # charge +174: ok 17 # charge +174: ok 18 # charge +174: ok 19 # charge +174: ok 20 # charge +174: ok 21 # charge +174: ok 22 # charge +174: ok 23 # charge +174: ok 24 # charge +174: ok 25 # charge +174: ok 26 # charge +174: ok 27 # charge +174: ok 28 # charge +174: ok 29 # charge +174: ok 30 # charge +174: ok 31 # charge +174: ok 32 # charge +174: ok 33 # charge +174: ok 34 # charge +174: ok 35 # charge +174: ok 36 # charge +174: ok 37 # charge +174: ok 38 # charge +174: ok 39 # charge +174: ok 40 # charge +174: ok 41 # dipole +174: ok 42 # charge +174: ok 43 # charge +174: ok 44 # charge +174: ok 45 # charge +174: ok 46 # charge +174: ok 47 # charge +174: ok 48 # charge +174: ok 49 # dipole +174: ok 50 # charge +174: ok 51 # charge +174: ok 52 # charge +174: ok 53 # charge +174: ok 54 # charge +174: ok 55 # charge +174: ok 56 # charge +174: ok 57 # charge +174: ok 58 # charge +174: ok 59 # dipole +174: ok 60 # charge +174: ok 61 # charge +174: ok 62 # charge +174: ok 63 # charge +174: ok 64 # charge +174: ok 65 # charge +174: ok 66 # charge +174: ok 67 # charge +174: ok 68 # dipole +174: ok 69 # charge +174: ok 70 # charge +174: ok 71 # charge +174: ok 72 # charge +174: ok 73 # charge +174: ok 74 # charge +174: ok 75 # charge +174: ok 76 # charge +174: ok 77 # charge +174: ok 78 # charge +174: ok 79 # charge +174: ok 80 # charge +174: ok 81 # charge +174: ok 82 # dipole +174: ok 83 # charge +174: ok 84 # charge +174: ok 85 # charge +174: ok 86 # charge +174: ok 87 # charge +174: ok 88 # charge +174: ok 89 # charge +174: ok 90 # charge +174: ok 91 # charge +174: ok 92 # charge +174: ok 93 # charge +174: ok 94 # charge +174: ok 95 # charge +174: ok 96 # dipole +174: ok 97 # charge +174: ok 98 # charge +174: ok 99 # charge +174: ok 100 # charge +174: ok 101 # charge +174: ok 102 # charge +174: ok 103 # charge +174: ok 104 # charge +174: ok 105 # charge +174: ok 106 # charge +174: ok 107 # charge +174: ok 108 # charge +174: ok 109 # charge +174: ok 110 # charge +174: ok 111 # charge +174: ok 112 # charge +174: ok 113 # charge +174: ok 114 # charge +174: ok 115 # charge +174: ok 116 # charge +174: ok 117 # charge +174: ok 118 # charge +174: ok 119 # charge +174: ok 120 # charge +174: ok 121 # charge +174: ok 122 # charge +174: ok 123 # charge +174: ok 124 # charge +174: ok 125 # charge +174: ok 126 # charge +174: ok 127 # charge +174: ok 128 # charge +174: ok 129 # charge +174: ok 130 # charge +174: ok 131 # charge +174: ok 132 # charge +174: ok 133 # charge +174: ok 134 # charge +174: ok 135 # charge +174: ok 136 # charge +174: ok 137 # charge +174: ok 138 # charge +174: ok 139 # charge +174: ok 140 # charge +174: ok 141 # charge +174: ok 142 # charge +174: ok 143 # charge +174: ok 144 # charge +174: ok 145 # charge +174: ok 146 # charge +174: ok 147 # charge +174: ok 148 # charge +174: ok 149 # charge +174: ok 150 # charge +174: ok 151 # charge +174: ok 152 # charge +174: ok 153 # charge +174: ok 154 # charge +174: ok 155 # charge +174: ok 156 # charge +174: ok 157 # charge +174: ok 158 # charge +174: ok 159 # charge +174: ok 160 # charge +174: ok 161 # charge +174: ok 162 # dipole +174: ok 163 # charge +174: ok 164 # charge +174: ok 165 # charge +174: ok 166 # charge +174: ok 167 # charge +174: ok 168 # charge +174: ok 169 # charge +174: ok 170 # charge +174: ok 171 # charge +174: ok 172 # charge +174: ok 173 # charge +174: ok 174 # charge +174: ok 175 # charge +174: ok 176 # charge +174: ok 177 # charge +174: ok 178 # charge +174: ok 179 # charge +174: ok 180 # charge +174: ok 181 # charge +174: ok 182 # charge +174: ok 183 # charge +174: ok 184 # charge +174: ok 185 # charge +174: ok 186 # charge +174: ok 187 # dipole +174: ok 188 # charge +174: ok 189 # charge +174: ok 190 # charge +174: ok 191 # charge +174: ok 192 # charge +174: ok 193 # charge +174: ok 194 # charge +174: ok 195 # charge +174: ok 196 # charge +174: ok 197 # charge +174: ok 198 # charge +174: ok 199 # charge +174: ok 200 # charge +174: ok 201 # charge +174: ok 202 # charge +174: ok 203 # charge +174: ok 204 # charge +174: ok 205 # charge +174: ok 206 # charge +174: ok 207 # charge +174: ok 208 # charge +174: ok 209 # charge +174: ok 210 # charge +174: ok 211 # charge +174: ok 212 # charge +174: ok 213 # charge +174: ok 214 # charge +174: ok 215 # charge +174: ok 216 # charge +174: ok 217 # charge +174: ok 218 # charge +174: ok 219 # charge +174: ok 220 # charge +174: ok 221 # charge +174: ok 222 # charge +174: ok 223 # charge +174: ok 224 # charge +174: ok 225 # charge +174: ok 226 # charge +174: ok 227 # charge +174: ok 228 # charge +174: ok 229 # charge +174: ok 230 # charge +174: ok 231 # charge +174: ok 232 # charge +174: ok 233 # charge +174: ok 234 # charge +174: ok 235 # charge +174: ok 236 # charge +174: ok 237 # charge +174: ok 238 # charge +174: ok 239 # charge +174: ok 240 # charge +174: ok 241 # charge +174: ok 242 # charge +174: ok 243 # charge +174: ok 244 # charge +174: ok 245 # charge +174: ok 246 # charge +174: ok 247 # charge +174: ok 248 # dipole +174: ok 249 # charge +174: ok 250 # charge +174: ok 251 # charge +174: ok 252 # charge +174: ok 253 # charge +174: ok 254 # charge +174: ok 255 # charge +174: ok 256 # charge +174: ok 257 # charge +174: ok 258 # charge +174: ok 259 # charge +174: ok 260 # charge +174: ok 261 # charge +174: ok 262 # charge +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf +177: ok 1 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) +177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) +177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) +177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) +177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) +177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) +177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) +177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) +177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) +177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) +177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) +177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) +177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) +177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) +177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) +177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) +177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) +177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) +177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) +177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) +177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) +177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) +177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) +177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) +177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) +177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) +177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) +177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) +177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) +177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) +177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) +177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) -177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) -177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) -177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) -177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) -177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) -177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) -177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) -177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) -177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) -177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) -177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) -177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) -177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) -177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) -177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) -177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) -177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) -177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) -177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) -177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) -177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) -177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) -177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) -177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf -180: ok 1 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : cudpas.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf -177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) -177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) -177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) -177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) -177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) -177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) -177: ok 2 # gradients -177: ok 3 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) -177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) -177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) -177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) -177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) -177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) -177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) -177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) -177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) -177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) -177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) -177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) -177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) -177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) -177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) -177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) -177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) -177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) -177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) -177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) -177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) -179: ok 1 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf -177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) -177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) -177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) -177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) -177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) -177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) -177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) -177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) -177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) -177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) -177: ok 4 # gradients -177: ok 5 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) -177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) -177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) -177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) -177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) -177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) -177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) -177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) -177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) +177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) +177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) +177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) +177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) +177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) +177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) +177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) +177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) +177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) +178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 12 # gradients +178: ok 13 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) +178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) +178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) +178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) +178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) +178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) +178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) +178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) +178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) +178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) +178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) +178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) +178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) +178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) +178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) +178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) +178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) +178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) +178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) +178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) +178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) +178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) +178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) +178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) +178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf +185: ok 1 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) +185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) +185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) +185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) +185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) +185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) +185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) +185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) +185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) +185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) +185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) +185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) +185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) +185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) +185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) +185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) +185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) +185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) +185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) +185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) +185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) +185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) +185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) +185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) +185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) +185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) +185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) +185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) +185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) +185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) +185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) +177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) +177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) +177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) -177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) -177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) -177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) +177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) +177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) +177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) +177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) +177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) +177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) -177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) -177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) -177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) -177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) +177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) +177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) +177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) +177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) +177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) +177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf +177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) +177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) +177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) +177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) +177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) +177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) +177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) +177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) +177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) +177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) +177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) +177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) +177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) +177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) +177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) +177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) +177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) +177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) +177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) +177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) +177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) +177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) +177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) +177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match @@ -19467,871 +18914,242 @@ 173: ok 331 # number of heavy atoms match 173: ok 332 # number of heavy atoms match 173: ok 333 # number of heavy atoms match -178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 12 # gradients -178: ok 13 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) -178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) -178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) -178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) -178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) -178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) -178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) -178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) -178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) -178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) -178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) -178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) -178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) -178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) -178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) -178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) -178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) -178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) -178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) -178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) -178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) -178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) -178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) -178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) -178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) -181: ok 1 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -174: ok 1 # dipole -174: ok 2 # charge -174: ok 3 # charge -174: ok 4 # charge -174: ok 5 # charge -174: ok 6 # charge -174: ok 7 # charge -174: ok 8 # charge -174: ok 9 # charge -174: ok 10 # charge -174: ok 11 # charge -174: ok 12 # charge -174: ok 13 # charge -174: ok 14 # charge -174: ok 15 # charge -174: ok 16 # charge -174: ok 17 # charge -174: ok 18 # charge -174: ok 19 # charge -174: ok 20 # charge -174: ok 21 # charge -174: ok 22 # charge -174: ok 23 # charge -174: ok 24 # charge -174: ok 25 # charge -174: ok 26 # charge -174: ok 27 # charge -174: ok 28 # charge -174: ok 29 # charge -174: ok 30 # charge -174: ok 31 # charge -174: ok 32 # charge -174: ok 33 # charge -174: ok 34 # charge -174: ok 35 # charge -174: ok 36 # charge -174: ok 37 # charge -174: ok 38 # charge -174: ok 39 # charge -174: ok 40 # charge -174: ok 41 # dipole -174: ok 42 # charge -174: ok 43 # charge -174: ok 44 # charge -174: ok 45 # charge -174: ok 46 # charge -174: ok 47 # charge -174: ok 48 # charge -174: ok 49 # dipole -174: ok 50 # charge -174: ok 51 # charge -174: ok 52 # charge -174: ok 53 # charge -174: ok 54 # charge -174: ok 55 # charge -174: ok 56 # charge -174: ok 57 # charge -174: ok 58 # charge -174: ok 59 # dipole -174: ok 60 # charge -174: ok 61 # charge -174: ok 62 # charge -174: ok 63 # charge -174: ok 64 # charge -174: ok 65 # charge -174: ok 66 # charge -174: ok 67 # charge -174: ok 68 # dipole -174: ok 69 # charge -174: ok 70 # charge -174: ok 71 # charge -174: ok 72 # charge -174: ok 73 # charge -174: ok 74 # charge -174: ok 75 # charge -174: ok 76 # charge -174: ok 77 # charge -174: ok 78 # charge -174: ok 79 # charge -174: ok 80 # charge -174: ok 81 # charge -174: ok 82 # dipole -174: ok 83 # charge -174: ok 84 # charge -174: ok 85 # charge -174: ok 86 # charge -174: ok 87 # charge -174: ok 88 # charge -174: ok 89 # charge -174: ok 90 # charge -174: ok 91 # charge -174: ok 92 # charge -174: ok 93 # charge -174: ok 94 # charge -174: ok 95 # charge -174: ok 96 # dipole -174: ok 97 # charge -174: ok 98 # charge -174: ok 99 # charge -174: ok 100 # charge -174: ok 101 # charge -174: ok 102 # charge -174: ok 103 # charge -174: ok 104 # charge -174: ok 105 # charge -174: ok 106 # charge -174: ok 107 # charge -174: ok 108 # charge -174: ok 109 # charge -174: ok 110 # charge -174: ok 111 # charge -174: ok 112 # charge -174: ok 113 # charge -174: ok 114 # charge -174: ok 115 # charge -174: ok 116 # charge -174: ok 117 # charge -174: ok 118 # charge -174: ok 119 # charge -174: ok 120 # charge -174: ok 121 # charge -174: ok 122 # charge -174: ok 123 # charge -174: ok 124 # charge -174: ok 125 # charge -174: ok 126 # charge -174: ok 127 # charge -174: ok 128 # charge -174: ok 129 # charge -174: ok 130 # charge -174: ok 131 # charge -174: ok 132 # charge -174: ok 133 # charge -174: ok 134 # charge -174: ok 135 # charge -174: ok 136 # charge -174: ok 137 # charge -174: ok 138 # charge -174: ok 139 # charge -174: ok 140 # charge -174: ok 141 # charge -174: ok 142 # charge -174: ok 143 # charge -174: ok 144 # charge -174: ok 145 # charge -174: ok 146 # charge -174: ok 147 # charge -174: ok 148 # charge -174: ok 149 # charge -174: ok 150 # charge -174: ok 151 # charge -174: ok 152 # charge -174: ok 153 # charge -174: ok 154 # charge -174: ok 155 # charge -174: ok 156 # charge -174: ok 157 # charge -174: ok 158 # charge -174: ok 159 # charge -174: ok 160 # charge -174: ok 161 # charge -174: ok 162 # dipole -174: ok 163 # charge -174: ok 164 # charge -174: ok 165 # charge -174: ok 166 # charge -174: ok 167 # charge -174: ok 168 # charge -174: ok 169 # charge -174: ok 170 # charge -174: ok 171 # charge -174: ok 172 # charge -174: ok 173 # charge -174: ok 174 # charge -174: ok 175 # charge -174: ok 176 # charge -174: ok 177 # charge -174: ok 178 # charge -174: ok 179 # charge -174: ok 180 # charge -174: ok 181 # charge -174: ok 182 # charge -174: ok 183 # charge -174: ok 184 # charge -174: ok 185 # charge -174: ok 186 # charge -174: ok 187 # dipole -174: ok 188 # charge -174: ok 189 # charge -174: ok 190 # charge -174: ok 191 # charge -174: ok 192 # charge -174: ok 193 # charge -174: ok 194 # charge -174: ok 195 # charge -174: ok 196 # charge -174: ok 197 # charge -174: ok 198 # charge -174: ok 199 # charge -174: ok 200 # charge -174: ok 201 # charge -174: ok 202 # charge -174: ok 203 # charge -174: ok 204 # charge -174: ok 205 # charge -174: ok 206 # charge -174: ok 207 # charge -174: ok 208 # charge -174: ok 209 # charge -174: ok 210 # charge -174: ok 211 # charge -174: ok 212 # charge -174: ok 213 # charge -174: ok 214 # charge -174: ok 215 # charge -174: ok 216 # charge -174: ok 217 # charge -174: ok 218 # charge -174: ok 219 # charge -174: ok 220 # charge -174: ok 221 # charge -174: ok 222 # charge -174: ok 223 # charge -174: ok 224 # charge -174: ok 225 # charge -174: ok 226 # charge -174: ok 227 # charge -174: ok 228 # charge -174: ok 229 # charge -174: ok 230 # charge -174: ok 231 # charge -174: ok 232 # charge -174: ok 233 # charge -174: ok 234 # charge -174: ok 235 # charge -174: ok 236 # charge -174: ok 237 # charge -174: ok 238 # charge -174: ok 239 # charge -174: ok 240 # charge -174: ok 241 # charge -174: ok 242 # charge -174: ok 243 # charge -174: ok 244 # charge -174: ok 245 # charge -174: ok 246 # charge -174: ok 247 # charge -174: ok 248 # dipole -174: ok 249 # charge -174: ok 250 # charge -174: ok 251 # charge -174: ok 252 # charge -174: ok 253 # charge -174: ok 254 # charge -174: ok 255 # charge -174: ok 256 # charge -174: ok 257 # charge -174: ok 258 # charge -174: ok 259 # charge -174: ok 260 # charge -174: ok 261 # charge -174: ok 262 # charge -177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) -177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) -177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) -177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) -177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) -177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) -177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) -177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) -177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) -177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) -177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) -177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) -177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) -177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) -177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) -177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) -177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) -177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) -177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) -177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) -177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) -177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) -177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) -177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) -177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) -177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) -177: ok 6 # gradients -177: ok 7 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) -177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) -177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) -177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) -177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) -177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) -177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) -177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) -177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) -177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) -177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) -177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) -177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) -177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) -177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) -177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) -177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) -177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) -177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) -177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) -177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) -177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) -177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) -177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) -177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) -177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) -177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) -177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) -177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) -177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) -177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) -177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) -177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) -177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) -177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf -177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) -177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) -177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) -177: ok 8 # gradients -177: ok 9 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) -177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) -177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) -177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) -177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) -177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) -177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) -177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) -177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) -177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) -177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) -177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) -177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) -177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) -177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) -177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) -177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) -177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) -177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) -177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) -177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) -177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) -177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) -177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) -177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) -177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) -177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) -177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) -177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) -177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) -177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) -177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) -177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) -177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) -177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) -177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) -177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) -177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) -177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) -177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) -177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) -177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) -177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) -177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf -182: ok 1 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : cudpas.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) -177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) -177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) -177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) -177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) -177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) -177: ok 10 # gradients -177: ok 11 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) -177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) -177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) -177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) -177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) -177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) -177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) -177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) -177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) -177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) -177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) -177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) -177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) -177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) -177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) -177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) -177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) -177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) -177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) -177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) -177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) +177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) +177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) +177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) +177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) +177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) +177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) +177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) +177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) +177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) +177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) +177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) +177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) +177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) +177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) +177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) +177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) +177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) +177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) +177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) +177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) +177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) +177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) +177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) +177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) +177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) +177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) +177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) +177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) +177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) +177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) +177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) +177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) +177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) +177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) +177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) +177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) -177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) -177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) -177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) -177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) +177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) +177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) +177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) +177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) +177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) +177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) -177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) -177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) -177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) +185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) +185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) +185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) +185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) +185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) +185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) +185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) +185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) +185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) +185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) +185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) +185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) +185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) +185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) +185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) +185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) +185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) +185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) +185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) +185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) +185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) +185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) +185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) +185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) +185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) +185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) +185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) +185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) +185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf +185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) +185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) +185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) +185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) +185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) +185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) +185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) +185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) +185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) +185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) +185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) +185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) +185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) +185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) +185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) +185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) +185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) +185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) +185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) +185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) +185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) +185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) +185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) +185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) +185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) +185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) +185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) +185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) +185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) +185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) +185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) +185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) +185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf +177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) +177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) +177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) +177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) +177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) +177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) -177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) -177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) +177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) +177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) +177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) +177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) +177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) -177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) -177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) -177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) -177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) +177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) +177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) +177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) +177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) +177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) +177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) -177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) -177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) -177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) -177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) +177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) +177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) +177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) +177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) +177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf -178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) -178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) -178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) -178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) -178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) -178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) -178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) -178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) -178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) -178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) -178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) -178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) -178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) -178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) -178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) -178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) -178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) -178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) -178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) -178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) -178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) -178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) -178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) -178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) -178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) -178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) -178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) -178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) -178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) -178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) -178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) -178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) -178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) -178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) -178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) -178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) -178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) -178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) -178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf -173: ok 334 # number of heavy atoms match -173: ok 335 # number of heavy atoms match -173: ok 336 # number of heavy atoms match -173: ok 337 # number of heavy atoms match -173: ok 338 # number of heavy atoms match -173: ok 339 # number of heavy atoms match -173: ok 340 # number of heavy atoms match -173: ok 341 # number of heavy atoms match -173: ok 342 # number of heavy atoms match -173: ok 343 # number of heavy atoms match -173: ok 344 # number of heavy atoms match -173: ok 345 # number of heavy atoms match -173: ok 346 # number of heavy atoms match -173: ok 347 # number of heavy atoms match -173: ok 348 # number of heavy atoms match -173: ok 349 # number of heavy atoms match -173: ok 350 # number of heavy atoms match -173: ok 351 # number of heavy atoms match -173: ok 352 # number of heavy atoms match -173: ok 353 # number of heavy atoms match -173: ok 354 # number of heavy atoms match -173: ok 355 # number of heavy atoms match -173: ok 356 # number of heavy atoms match -173: ok 357 # number of heavy atoms match -173: ok 358 # number of heavy atoms match -173: ok 359 # number of heavy atoms match -173: ok 360 # number of heavy atoms match -173: ok 361 # number of heavy atoms match -173: ok 362 # number of heavy atoms match -173: ok 363 # number of heavy atoms match -173: ok 364 # number of heavy atoms match -173: ok 365 # number of heavy atoms match -173: ok 366 # number of heavy atoms match -173: ok 367 # number of heavy atoms match -173: ok 368 # number of heavy atoms match -173: ok 369 # number of heavy atoms match -173: ok 370 # number of heavy atoms match -173: ok 371 # number of heavy atoms match -173: ok 372 # number of heavy atoms match -173: ok 373 # number of heavy atoms match -173: ok 374 # number of heavy atoms match -173: ok 375 # number of heavy atoms match -173: ok 376 # number of heavy atoms match -173: ok 377 # number of heavy atoms match -173: ok 378 # number of heavy atoms match -173: ok 379 # number of heavy atoms match -173: ok 380 # number of heavy atoms match -173: ok 381 # number of heavy atoms match -173: ok 382 # number of heavy atoms match -173: ok 383 # number of heavy atoms match -173: ok 384 # number of heavy atoms match -173: ok 385 # number of heavy atoms match -173: ok 386 # number of heavy atoms match -173: ok 387 # number of heavy atoms match -173: ok 388 # number of heavy atoms match -173: ok 389 # number of heavy atoms match -173: ok 390 # number of heavy atoms match -173: ok 391 # number of heavy atoms match -173: ok 392 # number of heavy atoms match -173: ok 393 # number of heavy atoms match -173: ok 394 # number of heavy atoms match -173: ok 395 # number of heavy atoms match -173: ok 396 # number of heavy atoms match -173: ok 397 # number of heavy atoms match -173: ok 398 # number of heavy atoms match -173: ok 399 # number of heavy atoms match -173: ok 400 # number of heavy atoms match -173: ok 401 # number of heavy atoms match -173: ok 402 # number of heavy atoms match -173: ok 403 # number of heavy atoms match -173: ok 404 # number of heavy atoms match -173: ok 405 # number of heavy atoms match -173: ok 406 # number of heavy atoms match -173: ok 407 # number of heavy atoms match -173: ok 408 # number of heavy atoms match -173: ok 409 # number of heavy atoms match -173: ok 410 # number of heavy atoms match -173: ok 411 # number of heavy atoms match -173: ok 412 # number of heavy atoms match -173: ok 413 # number of heavy atoms match -173: ok 414 # number of heavy atoms match -173: ok 415 # number of heavy atoms match -173: ok 416 # number of heavy atoms match -173: ok 417 # number of heavy atoms match -173: ok 418 # number of heavy atoms match -173: ok 419 # number of heavy atoms match -173: ok 420 # number of heavy atoms match -173: ok 421 # number of heavy atoms match -173: ok 422 # number of heavy atoms match -173: ok 423 # number of heavy atoms match -173: ok 424 # number of heavy atoms match -173: ok 425 # number of heavy atoms match -173: ok 426 # number of heavy atoms match -173: ok 427 # number of heavy atoms match -173: ok 428 # number of heavy atoms match -173: ok 429 # number of heavy atoms match -173: ok 430 # number of heavy atoms match -173: ok 431 # number of heavy atoms match -173: ok 432 # number of heavy atoms match -173: ok 433 # number of heavy atoms match -173: ok 434 # number of heavy atoms match -173: ok 435 # number of heavy atoms match -173: ok 436 # number of heavy atoms match -173: ok 437 # number of heavy atoms match -173: ok 438 # number of heavy atoms match -173: ok 439 # number of heavy atoms match -173: ok 440 # number of heavy atoms match -173: ok 441 # number of heavy atoms match -173: ok 442 # number of heavy atoms match -173: ok 443 # number of heavy atoms match -173: ok 444 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf -177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) -177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) -177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) -177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) +177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) +177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) +177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) +177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) +177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) -177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) -177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) -177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) -177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) +177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) +177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) +177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) +177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) +177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) +177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) -177: ok 12 # gradients -177: ok 13 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) -177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) -177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) -177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) -177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) -177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) -177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) -177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) -177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) -177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) -177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) -177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) -177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) -177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) -177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) -177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) -177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) -177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) -177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) -177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) -177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) -177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) -177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) -177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) -177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) -177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) -177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) -177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) +177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) +177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf +185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) +185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) +185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) +185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) +185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) +185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) +185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) +185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) +185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) +185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) +185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) +185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) +185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) +185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) +185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) +185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) +185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) +185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) +185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) +185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) +185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) +185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) +185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) +185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) +185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge @@ -20588,123 +19406,306 @@ 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) -178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) -178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) -178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) -178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) -178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) -178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) -178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) -178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) -178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) -178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf +177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) +177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) +177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) +177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) +177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) +177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) +177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) +177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) +177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) +177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) +177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) +177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) +177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) +177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) +177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) +177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) +177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) +177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) +177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) +177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) +177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) +177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) +177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) +177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) +177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) +177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) +177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) +177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) +177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) +178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) +178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) +178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) +178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) +178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) +178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) +178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) +178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) +178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) +178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) +178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) +178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) +178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) +178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) +178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) +178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) +178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) +178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) +178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) +178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) +178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) +178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) +178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) +178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) +178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) +178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) +178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) +178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) +178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) +178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) +178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) -178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) -178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) -178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) -178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) +178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) +178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) +178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) +178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) -178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) -178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) -178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) -178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) -178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) -178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) -178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) -178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) -178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) -178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) -178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) -178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) -178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) -178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) -178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) -178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) -178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) -178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) -178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) -178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) -178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) -178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) -178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) -178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) -178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) -177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) -177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) -177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) -177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) -177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) -177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) -177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) -177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) -177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) -177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) -177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) -177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) -177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) -177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) -177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) -177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) +178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) +178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) +178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) +178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) +178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) +185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) +185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) +185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) +185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) +185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) +185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) +185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) +185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) +185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) +185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) +185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) +185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) +185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) +185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) +185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) +185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) +185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) +185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) +185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) +185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) +185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) -177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) -177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) -177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) -177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) -177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) +177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) +177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) +177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) +177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) +177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) -177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) -177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) -177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) -177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) -177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) +177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) +177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) +177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) +177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) +177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) -177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) -177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) -177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) -177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) -177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) +177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) +177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) +177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) +177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) +177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) +177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) +177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) +177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) +177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) +177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) +177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) +177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) +177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) +177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) +177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) +177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) +177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) +177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) +177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) +177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) +177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) +177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) +177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) +177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) +177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) +177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) +177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) +177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) +177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) +186: ok 1 +186: 1..1 +171/229 Test #186: test_formalcharge_1 .............. Passed 0.26 sec +test 187 + Start 187: test_format_1 + +187: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" +187: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +187: Environment variables: +187: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +187: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +187: Test timeout computed to be: 1500 +185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) +185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) +185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) +185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) +185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) +185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) +185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) +185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) +185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) +185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) +185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) +185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) +185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) +185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) +185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) +185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) +185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) +185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) +185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) +185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) +185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) +185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) +185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) +185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) +185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) +185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) +185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) +177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) +177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) +177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) +177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) +177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) -177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) -177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) -177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf +177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) +177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) +177: ok 2 # gradients +177: ok 3 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) +177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) +177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) +177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) +177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) +177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) +177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) +177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) +177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) +177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) +177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) +177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) +177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) +177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) +177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) +177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) +177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) +177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) +177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) +177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) +177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) +177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge @@ -20814,1253 +19815,6 @@ 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf -169/229 Test #174: test_charge_mmff94_1 ............. Passed 1.59 sec -test 184 - Start 184: test_ffmmff94_6 - -184: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" -184: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -184: Environment variables: -184: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -184: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -184: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf -173: ok 445 # number of heavy atoms match -173: ok 446 # number of heavy atoms match -173: ok 447 # number of heavy atoms match -173: ok 448 # number of heavy atoms match -173: ok 449 # number of heavy atoms match -173: ok 450 # number of heavy atoms match -173: ok 451 # number of heavy atoms match -173: ok 452 # number of heavy atoms match -173: ok 453 # number of heavy atoms match -173: ok 454 # number of heavy atoms match -173: ok 455 # number of heavy atoms match -173: ok 456 # number of heavy atoms match -173: ok 457 # number of heavy atoms match -173: ok 458 # number of heavy atoms match -173: ok 459 # number of heavy atoms match -173: ok 460 # number of heavy atoms match -173: ok 461 # number of heavy atoms match -173: ok 462 # number of heavy atoms match -173: ok 463 # number of heavy atoms match -173: ok 464 # number of heavy atoms match -173: ok 465 # number of heavy atoms match -173: ok 466 # number of heavy atoms match -173: ok 467 # number of heavy atoms match -173: ok 468 # number of heavy atoms match -173: ok 469 # number of heavy atoms match -173: ok 470 # number of heavy atoms match -173: ok 471 # number of heavy atoms match -173: ok 472 # number of heavy atoms match -173: ok 473 # number of heavy atoms match -173: ok 474 # number of heavy atoms match -173: ok 475 # number of heavy atoms match -173: ok 476 # number of heavy atoms match -173: ok 477 # number of heavy atoms match -173: ok 478 # number of heavy atoms match -173: ok 479 # number of heavy atoms match -173: ok 480 # number of heavy atoms match -173: ok 481 # number of heavy atoms match -173: ok 482 # number of heavy atoms match -173: ok 483 # number of heavy atoms match -173: ok 484 # number of heavy atoms match -173: ok 485 # number of heavy atoms match -173: ok 486 # number of heavy atoms match -173: ok 487 # number of heavy atoms match -173: ok 488 # number of heavy atoms match -173: ok 489 # number of heavy atoms match -173: ok 490 # number of heavy atoms match -173: ok 491 # number of heavy atoms match -173: ok 492 # number of heavy atoms match -173: ok 493 # number of heavy atoms match -173: ok 494 # number of heavy atoms match -173: ok 495 # number of heavy atoms match -173: ok 496 # number of heavy atoms match -173: ok 497 # number of heavy atoms match -173: ok 498 # number of heavy atoms match -173: ok 499 # number of heavy atoms match -173: ok 500 # number of heavy atoms match -173: ok 501 # number of heavy atoms match -173: ok 502 # number of heavy atoms match -173: ok 503 # number of heavy atoms match -173: ok 504 # number of heavy atoms match -173: ok 505 # number of heavy atoms match -173: ok 506 # number of heavy atoms match -173: ok 507 # number of heavy atoms match -173: ok 508 # number of heavy atoms match -173: ok 509 # number of heavy atoms match -173: ok 510 # number of heavy atoms match -173: ok 511 # number of heavy atoms match -173: ok 512 # number of heavy atoms match -173: ok 513 # number of heavy atoms match -173: ok 514 # number of heavy atoms match -173: ok 515 # number of heavy atoms match -173: ok 516 # number of heavy atoms match -173: ok 517 # number of heavy atoms match -173: ok 518 # number of heavy atoms match -173: ok 519 # number of heavy atoms match -173: ok 520 # number of heavy atoms match -173: ok 521 # number of heavy atoms match -173: ok 522 # number of heavy atoms match -173: ok 523 # number of heavy atoms match -173: ok 524 # number of heavy atoms match -173: ok 525 # number of heavy atoms match -173: ok 526 # number of heavy atoms match -173: ok 527 # number of heavy atoms match -173: ok 528 # number of heavy atoms match -173: ok 529 # number of heavy atoms match -173: ok 530 # number of heavy atoms match -173: ok 531 # number of heavy atoms match -173: ok 532 # number of heavy atoms match -173: ok 533 # number of heavy atoms match -173: ok 534 # number of heavy atoms match -173: ok 535 # number of heavy atoms match -173: ok 536 # number of heavy atoms match -173: ok 537 # number of heavy atoms match -173: ok 538 # number of heavy atoms match -173: ok 539 # number of heavy atoms match -173: ok 540 # number of heavy atoms match -173: ok 541 # number of heavy atoms match -173: ok 542 # number of heavy atoms match -173: ok 543 # number of heavy atoms match -173: ok 544 # number of heavy atoms match -173: ok 545 # number of heavy atoms match -173: ok 546 # number of heavy atoms match -173: ok 547 # number of heavy atoms match -173: ok 548 # number of heavy atoms match -173: ok 549 # number of heavy atoms match -173: ok 550 # number of heavy atoms match -173: ok 551 # number of heavy atoms match -173: ok 552 # number of heavy atoms match -173: ok 553 # number of heavy atoms match -173: ok 554 # number of heavy atoms match -173: ok 555 # number of heavy atoms match -177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) -177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) -177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) -177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) -177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) -177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) -177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) -177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) -177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) -177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) -177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) -177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) -177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) -177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) -177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) -177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) -177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) -177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) -177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) -177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) -177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) -177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) -177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) -177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) -177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) -177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) -177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) -177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) -177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) -177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) -177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) -177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) -177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) -177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) -177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) -177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf -184: # Testing MMFF94 Force Field... -184: ============================== -184: *** Open Babel Error in SafeOpen -184: Unable to open file '/build/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode -184: Bail out! Cannot read file /build/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt -170/229 Test #184: test_ffmmff94_6 .................. Passed 0.10 sec -test 185 - Start 185: test_ffuff_1 - -185: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" -185: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -185: Environment variables: -185: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -185: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -185: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf -185: # Testing UFF Force Field... -178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) -178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) -178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) -178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) -178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) -178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) -178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) -178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) -178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) -178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) -178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) -178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) -178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) -178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) -178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) -178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) -178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) -178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) -178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) -178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) -178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) -178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) -178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) -178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) -178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) -178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) -178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) -178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) -178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) -178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) -178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) -178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) -177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) -177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) -177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) -177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) -177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) -177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) -177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) -177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) -177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) -177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) -177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) -177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) -177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) -177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) -177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) -177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) -177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) -177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) -177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) -177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) -177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) -177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) -177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) -177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) -177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) -177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) -177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) -177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) -177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) -177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) -177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) -177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) -177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) -177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) -177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf -171/229 Test #66: test_lssr_4 ...................... Passed 7.27 sec -test 186 - Start 186: test_formalcharge_1 - -186: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" -186: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -186: Environment variables: -186: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -186: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -186: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf -173: ok 556 # number of heavy atoms match -173: ok 557 # number of heavy atoms match -173: ok 558 # number of heavy atoms match -173: ok 559 # number of heavy atoms match -173: ok 560 # number of heavy atoms match -173: ok 561 # number of heavy atoms match -173: ok 562 # number of heavy atoms match -173: ok 563 # number of heavy atoms match -173: ok 564 # number of heavy atoms match -173: ok 565 # number of heavy atoms match -173: ok 566 # number of heavy atoms match -173: ok 567 # number of heavy atoms match -173: ok 568 # number of heavy atoms match -173: ok 569 # number of heavy atoms match -173: ok 570 # number of heavy atoms match -173: ok 571 # number of heavy atoms match -173: ok 572 # number of heavy atoms match -173: ok 573 # number of heavy atoms match -173: ok 574 # number of heavy atoms match -173: ok 575 # number of heavy atoms match -173: ok 576 # number of heavy atoms match -173: ok 577 # number of heavy atoms match -173: ok 578 # number of heavy atoms match -173: ok 579 # number of heavy atoms match -173: ok 580 # number of heavy atoms match -173: ok 581 # number of heavy atoms match -173: ok 582 # number of heavy atoms match -173: ok 583 # number of heavy atoms match -173: ok 584 # number of heavy atoms match -173: ok 585 # number of heavy atoms match -173: ok 586 # number of heavy atoms match -173: ok 587 # number of heavy atoms match -173: ok 588 # number of heavy atoms match -173: ok 589 # number of heavy atoms match -173: ok 590 # number of heavy atoms match -173: ok 591 # number of heavy atoms match -173: ok 592 # number of heavy atoms match -173: ok 593 # number of heavy atoms match -173: ok 594 # number of heavy atoms match -173: ok 595 # number of heavy atoms match -173: ok 596 # number of heavy atoms match -173: ok 597 # number of heavy atoms match -173: ok 598 # number of heavy atoms match -173: ok 599 # number of heavy atoms match -173: ok 600 # number of heavy atoms match -173: ok 601 # number of heavy atoms match -173: ok 602 # number of heavy atoms match -173: ok 603 # number of heavy atoms match -173: ok 604 # number of heavy atoms match -173: ok 605 # number of heavy atoms match -173: ok 606 # number of heavy atoms match -173: ok 607 # number of heavy atoms match -173: ok 608 # number of heavy atoms match -173: ok 609 # number of heavy atoms match -173: ok 610 # number of heavy atoms match -173: ok 611 # number of heavy atoms match -173: ok 612 # number of heavy atoms match -173: ok 613 # number of heavy atoms match -173: ok 614 # number of heavy atoms match -173: ok 615 # number of heavy atoms match -173: ok 616 # number of heavy atoms match -173: ok 617 # number of heavy atoms match -173: ok 618 # number of heavy atoms match -173: ok 619 # number of heavy atoms match -173: ok 620 # number of heavy atoms match -173: ok 621 # number of heavy atoms match -173: ok 622 # number of heavy atoms match -173: ok 623 # number of heavy atoms match -173: ok 624 # number of heavy atoms match -173: ok 625 # number of heavy atoms match -173: ok 626 # number of heavy atoms match -173: ok 627 # number of heavy atoms match -173: ok 628 # number of heavy atoms match -173: ok 629 # number of heavy atoms match -173: ok 630 # number of heavy atoms match -173: ok 631 # number of heavy atoms match -173: ok 632 # number of heavy atoms match -173: ok 633 # number of heavy atoms match -173: ok 634 # number of heavy atoms match -173: ok 635 # number of heavy atoms match -173: ok 636 # number of heavy atoms match -173: ok 637 # number of heavy atoms match -173: ok 638 # number of heavy atoms match -173: ok 639 # number of heavy atoms match -173: ok 640 # number of heavy atoms match -173: ok 641 # number of heavy atoms match -173: ok 642 # number of heavy atoms match -173: ok 643 # number of heavy atoms match -173: ok 644 # number of heavy atoms match -173: ok 645 # number of heavy atoms match -173: ok 646 # number of heavy atoms match -173: ok 647 # number of heavy atoms match -173: ok 648 # number of heavy atoms match -173: ok 649 # number of heavy atoms match -173: ok 650 # number of heavy atoms match -173: ok 651 # number of heavy atoms match -173: ok 652 # number of heavy atoms match -173: ok 653 # number of heavy atoms match -173: ok 654 # number of heavy atoms match -173: ok 655 # number of heavy atoms match -173: ok 656 # number of heavy atoms match -173: ok 657 # number of heavy atoms match -173: ok 658 # number of heavy atoms match -173: ok 659 # number of heavy atoms match -173: ok 660 # number of heavy atoms match -173: ok 661 # number of heavy atoms match -173: ok 662 # number of heavy atoms match -173: ok 663 # number of heavy atoms match -173: ok 664 # number of heavy atoms match -173: ok 665 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf -183: ok 1 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) -177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) -177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) -177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) -177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) -177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) -177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) -177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) -177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) -177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) -177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) -177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) -177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) -177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) -177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) -177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) -177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) -177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) -177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) -177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) -177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) -177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) -177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) -177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) -177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) -177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) -177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) -177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) -177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) -186: # Testing molecular formal charges... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf -178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) -178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) -178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) -178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) -178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) -178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) -178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) -178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) -178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) -178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) -178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) -178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) -178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) -178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) -178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) -178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) -178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) -178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) -178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) -178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) -178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) -178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) -178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) -178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) -178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) -178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) -178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) -178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) -178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) -178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) -178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) -178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) -178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) -178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) -178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) -178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) -178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) -177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) -177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) -177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) -177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) -177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) -177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) -177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) -177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) -177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) -177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) -177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) -177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) -177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) -177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) -177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) -177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) -177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) -177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) -177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) -177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) -177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) -177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) -177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) -177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) -177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) -177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) -177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) -177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) -177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) -177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) -177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) -177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) -177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) -177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf -177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) -177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) -177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) -177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) -177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) -177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) -177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) -177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) -177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) -177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) -177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) -177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) -177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) -177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) -177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) -177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) -177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) -177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) -177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) -177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) -177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) -177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) -177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) -177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) -177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) -177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) -177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) -177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) -177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) -177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) -177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) -177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) -177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) -177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) -177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) -177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) -177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) -177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) -177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) -177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) -177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) -173: ok 666 # number of heavy atoms match -173: ok 667 # number of heavy atoms match -173: ok 668 # number of heavy atoms match -173: ok 669 # number of heavy atoms match -173: ok 670 # number of heavy atoms match -173: ok 671 # number of heavy atoms match -173: ok 672 # number of heavy atoms match -173: ok 673 # number of heavy atoms match -173: ok 674 # number of heavy atoms match -173: ok 675 # number of heavy atoms match -173: ok 676 # number of heavy atoms match -173: ok 677 # number of heavy atoms match -173: ok 678 # number of heavy atoms match -173: ok 679 # number of heavy atoms match -173: ok 680 # number of heavy atoms match -173: ok 681 # number of heavy atoms match -173: ok 682 # number of heavy atoms match -173: ok 683 # number of heavy atoms match -173: ok 684 # number of heavy atoms match -173: ok 685 # number of heavy atoms match -173: ok 686 # number of heavy atoms match -173: ok 687 # number of heavy atoms match -173: ok 688 # number of heavy atoms match -173: ok 689 # number of heavy atoms match -173: ok 690 # number of heavy atoms match -173: ok 691 # number of heavy atoms match -173: ok 692 # number of heavy atoms match -173: ok 693 # number of heavy atoms match -173: ok 694 # number of heavy atoms match -173: ok 695 # number of heavy atoms match -173: ok 696 # number of heavy atoms match -173: ok 697 # number of heavy atoms match -173: ok 698 # number of heavy atoms match -173: ok 699 # number of heavy atoms match -173: ok 700 # number of heavy atoms match -173: ok 701 # number of heavy atoms match -173: ok 702 # number of heavy atoms match -173: ok 703 # number of heavy atoms match -173: ok 704 # number of heavy atoms match -173: ok 705 # number of heavy atoms match -173: ok 706 # number of heavy atoms match -173: ok 707 # number of heavy atoms match -173: ok 708 # number of heavy atoms match -173: ok 709 # number of heavy atoms match -173: ok 710 # number of heavy atoms match -173: ok 711 # number of heavy atoms match -173: ok 712 # number of heavy atoms match -173: ok 713 # number of heavy atoms match -173: ok 714 # number of heavy atoms match -173: ok 715 # number of heavy atoms match -173: ok 716 # number of heavy atoms match -173: ok 717 # number of heavy atoms match -173: ok 718 # number of heavy atoms match -173: ok 719 # number of heavy atoms match -173: ok 720 # number of heavy atoms match -173: ok 721 # number of heavy atoms match -173: ok 722 # number of heavy atoms match -173: ok 723 # number of heavy atoms match -173: ok 724 # number of heavy atoms match -173: ok 725 # number of heavy atoms match -173: ok 726 # number of heavy atoms match -173: ok 727 # number of heavy atoms match -173: ok 728 # number of heavy atoms match -173: ok 729 # number of heavy atoms match -173: ok 730 # number of heavy atoms match -173: ok 731 # number of heavy atoms match -173: ok 732 # number of heavy atoms match -173: ok 733 # number of heavy atoms match -173: ok 734 # number of heavy atoms match -173: ok 735 # number of heavy atoms match -173: ok 736 # number of heavy atoms match -173: ok 737 # number of heavy atoms match -173: ok 738 # number of heavy atoms match -173: ok 739 # number of heavy atoms match -173: ok 740 # number of heavy atoms match -173: ok 741 # number of heavy atoms match -173: ok 742 # number of heavy atoms match -173: ok 743 # number of heavy atoms match -173: ok 744 # number of heavy atoms match -173: ok 745 # number of heavy atoms match -173: ok 746 # number of heavy atoms match -173: ok 747 # number of heavy atoms match -173: ok 748 # number of heavy atoms match -173: ok 749 # number of heavy atoms match -173: ok 750 # number of heavy atoms match -173: ok 751 # number of heavy atoms match -173: ok 752 # number of heavy atoms match -173: ok 753 # number of heavy atoms match -173: ok 754 # number of heavy atoms match -173: ok 755 # number of heavy atoms match -173: ok 756 # number of heavy atoms match -173: ok 757 # number of heavy atoms match -173: ok 758 # number of heavy atoms match -173: ok 759 # number of heavy atoms match -173: ok 760 # number of heavy atoms match -173: ok 761 # number of heavy atoms match -173: ok 762 # number of heavy atoms match -173: ok 763 # number of heavy atoms match -173: ok 764 # number of heavy atoms match -173: ok 765 # number of heavy atoms match -173: ok 766 # number of heavy atoms match -173: ok 767 # number of heavy atoms match -173: ok 768 # number of heavy atoms match -173: ok 769 # number of heavy atoms match -173: ok 770 # number of heavy atoms match -173: ok 771 # number of heavy atoms match -173: ok 772 # number of heavy atoms match -173: ok 773 # number of heavy atoms match -173: ok 774 # number of heavy atoms match -173: ok 775 # number of heavy atoms match -173: ok 776 # number of heavy atoms match -185: ok 1 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf -178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) -178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) -178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) -178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) -178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) -178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) -178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) -178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) -178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) -178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) -178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) -178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) -178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) -178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) -178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) -178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) -178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) -178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) -178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) -178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) -178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) -178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) -178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) -178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) -178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) -178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) -178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) -178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) -178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) -178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) -178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) -178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) -178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) -178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) -178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) -178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) -178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) -178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) -178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) -178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) -178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) -178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) -178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) -178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) -177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) -177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) -177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) -177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) -177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) -177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) -177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) -177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) -177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) -177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) -177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) -177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) -177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) -177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) -177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) -177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) -177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) -177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) -177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) -177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) -177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) -177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) -177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) -177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) -177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) -177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) -177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) -177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) -177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) -177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) -177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) -177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) -177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) -177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) -177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) -177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) -177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) -177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) -177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) -177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) -177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) -177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) -177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) -177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) -177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) -177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) -177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) -177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) -177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) -177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) -177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) -177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) -177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) -177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) -177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) -177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) -177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) -177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) -177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) -177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) -177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) -177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) -177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) -177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) -177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) -177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) -177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) -177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) 185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) @@ -22158,121 +19912,6 @@ 185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) 185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) 185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) -173: ok 777 # number of heavy atoms match -173: ok 778 # number of heavy atoms match -173: ok 779 # number of heavy atoms match -173: ok 780 # number of heavy atoms match -173: ok 781 # number of heavy atoms match -173: ok 782 # number of heavy atoms match -173: ok 783 # number of heavy atoms match -173: ok 784 # number of heavy atoms match -173: ok 785 # number of heavy atoms match -173: ok 786 # number of heavy atoms match -173: ok 787 # number of heavy atoms match -173: ok 788 # number of heavy atoms match -173: ok 789 # number of heavy atoms match -173: ok 790 # number of heavy atoms match -173: ok 791 # number of heavy atoms match -173: ok 792 # number of heavy atoms match -173: ok 793 # number of heavy atoms match -173: ok 794 # number of heavy atoms match -173: ok 795 # number of heavy atoms match -173: ok 796 # number of heavy atoms match -173: ok 797 # number of heavy atoms match -173: ok 798 # number of heavy atoms match -173: ok 799 # number of heavy atoms match -173: ok 800 # number of heavy atoms match -173: ok 801 # number of heavy atoms match -173: ok 802 # number of heavy atoms match -173: ok 803 # number of heavy atoms match -173: ok 804 # number of heavy atoms match -173: ok 805 # number of heavy atoms match -173: ok 806 # number of heavy atoms match -173: ok 807 # number of heavy atoms match -173: ok 808 # number of heavy atoms match -173: ok 809 # number of heavy atoms match -173: ok 810 # number of heavy atoms match -173: ok 811 # number of heavy atoms match -173: ok 812 # number of heavy atoms match -173: ok 813 # number of heavy atoms match -173: ok 814 # number of heavy atoms match -173: ok 815 # number of heavy atoms match -173: ok 816 # number of heavy atoms match -173: ok 817 # number of heavy atoms match -173: ok 818 # number of heavy atoms match -173: ok 819 # number of heavy atoms match -173: ok 820 # number of heavy atoms match -173: ok 821 # number of heavy atoms match -173: ok 822 # number of heavy atoms match -173: ok 823 # number of heavy atoms match -173: ok 824 # number of heavy atoms match -173: ok 825 # number of heavy atoms match -173: ok 826 # number of heavy atoms match -173: ok 827 # number of heavy atoms match -173: ok 828 # number of heavy atoms match -173: ok 829 # number of heavy atoms match -173: ok 830 # number of heavy atoms match -173: ok 831 # number of heavy atoms match -173: ok 832 # number of heavy atoms match -173: ok 833 # number of heavy atoms match -173: ok 834 # number of heavy atoms match -173: ok 835 # number of heavy atoms match -173: ok 836 # number of heavy atoms match -173: ok 837 # number of heavy atoms match -173: ok 838 # number of heavy atoms match -173: ok 839 # number of heavy atoms match -173: ok 840 # number of heavy atoms match -173: ok 841 # number of heavy atoms match -173: ok 842 # number of heavy atoms match -173: ok 843 # number of heavy atoms match -173: ok 844 # number of heavy atoms match -173: ok 845 # number of heavy atoms match -173: ok 846 # number of heavy atoms match -173: ok 847 # number of heavy atoms match -173: ok 848 # number of heavy atoms match -173: ok 849 # number of heavy atoms match -173: ok 850 # number of heavy atoms match -173: ok 851 # number of heavy atoms match -173: ok 852 # number of heavy atoms match -173: ok 853 # number of heavy atoms match -173: ok 854 # number of heavy atoms match -173: ok 855 # number of heavy atoms match -173: ok 856 # number of heavy atoms match -173: ok 857 # number of heavy atoms match -173: ok 858 # number of heavy atoms match -173: ok 859 # number of heavy atoms match -173: ok 860 # number of heavy atoms match -173: ok 861 # number of heavy atoms match -173: ok 862 # number of heavy atoms match -173: ok 863 # number of heavy atoms match -173: ok 864 # number of heavy atoms match -173: ok 865 # number of heavy atoms match -173: ok 866 # number of heavy atoms match -173: ok 867 # number of heavy atoms match -173: ok 868 # number of heavy atoms match -173: ok 869 # number of heavy atoms match -173: ok 870 # number of heavy atoms match -173: ok 871 # number of heavy atoms match -173: ok 872 # number of heavy atoms match -173: ok 873 # number of heavy atoms match -173: ok 874 # number of heavy atoms match -173: ok 875 # number of heavy atoms match -173: ok 876 # number of heavy atoms match -173: ok 877 # number of heavy atoms match -173: ok 878 # number of heavy atoms match -173: ok 879 # number of heavy atoms match -173: ok 880 # number of heavy atoms match -173: ok 881 # number of heavy atoms match -173: ok 882 # number of heavy atoms match -173: ok 883 # number of heavy atoms match -173: ok 884 # number of heavy atoms match -173: ok 885 # number of heavy atoms match -173: ok 886 # number of heavy atoms match -173: ok 887 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf 185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) @@ -22367,6 +20006,64 @@ 185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf +177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) +177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) +177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) +177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) +177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) +177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) +177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) +177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) +177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) +177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) +177: ok 4 # gradients +177: ok 5 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) +177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) +177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) +177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) +177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) +177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) +177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) +177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) +177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) +177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) +177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) +177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) +177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) +177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) +177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) +177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) +177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf 185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) 185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) 185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) @@ -22460,12 +20157,6 @@ 185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) 185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) -186: ok 1 -186: 1..1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf 185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) @@ -22515,6 +20206,228 @@ 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) +173: ok 334 # number of heavy atoms match +173: ok 335 # number of heavy atoms match +173: ok 336 # number of heavy atoms match +173: ok 337 # number of heavy atoms match +173: ok 338 # number of heavy atoms match +173: ok 339 # number of heavy atoms match +173: ok 340 # number of heavy atoms match +173: ok 341 # number of heavy atoms match +173: ok 342 # number of heavy atoms match +173: ok 343 # number of heavy atoms match +173: ok 344 # number of heavy atoms match +173: ok 345 # number of heavy atoms match +173: ok 346 # number of heavy atoms match +173: ok 347 # number of heavy atoms match +173: ok 348 # number of heavy atoms match +173: ok 349 # number of heavy atoms match +173: ok 350 # number of heavy atoms match +173: ok 351 # number of heavy atoms match +173: ok 352 # number of heavy atoms match +173: ok 353 # number of heavy atoms match +173: ok 354 # number of heavy atoms match +173: ok 355 # number of heavy atoms match +173: ok 356 # number of heavy atoms match +173: ok 357 # number of heavy atoms match +173: ok 358 # number of heavy atoms match +173: ok 359 # number of heavy atoms match +173: ok 360 # number of heavy atoms match +173: ok 361 # number of heavy atoms match +173: ok 362 # number of heavy atoms match +173: ok 363 # number of heavy atoms match +173: ok 364 # number of heavy atoms match +173: ok 365 # number of heavy atoms match +173: ok 366 # number of heavy atoms match +173: ok 367 # number of heavy atoms match +173: ok 368 # number of heavy atoms match +173: ok 369 # number of heavy atoms match +173: ok 370 # number of heavy atoms match +173: ok 371 # number of heavy atoms match +173: ok 372 # number of heavy atoms match +173: ok 373 # number of heavy atoms match +173: ok 374 # number of heavy atoms match +173: ok 375 # number of heavy atoms match +173: ok 376 # number of heavy atoms match +173: ok 377 # number of heavy atoms match +173: ok 378 # number of heavy atoms match +173: ok 379 # number of heavy atoms match +173: ok 380 # number of heavy atoms match +173: ok 381 # number of heavy atoms match +173: ok 382 # number of heavy atoms match +173: ok 383 # number of heavy atoms match +173: ok 384 # number of heavy atoms match +173: ok 385 # number of heavy atoms match +173: ok 386 # number of heavy atoms match +173: ok 387 # number of heavy atoms match +173: ok 388 # number of heavy atoms match +173: ok 389 # number of heavy atoms match +173: ok 390 # number of heavy atoms match +173: ok 391 # number of heavy atoms match +173: ok 392 # number of heavy atoms match +173: ok 393 # number of heavy atoms match +173: ok 394 # number of heavy atoms match +173: ok 395 # number of heavy atoms match +173: ok 396 # number of heavy atoms match +173: ok 397 # number of heavy atoms match +173: ok 398 # number of heavy atoms match +173: ok 399 # number of heavy atoms match +173: ok 400 # number of heavy atoms match +173: ok 401 # number of heavy atoms match +173: ok 402 # number of heavy atoms match +173: ok 403 # number of heavy atoms match +173: ok 404 # number of heavy atoms match +173: ok 405 # number of heavy atoms match +173: ok 406 # number of heavy atoms match +173: ok 407 # number of heavy atoms match +173: ok 408 # number of heavy atoms match +173: ok 409 # number of heavy atoms match +173: ok 410 # number of heavy atoms match +173: ok 411 # number of heavy atoms match +173: ok 412 # number of heavy atoms match +173: ok 413 # number of heavy atoms match +173: ok 414 # number of heavy atoms match +173: ok 415 # number of heavy atoms match +173: ok 416 # number of heavy atoms match +173: ok 417 # number of heavy atoms match +173: ok 418 # number of heavy atoms match +173: ok 419 # number of heavy atoms match +173: ok 420 # number of heavy atoms match +173: ok 421 # number of heavy atoms match +173: ok 422 # number of heavy atoms match +173: ok 423 # number of heavy atoms match +173: ok 424 # number of heavy atoms match +173: ok 425 # number of heavy atoms match +173: ok 426 # number of heavy atoms match +173: ok 427 # number of heavy atoms match +173: ok 428 # number of heavy atoms match +173: ok 429 # number of heavy atoms match +173: ok 430 # number of heavy atoms match +173: ok 431 # number of heavy atoms match +173: ok 432 # number of heavy atoms match +173: ok 433 # number of heavy atoms match +173: ok 434 # number of heavy atoms match +173: ok 435 # number of heavy atoms match +173: ok 436 # number of heavy atoms match +173: ok 437 # number of heavy atoms match +173: ok 438 # number of heavy atoms match +173: ok 439 # number of heavy atoms match +173: ok 440 # number of heavy atoms match +173: ok 441 # number of heavy atoms match +173: ok 442 # number of heavy atoms match +173: ok 443 # number of heavy atoms match +173: ok 444 # number of heavy atoms match +172/229 Test #174: test_charge_mmff94_1 ............. Passed 0.57 sec +test 188 + Start 188: test_formula_1 + +188: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" +188: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +188: Environment variables: +188: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +188: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +188: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf +177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) +177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) +177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) +177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) +177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) +177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) +177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) +177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) +177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) +177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) +177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) +177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) +177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) +177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) +177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) +177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) +177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) +177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) +177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) +177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) +177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) +177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) +177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) +177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) +177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) +177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) +177: ok 6 # gradients +177: ok 7 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) +177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) +177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) +177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) +177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) +177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) +177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) +177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) +177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) +177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) +177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) +177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) +177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) +177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) +177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) +177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) +177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) +177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) +177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) +177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) +177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) +177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) +177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) +177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) +177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) +177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) +177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) +177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) +177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) +177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) +177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) +177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) +177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) +177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) +177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) @@ -22560,123 +20473,197 @@ 185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) -172/229 Test #186: test_formalcharge_1 .............. Passed 0.78 sec -test 187 - Start 187: test_format_1 - -187: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" -187: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -187: Environment variables: -187: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -187: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -187: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf -178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) -178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) -178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) -178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) -178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) -178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) -178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) -178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) -178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) -178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) -178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) -178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) -178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) -178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) -178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) -178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) -178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) -178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) -178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) -178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) -178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) -178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) -178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) -178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) -178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) -178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) -178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) -178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) -178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) -178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) -178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) -178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) -178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) -178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) -178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) -178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) -178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) -178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) -178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) -177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) -177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) -177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf +177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) +177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) -177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) -177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) -177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) -177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) -177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) +177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) +177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) +177: ok 8 # gradients +177: ok 9 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) +177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) +177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) +177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) -177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) -177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) -177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) -177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) -177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) +177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) +177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) +177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) -177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) -177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) -177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) -177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) -177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) +177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) +177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) +177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) +177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) +177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) +177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) -177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) -177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) -177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) -177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) -177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) +177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) +177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) +177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) +177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) +177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) +177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) -177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) -177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) -177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) -177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) -177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) +177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) +177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) +177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) +177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) +177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) -177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) -177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) -177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) -177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf +177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) +177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) +177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) +177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) +177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) +177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) +177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) +177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) +177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) +177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) +177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) +177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) +177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) +177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) +177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) +177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) +177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) +177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) +177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) +177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) +177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) +177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) +177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) +177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) +177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) +177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) +177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) +177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) +177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) +177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) +177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) +177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) +177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) +177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) +177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf +188: # Testing molecular formulas... +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) +177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) +177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) +177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) +177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) +177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) +177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) +177: ok 10 # gradients +177: ok 11 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) +177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) +177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) +177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) +177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) +177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) +177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) +177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) +177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) +177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) +177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) +177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) +177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) +177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) +177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) +177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) +177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) +177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) +177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) +177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) +177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) +178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) +178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) +178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) +178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) +178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) +178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) +178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) +178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) +178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) +178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) +178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) +178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) +178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) +178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) +178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) +178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) +178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) +178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) +178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) +178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) +178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) +178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) +178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) +178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) +178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) +178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) +178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) +178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) +178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) +178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) +178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) +178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) +178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) +178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) +178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) +178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) +178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) +178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) +178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) 185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) @@ -22726,70 +20713,73 @@ 185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) 185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) 185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf -177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) -177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) -177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) -177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) -177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) -177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) +177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) +177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) +177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) +177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) +177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) +177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) -177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) -177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) -177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) -177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) -177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) +177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) +177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) +177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) +177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) +177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) +177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) -177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) -177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) -177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) -177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) -177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) +177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) +177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) +177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) +177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) +177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) -177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) -177: ok 14 # gradients -177: ok 15 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) -177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) -177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) -177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) +177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) +177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) +177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) +177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) +177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) +177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) -177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) -177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) -177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) -177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) -177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) +177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) +177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) +177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) +177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) +177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) +177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) -177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) -177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) -177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) -177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) +177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) +177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) +177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) +177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) +177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) +177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) +177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf +179: ok 1 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) 185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) @@ -22834,265 +20824,192 @@ 185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) -173: ok 888 # number of heavy atoms match -173: ok 889 # number of heavy atoms match -173: ok 890 # number of heavy atoms match -173: ok 891 # number of heavy atoms match -173: ok 892 # number of heavy atoms match -173: ok 893 # number of heavy atoms match -173: ok 894 # number of heavy atoms match -173: ok 895 # number of heavy atoms match -173: ok 896 # number of heavy atoms match -173: ok 897 # number of heavy atoms match -173: ok 898 # number of heavy atoms match -173: ok 899 # number of heavy atoms match -173: ok 900 # number of heavy atoms match -173: ok 901 # number of heavy atoms match -173: ok 902 # number of heavy atoms match -173: ok 903 # number of heavy atoms match -173: ok 904 # number of heavy atoms match -173: ok 905 # number of heavy atoms match -173: ok 906 # number of heavy atoms match -173: ok 907 # number of heavy atoms match -173: ok 908 # number of heavy atoms match -173: ok 909 # number of heavy atoms match -173: ok 910 # number of heavy atoms match -173: ok 911 # number of heavy atoms match -173: ok 912 # number of heavy atoms match -173: ok 913 # number of heavy atoms match -173: ok 914 # number of heavy atoms match -173: ok 915 # number of heavy atoms match -173: ok 916 # number of heavy atoms match -173: ok 917 # number of heavy atoms match -173: ok 918 # number of heavy atoms match -173: ok 919 # number of heavy atoms match -173: ok 920 # number of heavy atoms match -173: ok 921 # number of heavy atoms match -173: ok 922 # number of heavy atoms match -173: ok 923 # number of heavy atoms match -173: ok 924 # number of heavy atoms match -173: ok 925 # number of heavy atoms match -173: ok 926 # number of heavy atoms match -173: ok 927 # number of heavy atoms match -173: ok 928 # number of heavy atoms match -173: ok 929 # number of heavy atoms match -173: ok 930 # number of heavy atoms match -173: ok 931 # number of heavy atoms match -173: ok 932 # number of heavy atoms match -173: ok 933 # number of heavy atoms match -173: ok 934 # number of heavy atoms match -173: ok 935 # number of heavy atoms match -173: ok 936 # number of heavy atoms match -173: ok 937 # number of heavy atoms match -173: ok 938 # number of heavy atoms match -173: ok 939 # number of heavy atoms match -173: ok 940 # number of heavy atoms match -173: ok 941 # number of heavy atoms match -173: ok 942 # number of heavy atoms match -173: ok 943 # number of heavy atoms match -173: ok 944 # number of heavy atoms match -173: ok 945 # number of heavy atoms match -173: ok 946 # number of heavy atoms match -173: ok 947 # number of heavy atoms match -173: ok 948 # number of heavy atoms match -173: ok 949 # number of heavy atoms match -173: ok 950 # number of heavy atoms match -173: ok 951 # number of heavy atoms match -173: ok 952 # number of heavy atoms match -173: ok 953 # number of heavy atoms match -173: ok 954 # number of heavy atoms match -173: ok 955 # number of heavy atoms match -173: ok 956 # number of heavy atoms match -173: ok 957 # number of heavy atoms match -173: ok 958 # number of heavy atoms match -173: ok 959 # number of heavy atoms match -173: ok 960 # number of heavy atoms match -173: ok 961 # number of heavy atoms match -173: ok 962 # number of heavy atoms match -173: ok 963 # number of heavy atoms match -173: ok 964 # number of heavy atoms match -173: ok 965 # number of heavy atoms match -173: ok 966 # number of heavy atoms match -173: ok 967 # number of heavy atoms match -173: ok 968 # number of heavy atoms match -173: ok 969 # number of heavy atoms match -173: ok 970 # number of heavy atoms match -173: ok 971 # number of heavy atoms match -173: ok 972 # number of heavy atoms match -173: ok 973 # number of heavy atoms match -173: ok 974 # number of heavy atoms match -173: ok 975 # number of heavy atoms match -173: ok 976 # number of heavy atoms match -173: ok 977 # number of heavy atoms match -173: ok 978 # number of heavy atoms match -173: ok 979 # number of heavy atoms match -173: ok 980 # number of heavy atoms match -173: ok 981 # number of heavy atoms match -173: ok 982 # number of heavy atoms match -173: ok 983 # number of heavy atoms match -173: ok 984 # number of heavy atoms match -173: ok 985 # number of heavy atoms match -173: ok 986 # number of heavy atoms match -173: ok 987 # number of heavy atoms match -173: ok 988 # number of heavy atoms match -173: ok 989 # number of heavy atoms match -173: ok 990 # number of heavy atoms match -173: ok 991 # number of heavy atoms match -173: ok 992 # number of heavy atoms match -173: ok 993 # number of heavy atoms match -173: ok 994 # number of heavy atoms match -173: ok 995 # number of heavy atoms match -173: ok 996 # number of heavy atoms match -173: ok 997 # number of heavy atoms match -173: ok 998 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf -177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) -177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) -177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) -177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) -177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) -177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) -177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) -177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) -177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) -177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) -177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) -177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) -177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) -177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) -177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) -177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) -177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) -177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) -177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) -177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) -177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) -177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) -177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) -177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) -177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) -177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) -177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) -177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) -177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) -177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) -177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) -178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) -178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) -178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) -178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) -178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) -178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) -178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) -178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) -178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) -178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) -178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) -178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) -178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) -178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) -178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) -178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) -178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) -178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) -178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) -178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) -178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) -178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) -178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) -178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) -178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) -178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) -178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) -178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) -178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) -178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf -177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) -177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) -177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) -177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) -177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) -177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) -177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) -177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) -177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) -177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) -177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) -177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) -177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) -177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) -177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) -177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) -177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) -177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) -177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) -177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) -177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) -177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) -177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) -177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) -177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) -177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) -177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) -177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) -177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) -177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) -177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) -177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) -177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf +182: ok 1 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : cudpas.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +173: ok 445 # number of heavy atoms match +173: ok 446 # number of heavy atoms match +173: ok 447 # number of heavy atoms match +173: ok 448 # number of heavy atoms match +173: ok 449 # number of heavy atoms match +173: ok 450 # number of heavy atoms match +173: ok 451 # number of heavy atoms match +173: ok 452 # number of heavy atoms match +173: ok 453 # number of heavy atoms match +173: ok 454 # number of heavy atoms match +173: ok 455 # number of heavy atoms match +173: ok 456 # number of heavy atoms match +173: ok 457 # number of heavy atoms match +173: ok 458 # number of heavy atoms match +173: ok 459 # number of heavy atoms match +173: ok 460 # number of heavy atoms match +173: ok 461 # number of heavy atoms match +173: ok 462 # number of heavy atoms match +173: ok 463 # number of heavy atoms match +173: ok 464 # number of heavy atoms match +173: ok 465 # number of heavy atoms match +173: ok 466 # number of heavy atoms match +173: ok 467 # number of heavy atoms match +173: ok 468 # number of heavy atoms match +173: ok 469 # number of heavy atoms match +173: ok 470 # number of heavy atoms match +173: ok 471 # number of heavy atoms match +173: ok 472 # number of heavy atoms match +173: ok 473 # number of heavy atoms match +173: ok 474 # number of heavy atoms match +173: ok 475 # number of heavy atoms match +173: ok 476 # number of heavy atoms match +173: ok 477 # number of heavy atoms match +173: ok 478 # number of heavy atoms match +173: ok 479 # number of heavy atoms match +173: ok 480 # number of heavy atoms match +173: ok 481 # number of heavy atoms match +173: ok 482 # number of heavy atoms match +173: ok 483 # number of heavy atoms match +173: ok 484 # number of heavy atoms match +173: ok 485 # number of heavy atoms match +173: ok 486 # number of heavy atoms match +173: ok 487 # number of heavy atoms match +173: ok 488 # number of heavy atoms match +173: ok 489 # number of heavy atoms match +173: ok 490 # number of heavy atoms match +173: ok 491 # number of heavy atoms match +173: ok 492 # number of heavy atoms match +173: ok 493 # number of heavy atoms match +173: ok 494 # number of heavy atoms match +173: ok 495 # number of heavy atoms match +173: ok 496 # number of heavy atoms match +173: ok 497 # number of heavy atoms match +173: ok 498 # number of heavy atoms match +173: ok 499 # number of heavy atoms match +173: ok 500 # number of heavy atoms match +173: ok 501 # number of heavy atoms match +173: ok 502 # number of heavy atoms match +173: ok 503 # number of heavy atoms match +173: ok 504 # number of heavy atoms match +173: ok 505 # number of heavy atoms match +173: ok 506 # number of heavy atoms match +173: ok 507 # number of heavy atoms match +173: ok 508 # number of heavy atoms match +173: ok 509 # number of heavy atoms match +173: ok 510 # number of heavy atoms match +173: ok 511 # number of heavy atoms match +173: ok 512 # number of heavy atoms match +173: ok 513 # number of heavy atoms match +173: ok 514 # number of heavy atoms match +173: ok 515 # number of heavy atoms match +173: ok 516 # number of heavy atoms match +173: ok 517 # number of heavy atoms match +173: ok 518 # number of heavy atoms match +173: ok 519 # number of heavy atoms match +173: ok 520 # number of heavy atoms match +173: ok 521 # number of heavy atoms match +173: ok 522 # number of heavy atoms match +173: ok 523 # number of heavy atoms match +173: ok 524 # number of heavy atoms match +173: ok 525 # number of heavy atoms match +173: ok 526 # number of heavy atoms match +173: ok 527 # number of heavy atoms match +173: ok 528 # number of heavy atoms match +173: ok 529 # number of heavy atoms match +173: ok 530 # number of heavy atoms match +173: ok 531 # number of heavy atoms match +173: ok 532 # number of heavy atoms match +173: ok 533 # number of heavy atoms match +173: ok 534 # number of heavy atoms match +173: ok 535 # number of heavy atoms match +173: ok 536 # number of heavy atoms match +173: ok 537 # number of heavy atoms match +173: ok 538 # number of heavy atoms match +173: ok 539 # number of heavy atoms match +173: ok 540 # number of heavy atoms match +173: ok 541 # number of heavy atoms match +173: ok 542 # number of heavy atoms match +173: ok 543 # number of heavy atoms match +173: ok 544 # number of heavy atoms match +173: ok 545 # number of heavy atoms match +173: ok 546 # number of heavy atoms match +173: ok 547 # number of heavy atoms match +173: ok 548 # number of heavy atoms match +173: ok 549 # number of heavy atoms match +173: ok 550 # number of heavy atoms match +173: ok 551 # number of heavy atoms match +173: ok 552 # number of heavy atoms match +173: ok 553 # number of heavy atoms match +173: ok 554 # number of heavy atoms match +173: ok 555 # number of heavy atoms match +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf +180: ok 1 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : cudpas.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf +178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) +178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) +178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) +178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) +178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) +178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) +178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) +178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) +178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) +178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) +178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) +178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) +178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) +178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) +178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) +178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) +178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) +178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) +178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) +178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) +178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) +178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) +178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) +178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) +178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) +178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) +178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) +178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) +178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) +178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) +178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) +178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) 185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) 185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) @@ -23138,65 +21055,99 @@ 185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) 185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) 185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) -177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) -177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) -177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) -177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) -177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) -177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) -177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) -177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) -177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) -177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) -177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) -177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) -177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) -177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) -177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) -177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) -177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) -177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) -177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) -177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) -177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf +181: ok 1 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) +177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) +177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) +177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) -177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) -177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) -177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) -177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) +177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) +177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) +177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) +177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) +177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) -177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) -177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) -177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) -177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf +177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) +177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) +177: ok 12 # gradients +177: ok 13 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) +177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) +177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) +177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) +177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) +177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) +177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) +177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) +177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) +177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) +177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) +177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) +177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) +177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) +177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) +177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) +177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) +177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) +177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) +177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) +177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) +177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) +177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) +177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) +177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) +177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) +177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) +177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf +187: # Unit tests for OBFormat +187: 1..4 +187: ok 1 +187: ok 2 +187: ok 3 +187: ok 4 +173/229 Test #187: test_format_1 .................... Passed 0.37 sec +test 189 + Start 189: test_internalcoord_1 + +189: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" +189: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +189: Environment variables: +189: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +189: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +189: Test timeout computed to be: 1500 +183: ok 1 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf 185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) 185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -23242,681 +21193,181 @@ 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf -178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) -178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) -178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) -178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) -178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) -178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) -178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) -178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) -178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) -178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) -178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) -178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) -178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) -178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) -178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) -178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) -178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) -178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) -178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) -178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) -178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) -178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) -178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) -178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) -178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) -178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) -178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) -178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) -178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) -178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) -178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf -187: # Unit tests for OBFormat -187: 1..4 -187: ok 1 -187: ok 2 -187: ok 3 -187: ok 4 -185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) -185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) -185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) -185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) -185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) -185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) -185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) -185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) -185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) -185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) -185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) -185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) -185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) -185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) -185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) -185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) -185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) -185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) -185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) -185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) -185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) -185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) -185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) -185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf -178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) -178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) -178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) -178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) -178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) -178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) -178: ok 14 # gradients -178: ok 15 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) -178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) -178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) -178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) -178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) -178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) -178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) -178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) -178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) -178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) -178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) -178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) -178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) -178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) -178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) -178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) -178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) -178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) -178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) -178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) -178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) -178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) -178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) -178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) -178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) -178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) -178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) -178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) -178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) -178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) -178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) -173/229 Test #187: test_format_1 .................... Passed 0.59 sec -test 188 - Start 188: test_formula_1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf +189: # Unit tests for z-matrix conversion +189: 1..2 +189: ok 1 +189: ok 2 +174/229 Test #189: test_internalcoord_1 ............. Passed 0.06 sec +test 190 + Start 190: test_invalidsmarts_1 -188: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" -188: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -188: Environment variables: -188: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -188: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -188: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) -178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) -178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) -178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) -178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) -178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) -178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) -178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) -178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) -178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) -178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) -178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) -178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) -178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) -178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) -178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) -178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) -178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) -178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) -178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) -178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) -178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) -178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) -178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) -178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) -178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) -178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) -178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) -178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) -178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) -178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) -178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) -178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) -178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) -178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) -178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) -178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) -178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) -178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) -185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) -185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) -185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) -185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) -185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) -185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) -185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) -185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) -185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) -185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) -185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) -185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) -185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) -185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) -185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) -185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) -185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) -185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) -185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) -185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) -185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) -185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) -185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) -185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) -185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) -185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) -185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) -185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) -185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf -188: # Testing molecular formulas... -178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) -178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) -178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) -178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) -178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) -178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) -178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) -178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) -178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) -178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) -178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) -178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) -178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) -178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) -178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) -178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) -178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) -178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) -178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) -178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) -178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) -178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) -178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) -178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) -178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) -178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) -178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) -178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) -178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) -178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) -178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) -178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) -178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) -178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) -178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) -178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) -178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) -178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf -185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) -185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) -185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) -185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) -185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) -185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) -185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) -185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) -185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) -185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) -185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) -185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) -185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) -185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) -185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) -185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) -185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) -185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) -185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) -185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) -185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) -185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) -185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) -185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) -185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) -185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) -185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) -185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) -185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) -185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) -185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf -185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) -185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) -185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) -185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) -185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) -185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) -185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) -185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) -185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) -185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) -185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) -185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) -185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) -185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) -185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) -185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) -185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) -185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) -185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) -185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) -185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) -185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) -185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) -185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) -185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) -185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) -185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) -185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf -185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) -185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) -185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) -185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) -185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) -185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) -185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) -185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) -185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) -185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) -185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) -185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) -185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) -185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) -185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) -185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) -185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) -185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) -185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) -185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) -185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) -185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) -185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) -185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) -185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) -185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) -185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) -185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) -185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) -185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) -185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) -185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) -185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) -185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) -185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) -185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) -185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) -185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) -177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) -177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) -177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) -177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) -177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) -177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) -177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +190: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" +190: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +190: Environment variables: +190: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +190: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +190: Test timeout computed to be: 1500 +173: ok 556 # number of heavy atoms match +173: ok 557 # number of heavy atoms match +173: ok 558 # number of heavy atoms match +173: ok 559 # number of heavy atoms match +173: ok 560 # number of heavy atoms match +173: ok 561 # number of heavy atoms match +173: ok 562 # number of heavy atoms match +173: ok 563 # number of heavy atoms match +173: ok 564 # number of heavy atoms match +173: ok 565 # number of heavy atoms match +173: ok 566 # number of heavy atoms match +173: ok 567 # number of heavy atoms match +173: ok 568 # number of heavy atoms match +173: ok 569 # number of heavy atoms match +173: ok 570 # number of heavy atoms match +173: ok 571 # number of heavy atoms match +173: ok 572 # number of heavy atoms match +173: ok 573 # number of heavy atoms match +173: ok 574 # number of heavy atoms match +173: ok 575 # number of heavy atoms match +173: ok 576 # number of heavy atoms match +173: ok 577 # number of heavy atoms match +173: ok 578 # number of heavy atoms match +173: ok 579 # number of heavy atoms match +173: ok 580 # number of heavy atoms match +173: ok 581 # number of heavy atoms match +173: ok 582 # number of heavy atoms match +173: ok 583 # number of heavy atoms match +173: ok 584 # number of heavy atoms match +173: ok 585 # number of heavy atoms match +173: ok 586 # number of heavy atoms match +173: ok 587 # number of heavy atoms match +173: ok 588 # number of heavy atoms match +173: ok 589 # number of heavy atoms match +173: ok 590 # number of heavy atoms match +173: ok 591 # number of heavy atoms match +173: ok 592 # number of heavy atoms match +173: ok 593 # number of heavy atoms match +173: ok 594 # number of heavy atoms match +173: ok 595 # number of heavy atoms match +173: ok 596 # number of heavy atoms match +173: ok 597 # number of heavy atoms match +173: ok 598 # number of heavy atoms match +173: ok 599 # number of heavy atoms match +173: ok 600 # number of heavy atoms match +173: ok 601 # number of heavy atoms match +173: ok 602 # number of heavy atoms match +173: ok 603 # number of heavy atoms match +173: ok 604 # number of heavy atoms match +173: ok 605 # number of heavy atoms match +173: ok 606 # number of heavy atoms match +173: ok 607 # number of heavy atoms match +173: ok 608 # number of heavy atoms match +173: ok 609 # number of heavy atoms match +173: ok 610 # number of heavy atoms match +173: ok 611 # number of heavy atoms match +173: ok 612 # number of heavy atoms match +173: ok 613 # number of heavy atoms match +173: ok 614 # number of heavy atoms match +173: ok 615 # number of heavy atoms match +173: ok 616 # number of heavy atoms match +173: ok 617 # number of heavy atoms match +173: ok 618 # number of heavy atoms match +173: ok 619 # number of heavy atoms match +173: ok 620 # number of heavy atoms match +173: ok 621 # number of heavy atoms match +173: ok 622 # number of heavy atoms match +173: ok 623 # number of heavy atoms match +173: ok 624 # number of heavy atoms match +173: ok 625 # number of heavy atoms match +173: ok 626 # number of heavy atoms match +173: ok 627 # number of heavy atoms match +173: ok 628 # number of heavy atoms match +173: ok 629 # number of heavy atoms match +173: ok 630 # number of heavy atoms match +173: ok 631 # number of heavy atoms match +173: ok 632 # number of heavy atoms match +173: ok 633 # number of heavy atoms match +173: ok 634 # number of heavy atoms match +173: ok 635 # number of heavy atoms match +173: ok 636 # number of heavy atoms match +173: ok 637 # number of heavy atoms match +173: ok 638 # number of heavy atoms match +173: ok 639 # number of heavy atoms match +173: ok 640 # number of heavy atoms match +173: ok 641 # number of heavy atoms match +173: ok 642 # number of heavy atoms match +173: ok 643 # number of heavy atoms match +173: ok 644 # number of heavy atoms match +173: ok 645 # number of heavy atoms match +173: ok 646 # number of heavy atoms match +173: ok 647 # number of heavy atoms match +173: ok 648 # number of heavy atoms match +173: ok 649 # number of heavy atoms match +173: ok 650 # number of heavy atoms match +173: ok 651 # number of heavy atoms match +173: ok 652 # number of heavy atoms match +173: ok 653 # number of heavy atoms match +173: ok 654 # number of heavy atoms match +173: ok 655 # number of heavy atoms match +173: ok 656 # number of heavy atoms match +173: ok 657 # number of heavy atoms match +173: ok 658 # number of heavy atoms match +173: ok 659 # number of heavy atoms match +173: ok 660 # number of heavy atoms match +173: ok 661 # number of heavy atoms match +173: ok 662 # number of heavy atoms match +173: ok 663 # number of heavy atoms match +173: ok 664 # number of heavy atoms match +173: ok 665 # number of heavy atoms match +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf +177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) +177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) +177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) +177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) +177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) +177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) +177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) +177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) +177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) +177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) +177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) +177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) +177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) +177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) +177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) +177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) +177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) +177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) -177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) -177: ok 16 # gradients -177: ok 17 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) -177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) +177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) +177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) +177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) +177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) +177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) +177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) -177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) +177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) +177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) +177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) +177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) +177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) +177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) -177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) +177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) +177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) +177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) +177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) +177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) +177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf -185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) -185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) -185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) -185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) -185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) -185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) -185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) -185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) -185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) -185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) -185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 14 # gradients -185: ok 15 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) -185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) -185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) -185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) -185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) -185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) -185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) -185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) -185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) -185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) -185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) -185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf +177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) +177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) +177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) +177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass @@ -24034,6 +21485,10 @@ 188: ok 115 # molecular formula 188: ok 116 # molecular weight 188: ok 117 # molecular exact mass +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf +190: # Testing invalid SMARTS parsing... 188: ok 118 # molecular hydrogen-added formula 188: ok 119 # molecule + hydrogens weight 188: ok 120 # molecular exact mass after hydrogen addition @@ -24148,95 +21603,6 @@ 188: ok 229 # molecular formula 188: ok 230 # molecular weight 188: ok 231 # molecular exact mass -185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) -185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) -185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) -185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) -185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) -185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) -185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) -185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) -185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) -185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) -185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) -185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) -185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) -185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) -185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) -185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) -185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) -185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) -185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) -185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) -185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) -185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) -185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) -185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) -185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) -185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) -185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) -185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) -185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) -185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) -185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) -185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) -185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) -185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) -185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) -185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) -185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) -185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) -185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) -185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) -185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) -185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) -185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) -185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) -185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) -185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) -185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) -185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) -185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) -185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) -185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) -185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) -185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) -185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) -185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) -185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) -185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) -185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) -185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) -185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) -185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) -185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) -185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) -185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 188: ok 232 # molecular hydrogen-added formula 188: ok 233 # molecule + hydrogens weight 188: ok 234 # molecular exact mass after hydrogen addition @@ -24351,53 +21717,100 @@ 188: ok 343 # molecular formula 188: ok 344 # molecular weight 188: ok 345 # molecular exact mass -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf -185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) -185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) -185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) -185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) -185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) -185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) -185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) -185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) -185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) -185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) -185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) +185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) +185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) +185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) +185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) +185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) +185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) -185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) -185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) -185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) -185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) -185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) +185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) +185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) +185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) +185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) -185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) -185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) -185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) +185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) +185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) +185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) +185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) +185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) -185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) -185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) -185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) +185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) +185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) +185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) +185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) +185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) -185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) -185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) -185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) +185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) +185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) +185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) +185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) +185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) -185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) +185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) +185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) +185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) +185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) +185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) +185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) +185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf +178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) +178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) +178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) +178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) +178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) +178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) +178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) +178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) +178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) +178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) +178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) +178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) +178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) +178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) +178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) +178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) +178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) +178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) +178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) +178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) +178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) +178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) +178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) +178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) +178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) +178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) +178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) +178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) +178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) +178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) +178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) +178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) +178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) +178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) +178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) +178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) +178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) 188: ok 346 # molecular hydrogen-added formula 188: ok 347 # molecule + hydrogens weight 188: ok 348 # molecular exact mass after hydrogen addition @@ -24511,58 +21924,6 @@ 188: ok 456 # molecular exact mass after hydrogen addition 188: ok 457 # molecular formula 188: ok 458 # molecular weight -177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) -177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) -177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) -177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) -177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf 188: ok 459 # molecular exact mass 188: ok 460 # molecular hydrogen-added formula 188: ok 461 # molecule + hydrogens weight @@ -24677,14 +22038,6 @@ 188: ok 570 # molecular exact mass after hydrogen addition 188: ok 571 # molecular formula 188: ok 572 # molecular weight -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf 188: ok 573 # molecular exact mass 188: ok 574 # molecular hydrogen-added formula 188: ok 575 # molecule + hydrogens weight @@ -24799,6 +22152,92 @@ 188: ok 684 # molecular exact mass after hydrogen addition 188: ok 685 # molecular formula 188: ok 686 # molecular weight +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf +177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) +177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) +177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) +177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) +177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) +177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) +177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) +177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) +177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) +177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) +177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) +177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) +177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) +177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) +177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) +177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) +177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) +177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) +177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) +177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) +177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) +177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) +177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) +177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) +177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) +177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) +177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) +177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) +177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) +177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) +177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) +177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) +177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) +177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) +177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) +177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) +177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) +190: ok 1 +190: ok 2 +190: ok 3 +190: ok 4 +190: ok 5 +190: ok 6 +190: ok 7 +190: ok 8 +190: ok 9 +190: ok 10 +190: ok 11 +190: ok 12 +190: ok 13 +190: ok 14 +190: ok 15 +190: ok 16 +190: ok 17 +190: ok 18 +190: ok 19 +190: ok 20 # random data #1 +190: # read 104188 +190: ok 21 # random data #2 +190: # read 77768 +190: ok 22 # random data #3 +190: # read 100058 +190: 1..22 +175/229 Test #190: test_invalidsmarts_1 ............. Passed 0.12 sec +test 191 + Start 191: test_invalidsmiles_1 + +191: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" +191: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +191: Environment variables: +191: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +191: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +191: Test timeout computed to be: 1500 188: ok 687 # molecular exact mass 188: ok 688 # molecular hydrogen-added formula 188: ok 689 # molecule + hydrogens weight @@ -24912,14 +22351,6 @@ 188: ok 797 # molecule + hydrogens weight 188: ok 798 # molecular exact mass after hydrogen addition 188: ok 799 # molecular formula -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf 188: ok 800 # molecular weight 188: ok 801 # molecular exact mass 188: ok 802 # molecular hydrogen-added formula @@ -25034,105 +22465,55 @@ 188: ok 911 # molecule + hydrogens weight 188: ok 912 # molecular exact mass after hydrogen addition 188: ok 913 # molecular formula -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) -177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) -177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) -177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) -177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) -177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) -178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) -178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) -178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) -178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) -178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) -178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) -178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) -178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) -178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) -178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 16 # gradients -178: ok 17 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) -178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) -178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) -178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) -178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) +185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) +185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) +185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) +185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) +185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) +185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) +185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) +185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) +185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) +185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) +185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) +185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) +185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) +185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) +185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) +185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) +185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) +185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) +185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) +185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) +185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) +185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) +185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) +185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) +185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) +185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) +185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) +185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf 188: ok 914 # molecular weight 188: ok 915 # molecular exact mass 188: ok 916 # molecular hydrogen-added formula @@ -25246,13 +22627,6 @@ 188: ok 1024 # molecular hydrogen-added formula 188: ok 1025 # molecule + hydrogens weight 188: ok 1026 # molecular exact mass after hydrogen addition -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf 188: ok 1027 # molecular formula 188: ok 1028 # molecular weight 188: ok 1029 # molecular exact mass @@ -25364,11 +22738,22 @@ 188: ok 1135 # molecular formula 188: ok 1136 # molecular weight 188: ok 1137 # molecular exact mass -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3p_16c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf +191: Usage: invalid-smiles +191: Tests Open Babel SMILES parsing - rejecting invalid patterns. +176/229 Test #191: test_invalidsmiles_1 ............. Passed 0.06 sec +test 192 + Start 192: test_iterators_1 + +192: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" +192: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +192: Environment variables: +192: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +192: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +192: Test timeout computed to be: 1500 188: ok 1138 # molecular hydrogen-added formula 188: ok 1139 # molecule + hydrogens weight 188: ok 1140 # molecular exact mass after hydrogen addition @@ -25479,6 +22864,56 @@ 188: ok 1245 # molecular exact mass 188: ok 1246 # molecular hydrogen-added formula 188: ok 1247 # molecule + hydrogens weight +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf +185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) +185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) +185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) +185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) +185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) +185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) +185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) +185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) +185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) +185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) +185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) +185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) +185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) +185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) +185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) +185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) +185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) +185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) +185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) +185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) +185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) +185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) +185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) +185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) +185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) +185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) +185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) +185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) +185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) +185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) +185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) 188: ok 1248 # molecular exact mass after hydrogen addition 188: ok 1249 # molecular formula 188: ok 1250 # molecular weight @@ -25591,59 +23026,6 @@ 188: ok 1357 # molecular formula 188: ok 1358 # molecular weight 188: ok 1359 # molecular exact mass -177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) -177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) -177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) -177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) -177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3q_18c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf 188: ok 1360 # molecular hydrogen-added formula 188: ok 1361 # molecule + hydrogens weight 188: ok 1362 # molecular exact mass after hydrogen addition @@ -25754,6 +23136,167 @@ 188: ok 1467 # molecular exact mass 188: ok 1468 # molecular hydrogen-added formula 188: ok 1469 # molecule + hydrogens weight +173: ok 666 # number of heavy atoms match +173: ok 667 # number of heavy atoms match +173: ok 668 # number of heavy atoms match +173: ok 669 # number of heavy atoms match +173: ok 670 # number of heavy atoms match +173: ok 671 # number of heavy atoms match +173: ok 672 # number of heavy atoms match +173: ok 673 # number of heavy atoms match +173: ok 674 # number of heavy atoms match +173: ok 675 # number of heavy atoms match +173: ok 676 # number of heavy atoms match +173: ok 677 # number of heavy atoms match +173: ok 678 # number of heavy atoms match +173: ok 679 # number of heavy atoms match +173: ok 680 # number of heavy atoms match +173: ok 681 # number of heavy atoms match +173: ok 682 # number of heavy atoms match +173: ok 683 # number of heavy atoms match +173: ok 684 # number of heavy atoms match +173: ok 685 # number of heavy atoms match +173: ok 686 # number of heavy atoms match +173: ok 687 # number of heavy atoms match +173: ok 688 # number of heavy atoms match +173: ok 689 # number of heavy atoms match +173: ok 690 # number of heavy atoms match +173: ok 691 # number of heavy atoms match +173: ok 692 # number of heavy atoms match +173: ok 693 # number of heavy atoms match +173: ok 694 # number of heavy atoms match +173: ok 695 # number of heavy atoms match +173: ok 696 # number of heavy atoms match +173: ok 697 # number of heavy atoms match +173: ok 698 # number of heavy atoms match +173: ok 699 # number of heavy atoms match +173: ok 700 # number of heavy atoms match +173: ok 701 # number of heavy atoms match +173: ok 702 # number of heavy atoms match +173: ok 703 # number of heavy atoms match +173: ok 704 # number of heavy atoms match +173: ok 705 # number of heavy atoms match +173: ok 706 # number of heavy atoms match +173: ok 707 # number of heavy atoms match +173: ok 708 # number of heavy atoms match +173: ok 709 # number of heavy atoms match +173: ok 710 # number of heavy atoms match +173: ok 711 # number of heavy atoms match +173: ok 712 # number of heavy atoms match +173: ok 713 # number of heavy atoms match +173: ok 714 # number of heavy atoms match +173: ok 715 # number of heavy atoms match +173: ok 716 # number of heavy atoms match +173: ok 717 # number of heavy atoms match +173: ok 718 # number of heavy atoms match +173: ok 719 # number of heavy atoms match +173: ok 720 # number of heavy atoms match +173: ok 721 # number of heavy atoms match +173: ok 722 # number of heavy atoms match +173: ok 723 # number of heavy atoms match +173: ok 724 # number of heavy atoms match +173: ok 725 # number of heavy atoms match +173: ok 726 # number of heavy atoms match +173: ok 727 # number of heavy atoms match +173: ok 728 # number of heavy atoms match +173: ok 729 # number of heavy atoms match +173: ok 730 # number of heavy atoms match +173: ok 731 # number of heavy atoms match +173: ok 732 # number of heavy atoms match +173: ok 733 # number of heavy atoms match +173: ok 734 # number of heavy atoms match +173: ok 735 # number of heavy atoms match +173: ok 736 # number of heavy atoms match +173: ok 737 # number of heavy atoms match +173: ok 738 # number of heavy atoms match +173: ok 739 # number of heavy atoms match +173: ok 740 # number of heavy atoms match +173: ok 741 # number of heavy atoms match +173: ok 742 # number of heavy atoms match +173: ok 743 # number of heavy atoms match +173: ok 744 # number of heavy atoms match +173: ok 745 # number of heavy atoms match +173: ok 746 # number of heavy atoms match +173: ok 747 # number of heavy atoms match +173: ok 748 # number of heavy atoms match +173: ok 749 # number of heavy atoms match +173: ok 750 # number of heavy atoms match +173: ok 751 # number of heavy atoms match +173: ok 752 # number of heavy atoms match +173: ok 753 # number of heavy atoms match +173: ok 754 # number of heavy atoms match +173: ok 755 # number of heavy atoms match +173: ok 756 # number of heavy atoms match +173: ok 757 # number of heavy atoms match +173: ok 758 # number of heavy atoms match +173: ok 759 # number of heavy atoms match +173: ok 760 # number of heavy atoms match +173: ok 761 # number of heavy atoms match +173: ok 762 # number of heavy atoms match +173: ok 763 # number of heavy atoms match +173: ok 764 # number of heavy atoms match +173: ok 765 # number of heavy atoms match +173: ok 766 # number of heavy atoms match +173: ok 767 # number of heavy atoms match +173: ok 768 # number of heavy atoms match +173: ok 769 # number of heavy atoms match +173: ok 770 # number of heavy atoms match +173: ok 771 # number of heavy atoms match +173: ok 772 # number of heavy atoms match +173: ok 773 # number of heavy atoms match +173: ok 774 # number of heavy atoms match +173: ok 775 # number of heavy atoms match +173: ok 776 # number of heavy atoms match +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf +192: +178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) +178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) +178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) +178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) +178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) +178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) +178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) +178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) +178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) +178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) +178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) +178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) +178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) +178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) +178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) +178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) +178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) +178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) +178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) +178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) +178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) +178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) +178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) +178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) +178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) +178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) +178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) +178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) +178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) +178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) +178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) +178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) +178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) +178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) +178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) +178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) +178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) +178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) +178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) +178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) +178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) +178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) +178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) +178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 188: ok 1470 # molecular exact mass after hydrogen addition 188: ok 1471 # molecular formula 188: ok 1472 # molecular weight @@ -25865,16 +23408,6 @@ 188: ok 1578 # molecular exact mass after hydrogen addition 188: ok 1579 # molecular formula 188: ok 1580 # molecular weight -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf 188: ok 1581 # molecular exact mass 188: ok 1582 # molecular hydrogen-added formula 188: ok 1583 # molecule + hydrogens weight @@ -25928,1087 +23461,887 @@ 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eg7_otd.sdf -174/229 Test #188: test_formula_1 ................... Passed 1.03 sec -test 189 - Start 189: test_internalcoord_1 - -189: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" -189: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -189: Environment variables: -189: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -189: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -189: Test timeout computed to be: 1500 -177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) -177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) -177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) -177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) -177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei1_d1n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei3_bpy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei6_d92.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2el9_hss.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2erz_hfs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2esm_m77.sdf -178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) -178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) -178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) -178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) -178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) -178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) -178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) -178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2est_2z5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etm_7py.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etr_y27.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2euf_lqq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evc_fc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evd_d10.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evm_fc2.sdf -189: # Unit tests for z-matrix conversion -189: 1..2 -189: ok 1 -189: ok 2 -175/229 Test #189: test_internalcoord_1 ............. Passed 0.10 sec -test 190 - Start 190: test_invalidsmarts_1 - -190: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" -190: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -190: Environment variables: -190: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -190: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -190: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evo_ct0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewb_zed.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewp_txf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewy_dbo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2exc_jnk.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) -177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) -177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) -177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) +177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) +177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) +177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) +177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) +177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) +177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) +177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) +177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) +177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) +177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) +177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) +177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) +177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) +177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) +177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) +177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) +177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) +177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) +177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) +177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) +177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) +177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) +177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) +177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) +177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) -177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) +177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) +177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) +177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) +177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) +177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) +177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) -177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) +177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) +177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) +177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) +177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) +177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) +177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ez8_tdl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ezt_tdm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f0y_3mn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f11_iem.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f12_htm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f13_dym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f17_pyi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f18_gb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1a_gb2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1b_gb3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1g_gnf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2c_ap9.sdf -190: # Testing invalid SMARTS parsing... -190: ok 1 -190: ok 2 -190: ok 3 -190: ok 4 -190: ok 5 -190: ok 6 -190: ok 7 -190: ok 8 -190: ok 9 -190: ok 10 -190: ok 11 -190: ok 12 -190: ok 13 -190: ok 14 -190: ok 15 -190: ok 16 -190: ok 17 -190: ok 18 -190: ok 19 -190: ok 20 # random data #1 -190: # read 104188 -190: ok 21 # random data #2 -190: # read 77768 -190: ok 22 # random data #3 -190: # read 100058 -190: 1..22 -176/229 Test #190: test_invalidsmarts_1 ............. Passed 0.10 sec -test 191 - Start 191: test_invalidsmiles_1 +177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) +177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf +177/229 Test #188: test_formula_1 ................... Passed 0.63 sec +test 193 + Start 193: test_logp_psa_1 -191: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" -191: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -191: Environment variables: -191: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -191: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -191: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2h_xtg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2k_tgg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f34_uba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f35_ubc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f38_15m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f3d_amp.sdf -178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) -178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) -178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) -178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) -178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) -178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) -178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) -178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4b_eha.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4j_vx6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6t_1c2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6v_sk2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6w_un3.sdf -185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) -185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) +193: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" +193: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +193: Environment variables: +193: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +193: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +193: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf +185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) +185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) +185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) +185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) +185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) -185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) -185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) -185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) +185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) +185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) +185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) +185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) +185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) +185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) -185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) -185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) -185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) +185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) +185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) +185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) +185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) +185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) +185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 16 # gradients -185: ok 17 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) -185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) -185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) -185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) +185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) +185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) +185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) +185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) +185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) +185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) +185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) +185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) +185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) +185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) +185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) +185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) +185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) +185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) -185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) -177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) -177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) -177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) -177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) -177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) -177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6z_un5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f70_un6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f71_un7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7e_2ea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7o_msn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7p_2sk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7q_aol.sdf -191: Usage: invalid-smiles -191: Tests Open Babel SMILES parsing - rejecting invalid patterns. -177/229 Test #191: test_invalidsmiles_1 ............. Passed 0.10 sec -test 192 - Start 192: test_iterators_1 - -192: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" -192: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -192: Environment variables: -192: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -192: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -192: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7r_sk3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7x_4ea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7z_6ea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f8i_205.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f92_ahd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f94_bfq.sdf -173: ok 999 # number of heavy atoms match -173: ok 1000 # number of heavy atoms match -173: ok 1001 # number of heavy atoms match -173: ok 1002 # number of heavy atoms match -173: ok 1003 # number of heavy atoms match -173: ok 1004 # number of heavy atoms match -173: ok 1005 # number of heavy atoms match -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f98_ngv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f99_akv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f9b_n1h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2faf_20s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fb8_215.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) -177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) +185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) +185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) +185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf +177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) +177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) +177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) +177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) -177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) +177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) +177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) +177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) +177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) -177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) +177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) +177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) +177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) +177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) +177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) -177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) +177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) +177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) +177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) +177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) +177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) +177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) -177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) +177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) +177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) +177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) +177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) +177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) +177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) -177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) -177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) -177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) +177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) +177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) +177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) +177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) +177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) +177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) -178/229 Test #173: test_cansmi_1 .................... Passed 4.69 sec -test 193 - Start 193: test_logp_psa_1 - -193: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" -193: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -193: Environment variables: -193: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -193: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -193: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fbr_44c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdc_flq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdu_d1g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdv_d2g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdw_d3g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdy_d4g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fg6_sn0.sdf -192: -185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) -185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) -185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) +177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) +177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) +177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) +177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf +185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) -185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) -185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) +185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) +185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) +185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) -185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) -185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) +185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) +185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) +185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) -185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) -185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) -185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) +185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) +185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) +185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) +185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) -185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) -185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) -185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) +185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) +185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) +185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) -185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) -185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) +185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) +185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) +185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) -185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) -185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) -185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fgi_pd1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fhy_a37.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fie_a74.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf -178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) -178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) -178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) -178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) -178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) +185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) +185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) +185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) +173: ok 777 # number of heavy atoms match +173: ok 778 # number of heavy atoms match +173: ok 779 # number of heavy atoms match +173: ok 780 # number of heavy atoms match +173: ok 781 # number of heavy atoms match +173: ok 782 # number of heavy atoms match +173: ok 783 # number of heavy atoms match +173: ok 784 # number of heavy atoms match +173: ok 785 # number of heavy atoms match +173: ok 786 # number of heavy atoms match +173: ok 787 # number of heavy atoms match +173: ok 788 # number of heavy atoms match +173: ok 789 # number of heavy atoms match +173: ok 790 # number of heavy atoms match +173: ok 791 # number of heavy atoms match +173: ok 792 # number of heavy atoms match +173: ok 793 # number of heavy atoms match +173: ok 794 # number of heavy atoms match +173: ok 795 # number of heavy atoms match +173: ok 796 # number of heavy atoms match +173: ok 797 # number of heavy atoms match +173: ok 798 # number of heavy atoms match +173: ok 799 # number of heavy atoms match +173: ok 800 # number of heavy atoms match +173: ok 801 # number of heavy atoms match +173: ok 802 # number of heavy atoms match +173: ok 803 # number of heavy atoms match +173: ok 804 # number of heavy atoms match +173: ok 805 # number of heavy atoms match +173: ok 806 # number of heavy atoms match +173: ok 807 # number of heavy atoms match +173: ok 808 # number of heavy atoms match +173: ok 809 # number of heavy atoms match +173: ok 810 # number of heavy atoms match +173: ok 811 # number of heavy atoms match +173: ok 812 # number of heavy atoms match +173: ok 813 # number of heavy atoms match +173: ok 814 # number of heavy atoms match +173: ok 815 # number of heavy atoms match +173: ok 816 # number of heavy atoms match +173: ok 817 # number of heavy atoms match +173: ok 818 # number of heavy atoms match +173: ok 819 # number of heavy atoms match +173: ok 820 # number of heavy atoms match +173: ok 821 # number of heavy atoms match +173: ok 822 # number of heavy atoms match +173: ok 823 # number of heavy atoms match +173: ok 824 # number of heavy atoms match +173: ok 825 # number of heavy atoms match +173: ok 826 # number of heavy atoms match +173: ok 827 # number of heavy atoms match +173: ok 828 # number of heavy atoms match +173: ok 829 # number of heavy atoms match +173: ok 830 # number of heavy atoms match +173: ok 831 # number of heavy atoms match +173: ok 832 # number of heavy atoms match +173: ok 833 # number of heavy atoms match +173: ok 834 # number of heavy atoms match +173: ok 835 # number of heavy atoms match +173: ok 836 # number of heavy atoms match +173: ok 837 # number of heavy atoms match +173: ok 838 # number of heavy atoms match +173: ok 839 # number of heavy atoms match +173: ok 840 # number of heavy atoms match +173: ok 841 # number of heavy atoms match +173: ok 842 # number of heavy atoms match +173: ok 843 # number of heavy atoms match +173: ok 844 # number of heavy atoms match +173: ok 845 # number of heavy atoms match +173: ok 846 # number of heavy atoms match +173: ok 847 # number of heavy atoms match +173: ok 848 # number of heavy atoms match +173: ok 849 # number of heavy atoms match +173: ok 850 # number of heavy atoms match +173: ok 851 # number of heavy atoms match +173: ok 852 # number of heavy atoms match +173: ok 853 # number of heavy atoms match +173: ok 854 # number of heavy atoms match +173: ok 855 # number of heavy atoms match +173: ok 856 # number of heavy atoms match +173: ok 857 # number of heavy atoms match +173: ok 858 # number of heavy atoms match +173: ok 859 # number of heavy atoms match +173: ok 860 # number of heavy atoms match +173: ok 861 # number of heavy atoms match +173: ok 862 # number of heavy atoms match +173: ok 863 # number of heavy atoms match +173: ok 864 # number of heavy atoms match +173: ok 865 # number of heavy atoms match +173: ok 866 # number of heavy atoms match +173: ok 867 # number of heavy atoms match +173: ok 868 # number of heavy atoms match +173: ok 869 # number of heavy atoms match +173: ok 870 # number of heavy atoms match +173: ok 871 # number of heavy atoms match +173: ok 872 # number of heavy atoms match +173: ok 873 # number of heavy atoms match +173: ok 874 # number of heavy atoms match +173: ok 875 # number of heavy atoms match +173: ok 876 # number of heavy atoms match +173: ok 877 # number of heavy atoms match +173: ok 878 # number of heavy atoms match +173: ok 879 # number of heavy atoms match +173: ok 880 # number of heavy atoms match +173: ok 881 # number of heavy atoms match +173: ok 882 # number of heavy atoms match +173: ok 883 # number of heavy atoms match +173: ok 884 # number of heavy atoms match +173: ok 885 # number of heavy atoms match +173: ok 886 # number of heavy atoms match +173: ok 887 # number of heavy atoms match +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf +178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) +178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) +178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) +178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) +178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) +178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) +178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) +178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) +178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) +178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) +178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) +178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) +178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) +178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) +178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) +178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) +178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) +178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) +178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) +178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) +178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) +178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) +178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) +178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) +178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) +178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) +178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) +178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) +178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) +178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) +178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) -178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) +178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) +178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) +178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) +178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) -178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) +178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) +178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) +178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) +178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) -178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) -177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) -177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf +177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) -177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) +177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) +177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) +177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) +177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) +177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) +177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) -177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) +177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) +177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) +177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) +177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) +177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) -177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) +177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) +177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) +177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) +177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) +177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) +177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) -177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) +177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) +177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) +177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) +177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) +177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) +177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf -185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) +177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) +177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) +177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) +177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) +177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) +177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) +177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) +177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) +177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) +177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) +177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) +177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) +177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) +177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) -185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) -185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) -185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) +185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) +185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) +185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) -185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) -185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) +185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) +185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) +185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) -185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) -185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) +185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) +185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) +185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) -185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) -185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) -185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) +185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) +185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) +185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) -185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) -185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) +185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) +185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) +185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) -185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) +185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) +185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) +185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) +185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpy_ilf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpz_270.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fq6_p3f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqi_ilh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqo_hyi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqt_h1d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fr5_tyu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fsz_oht.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fu9_mp2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fut_h1s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv5_541.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv9_002.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvc_888.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvd_lia.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fwy_h64.sdf -177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) -177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) -177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) -177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) -177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) -177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: ok 18 # gradients -177: ok 19 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxe_dr7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf -177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) -177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) -177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) -177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) -177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) -177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) -177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) -177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) -177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) -177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) -177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) -177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) -177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) -177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) -177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) -177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) -177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) -177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) -177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) -177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) -177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) -177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) -177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) -177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) -177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) -177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) -177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) -177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) -177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) -177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) -177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) -177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) -177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzc_eop.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzg_eob.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzi_dh3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf -185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) -185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) -185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) +185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf +185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) +185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) -185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) -185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) +185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) +185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) +185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) -185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) -185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) -185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) +185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) +185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) +185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) +185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) -185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) -185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) -185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) +185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) +185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) +185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) -185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) -185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) -185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: ok 14 # gradients +185: ok 15 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) +185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) +185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) +185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) +185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) +185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) +185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) +185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) +185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) +185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) +185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) +185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) -178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) +185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf +185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) +185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) +185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) +185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) +185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) +185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) +185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) +185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) +185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) +185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) +185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) +185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) +185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) +185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) +185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) +185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) +185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) +185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) +185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) +185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) +185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) +185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) +185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) +185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) +185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) +185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) +185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) +185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) +185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) +185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) +185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) +185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) +173: ok 888 # number of heavy atoms match +173: ok 889 # number of heavy atoms match +173: ok 890 # number of heavy atoms match +173: ok 891 # number of heavy atoms match +173: ok 892 # number of heavy atoms match +173: ok 893 # number of heavy atoms match +173: ok 894 # number of heavy atoms match +173: ok 895 # number of heavy atoms match +173: ok 896 # number of heavy atoms match +173: ok 897 # number of heavy atoms match +173: ok 898 # number of heavy atoms match +173: ok 899 # number of heavy atoms match +173: ok 900 # number of heavy atoms match +173: ok 901 # number of heavy atoms match +173: ok 902 # number of heavy atoms match +173: ok 903 # number of heavy atoms match +173: ok 904 # number of heavy atoms match +173: ok 905 # number of heavy atoms match +173: ok 906 # number of heavy atoms match +173: ok 907 # number of heavy atoms match +173: ok 908 # number of heavy atoms match +173: ok 909 # number of heavy atoms match +173: ok 910 # number of heavy atoms match +173: ok 911 # number of heavy atoms match +173: ok 912 # number of heavy atoms match +173: ok 913 # number of heavy atoms match +173: ok 914 # number of heavy atoms match +173: ok 915 # number of heavy atoms match +173: ok 916 # number of heavy atoms match +173: ok 917 # number of heavy atoms match +173: ok 918 # number of heavy atoms match +173: ok 919 # number of heavy atoms match +173: ok 920 # number of heavy atoms match +173: ok 921 # number of heavy atoms match +173: ok 922 # number of heavy atoms match +173: ok 923 # number of heavy atoms match +173: ok 924 # number of heavy atoms match +173: ok 925 # number of heavy atoms match +173: ok 926 # number of heavy atoms match +173: ok 927 # number of heavy atoms match +173: ok 928 # number of heavy atoms match +173: ok 929 # number of heavy atoms match +173: ok 930 # number of heavy atoms match +173: ok 931 # number of heavy atoms match +173: ok 932 # number of heavy atoms match +173: ok 933 # number of heavy atoms match +173: ok 934 # number of heavy atoms match +173: ok 935 # number of heavy atoms match +173: ok 936 # number of heavy atoms match +173: ok 937 # number of heavy atoms match +173: ok 938 # number of heavy atoms match +173: ok 939 # number of heavy atoms match +173: ok 940 # number of heavy atoms match +173: ok 941 # number of heavy atoms match +173: ok 942 # number of heavy atoms match +173: ok 943 # number of heavy atoms match +173: ok 944 # number of heavy atoms match +173: ok 945 # number of heavy atoms match +173: ok 946 # number of heavy atoms match +173: ok 947 # number of heavy atoms match +173: ok 948 # number of heavy atoms match +173: ok 949 # number of heavy atoms match +173: ok 950 # number of heavy atoms match +173: ok 951 # number of heavy atoms match +173: ok 952 # number of heavy atoms match +173: ok 953 # number of heavy atoms match +173: ok 954 # number of heavy atoms match +173: ok 955 # number of heavy atoms match +173: ok 956 # number of heavy atoms match +173: ok 957 # number of heavy atoms match +173: ok 958 # number of heavy atoms match +173: ok 959 # number of heavy atoms match +173: ok 960 # number of heavy atoms match +173: ok 961 # number of heavy atoms match +173: ok 962 # number of heavy atoms match +173: ok 963 # number of heavy atoms match +173: ok 964 # number of heavy atoms match +173: ok 965 # number of heavy atoms match +173: ok 966 # number of heavy atoms match +173: ok 967 # number of heavy atoms match +173: ok 968 # number of heavy atoms match +173: ok 969 # number of heavy atoms match +173: ok 970 # number of heavy atoms match +173: ok 971 # number of heavy atoms match +173: ok 972 # number of heavy atoms match +173: ok 973 # number of heavy atoms match +173: ok 974 # number of heavy atoms match +173: ok 975 # number of heavy atoms match +173: ok 976 # number of heavy atoms match +173: ok 977 # number of heavy atoms match +173: ok 978 # number of heavy atoms match +173: ok 979 # number of heavy atoms match +173: ok 980 # number of heavy atoms match +173: ok 981 # number of heavy atoms match +173: ok 982 # number of heavy atoms match +173: ok 983 # number of heavy atoms match +173: ok 984 # number of heavy atoms match +173: ok 985 # number of heavy atoms match +173: ok 986 # number of heavy atoms match +173: ok 987 # number of heavy atoms match +173: ok 988 # number of heavy atoms match +173: ok 989 # number of heavy atoms match +173: ok 990 # number of heavy atoms match +173: ok 991 # number of heavy atoms match +173: ok 992 # number of heavy atoms match +173: ok 993 # number of heavy atoms match +173: ok 994 # number of heavy atoms match +173: ok 995 # number of heavy atoms match +173: ok 996 # number of heavy atoms match +173: ok 997 # number of heavy atoms match +173: ok 998 # number of heavy atoms match +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf +177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) +177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) +177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) +177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) +177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) +177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) +177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) +177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) +177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) +177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) +177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) +177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) +177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) +177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) +177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) +177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) +177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) +177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) +177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) +177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) +177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) +177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) +177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) +177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) +177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) +177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) +177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) +177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) +177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) +177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) +177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) +177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) +177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) +177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) +177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) +177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) +177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) +177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) +177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) +177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) +177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) +178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) +178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) +178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) +178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) +178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) -178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) +178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) +178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) +178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) +178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) +178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) -178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) +178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) +178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) +178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) +178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) -178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) +178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) +178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) +178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) +178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) -178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) +178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) +178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) +178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) +178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) +178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) -178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) +178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) +178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) +178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) +178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) -178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) +178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) +178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) +178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) +178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) -177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) -177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) -177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) -177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) -177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) -177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) -177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) -177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) -177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) -177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) -177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) -177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) -177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) -177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) -177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) -177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) -177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) -177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) -177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) -177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) -177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) -177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) -177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) -177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) -177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) -177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) -177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) -177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) -177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) -177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) -177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) -177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) -177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) -177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) -177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) -177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) -177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) -177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) -177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) -177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) -177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) -177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) -177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) -177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) -177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) -177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) -177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) -177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) -177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) -177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) -177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) -177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) -177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) -177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) -177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) -177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) -177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) -177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf -185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) -185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) +178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) +178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) +185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) +185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) -185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) -185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) -185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) +185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) +185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) +185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) +185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) +185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) -185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) -185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) -185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) +185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) +185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) +185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) +185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) +185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) -185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) -185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) +185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) +185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) +185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) +185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) +185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) -185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) -185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) +185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) +185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) +185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) +185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) +185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) -185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) +185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) +185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) +185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) +185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) +185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) +185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) -185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) -185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) -185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf -193: # Unit tests for OBLogP and OBPSA -193: 1..7 -193: ok 1 -193: ok 2 # 1.4008 -193: ok 3 # 29.46 -193: ok 4 # 2.5815 -193: ok 5 # 0 -193: ok 6 # 2.0264 -193: ok 7 # 29.1 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf -179/229 Test #193: test_logp_psa_1 .................. Passed 0.57 sec -test 194 - Start 194: test_math_1 - -194: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" -194: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -194: Environment variables: -194: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -194: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -194: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf +185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) +185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) +185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) +185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) +185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) +185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) +185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) +185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) +185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) +185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) +185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) +185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) +185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) +185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) +185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) +185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) +185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) +185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) +185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) +185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) +185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) +185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) +185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) +185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) +185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) +185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) +185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) +185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) +185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) +185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) +185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf 192: # Testing iterators... 192: ok 1 192: ok 2 @@ -27607,214 +24940,1055 @@ 192: ok 595 192: ok 596 192: ok 597 -178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) -178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) -178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) -178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) -178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) -178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) -178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) -178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) -178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) -177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) -177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) -177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) -177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) -177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) -177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) -177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) -177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) -177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) -177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) -177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) -177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) -177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) -177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) -177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf +177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) +177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) +177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) +177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) +177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) +177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) +177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) +177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) +177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) +177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) +177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) +177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) +177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) +177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) +177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) +177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) +177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) +177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) +177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) +177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) +177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) +177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) +177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) +177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) +177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) +177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) +177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) +177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) +177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) +177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) -177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) -177: ok 20 # gradients -177: ok 21 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) -177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) -177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) -177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) +177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) +177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) +177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) +177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) +177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) +177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) -177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) -177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) -177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf -194: # math: repeating each test 1000 times -194: # Testing MMFF94 Force Field... -194: # math: entering testBasics_vector3 -194: ok 1 -194: ok 2 -194: ok 3 -194: ok 4 -194: ok 5 -194: ok 6 -194: ok 7 -194: ok 8 -194: ok 9 -194: ok 10 -194: ok 11 -194: ok 12 -194: ok 13 -194: ok 14 -194: ok 15 -194: ok 16 -194: ok 17 -194: ok 18 -194: ok 19 -194: ok 20 -194: ok 21 -194: ok 22 -194: ok 23 -194: ok 24 -194: ok 25 -194: ok 26 -194: ok 27 -194: ok 28 -194: ok 29 -194: ok 30 -194: ok 31 -194: ok 32 -194: ok 33 -194: ok 34 -194: ok 35 -194: ok 36 -194: ok 37 -194: ok 38 -194: ok 39 -194: ok 40 -194: ok 41 -194: ok 42 -194: ok 43 -194: ok 44 -194: ok 45 -194: ok 46 -194: ok 47 -194: ok 48 -194: ok 49 -194: ok 50 -194: ok 51 -194: ok 52 -194: ok 53 -194: ok 54 -194: ok 55 -194: ok 56 -194: ok 57 -194: ok 58 -194: ok 59 -194: ok 60 -194: ok 61 -194: ok 62 -194: ok 63 -194: ok 64 -194: ok 65 -194: ok 66 -194: ok 67 -194: ok 68 -194: ok 69 -194: ok 70 -194: ok 71 -194: ok 72 -194: ok 73 -194: ok 74 -194: ok 75 -194: ok 76 -194: ok 77 -194: ok 78 -194: ok 79 -194: ok 80 -194: ok 81 -194: ok 82 -194: ok 83 -194: ok 84 -194: ok 85 -194: ok 86 -194: ok 87 -194: ok 88 -194: ok 89 -194: ok 90 -194: ok 91 -194: ok 92 -194: ok 93 -194: ok 94 -194: ok 95 -194: ok 96 -194: ok 97 -194: ok 98 -194: ok 99 -194: ok 100 -194: ok 101 +177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) +177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) +177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) +177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) +177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) +177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf +192: ok 598 +192: ok 599 +192: ok 600 +192: ok 601 +192: ok 602 +192: ok 603 +192: ok 604 +192: ok 605 +192: ok 606 +192: ok 607 +192: ok 608 +192: ok 609 +192: ok 610 +192: ok 611 +192: ok 612 +192: ok 613 +192: ok 614 +192: ok 615 +192: ok 616 +192: ok 617 +192: ok 618 +192: ok 619 +192: ok 620 +192: ok 621 +192: ok 622 +192: ok 623 +192: ok 624 +192: ok 625 +192: ok 626 +192: ok 627 +192: ok 628 +192: ok 629 +192: ok 630 +192: ok 631 +192: ok 632 +192: ok 633 +192: ok 634 +192: ok 635 +192: ok 636 +192: ok 637 +192: ok 638 +192: ok 639 +192: ok 640 +192: ok 641 +192: ok 642 +192: ok 643 +192: ok 644 +192: ok 645 +192: ok 646 +192: ok 647 +192: ok 648 +192: ok 649 +192: ok 650 +192: ok 651 +192: ok 652 +192: ok 653 +192: ok 654 +192: ok 655 +192: ok 656 +192: ok 657 +192: ok 658 +192: ok 659 +192: ok 660 +192: ok 661 +192: ok 662 +192: ok 663 +192: ok 664 +192: ok 665 +192: ok 666 +192: ok 667 +192: ok 668 +192: ok 669 +192: ok 670 +192: ok 671 +192: ok 672 +192: ok 673 +192: ok 674 +192: ok 675 +192: ok 676 +192: ok 677 +192: ok 678 +192: ok 679 +192: ok 680 +192: ok 681 +192: ok 682 +192: ok 683 +192: ok 684 +192: ok 685 +192: ok 686 +192: ok 687 +192: ok 688 +192: ok 689 +192: ok 690 +192: ok 691 +192: ok 692 +192: ok 693 +192: ok 694 +192: ok 695 +192: ok 696 +192: ok 697 +192: ok 698 +192: ok 699 +192: ok 700 +192: ok 701 +192: ok 702 +192: ok 703 +192: ok 704 +192: ok 705 +192: ok 706 +192: ok 707 +192: ok 708 +192: ok 709 +192: ok 710 +192: ok 711 +192: ok 712 +192: ok 713 +192: ok 714 +192: ok 715 +192: ok 716 +192: ok 717 +192: ok 718 +192: ok 719 +192: ok 720 +192: ok 721 +192: ok 722 +192: ok 723 +192: ok 724 +192: ok 725 +192: ok 726 +192: ok 727 +192: ok 728 +192: ok 729 +192: ok 730 +192: ok 731 +192: ok 732 +192: ok 733 +192: ok 734 +192: ok 735 +192: ok 736 +192: ok 737 +192: ok 738 +192: ok 739 +192: ok 740 +192: ok 741 +192: ok 742 +192: ok 743 +192: ok 744 +192: ok 745 +192: ok 746 +192: ok 747 +192: ok 748 +192: ok 749 +192: ok 750 +192: ok 751 +192: ok 752 +192: ok 753 +192: ok 754 +192: ok 755 +192: ok 756 +192: ok 757 +192: ok 758 +192: ok 759 +192: ok 760 +192: ok 761 +192: ok 762 +192: ok 763 +192: ok 764 +192: ok 765 +192: ok 766 +192: ok 767 +192: ok 768 +192: ok 769 +192: ok 770 +192: ok 771 +192: ok 772 +192: ok 773 +192: ok 774 +192: ok 775 +192: ok 776 +192: ok 777 +192: ok 778 +192: ok 779 +192: ok 780 +192: ok 781 +192: ok 782 +192: ok 783 +192: ok 784 +192: ok 785 +192: ok 786 +192: ok 787 +192: ok 788 +192: ok 789 +192: ok 790 +192: ok 791 +192: ok 792 +192: ok 793 +192: ok 794 +192: ok 795 +192: ok 796 +192: ok 797 +192: ok 798 +192: ok 799 +192: ok 800 +192: ok 801 +192: ok 802 +192: ok 803 +192: ok 804 +192: ok 805 +192: ok 806 +192: ok 807 +192: ok 808 +192: ok 809 +192: ok 810 +192: ok 811 +192: ok 812 +192: ok 813 +192: ok 814 +192: ok 815 +192: ok 816 +192: ok 817 +192: ok 818 +192: ok 819 +192: ok 820 +192: ok 821 +192: ok 822 +192: ok 823 +192: ok 824 +192: ok 825 +192: ok 826 +192: ok 827 +192: ok 828 +192: ok 829 +192: ok 830 +192: ok 831 +192: ok 832 +192: ok 833 +192: ok 834 +192: ok 835 +192: ok 836 +192: ok 837 +192: ok 838 +192: ok 839 +192: ok 840 +192: ok 841 +192: ok 842 +192: ok 843 +192: ok 844 +192: ok 845 +192: ok 846 +192: ok 847 +192: ok 848 +192: ok 849 +192: ok 850 +192: ok 851 +192: ok 852 +192: ok 853 +192: ok 854 +192: ok 855 +192: ok 856 +192: ok 857 +192: ok 858 +192: ok 859 +192: ok 860 +192: ok 861 +192: ok 862 +192: ok 863 +192: ok 864 +192: ok 865 +192: ok 866 +192: ok 867 +192: ok 868 +192: ok 869 +192: ok 870 +192: ok 871 +192: ok 872 +192: ok 873 +192: ok 874 +192: ok 875 +192: ok 876 +192: ok 877 +192: ok 878 +192: ok 879 +192: ok 880 +192: ok 881 +192: ok 882 +192: ok 883 +192: ok 884 +192: ok 885 +192: ok 886 +192: ok 887 +192: ok 888 +192: ok 889 +192: ok 890 +192: ok 891 +192: ok 892 +192: ok 893 +192: ok 894 +192: ok 895 +192: ok 896 +192: ok 897 +192: ok 898 +192: ok 899 +192: ok 900 +192: ok 901 +192: ok 902 +192: ok 903 +192: ok 904 +192: ok 905 +192: ok 906 +192: ok 907 +192: ok 908 +192: ok 909 +192: ok 910 +192: ok 911 +192: ok 912 +192: ok 913 +192: ok 914 +192: ok 915 +192: ok 916 +192: ok 917 +192: ok 918 +192: ok 919 +192: ok 920 +192: ok 921 +192: ok 922 +192: ok 923 +192: ok 924 +192: ok 925 +192: ok 926 +192: ok 927 +192: ok 928 +192: ok 929 +192: ok 930 +192: ok 931 +192: ok 932 +192: ok 933 +192: ok 934 +192: ok 935 +192: ok 936 +192: ok 937 +192: ok 938 +192: ok 939 +192: ok 940 +192: ok 941 +192: ok 942 +192: ok 943 +192: ok 944 +192: ok 945 +192: ok 946 +192: ok 947 +192: ok 948 +192: ok 949 +192: ok 950 +192: ok 951 +192: ok 952 +192: ok 953 +192: ok 954 +192: ok 955 +192: ok 956 +192: ok 957 +192: ok 958 +192: ok 959 +192: ok 960 +192: ok 961 +192: ok 962 +192: ok 963 +192: ok 964 +192: ok 965 +192: ok 966 +192: ok 967 +192: ok 968 +192: ok 969 +192: ok 970 +192: ok 971 +192: ok 972 +192: ok 973 +192: ok 974 +192: ok 975 +192: ok 976 +192: ok 977 +192: ok 978 +192: ok 979 +192: ok 980 +192: ok 981 +192: ok 982 +192: ok 983 +192: ok 984 +192: ok 985 +192: ok 986 +192: ok 987 +192: ok 988 +192: ok 989 +192: ok 990 +192: ok 991 +192: ok 992 +192: ok 993 +192: ok 994 +192: ok 995 +192: ok 996 +192: ok 997 +192: ok 998 +192: ok 999 +192: ok 1000 +192: ok 1001 +192: ok 1002 +192: ok 1003 +192: ok 1004 +192: ok 1005 +192: ok 1006 +192: ok 1007 +192: ok 1008 +192: ok 1009 +192: ok 1010 +192: ok 1011 +192: ok 1012 +192: ok 1013 +192: ok 1014 +192: ok 1015 +192: ok 1016 +192: ok 1017 +192: ok 1018 +192: ok 1019 +192: ok 1020 +192: ok 1021 +192: ok 1022 +192: ok 1023 +192: ok 1024 +192: ok 1025 +192: ok 1026 +192: ok 1027 +192: ok 1028 +192: ok 1029 +192: ok 1030 +192: ok 1031 +192: ok 1032 +192: ok 1033 +192: ok 1034 +192: ok 1035 +192: ok 1036 +192: ok 1037 +192: ok 1038 +192: ok 1039 +192: ok 1040 +192: ok 1041 +192: ok 1042 +192: ok 1043 +192: ok 1044 +192: ok 1045 +192: ok 1046 +192: ok 1047 +192: ok 1048 +192: ok 1049 +192: ok 1050 +192: ok 1051 +192: ok 1052 +192: ok 1053 +192: ok 1054 +192: ok 1055 +192: ok 1056 +192: ok 1057 +192: ok 1058 +192: ok 1059 +192: ok 1060 +192: ok 1061 +192: ok 1062 +192: ok 1063 +192: ok 1064 +192: ok 1065 +192: ok 1066 +192: ok 1067 +192: ok 1068 +192: ok 1069 +192: ok 1070 +192: ok 1071 +192: ok 1072 +192: ok 1073 +192: ok 1074 +192: ok 1075 +192: ok 1076 +192: ok 1077 +192: ok 1078 +192: ok 1079 +192: ok 1080 +192: ok 1081 +192: ok 1082 +192: ok 1083 +192: ok 1084 +192: ok 1085 +192: ok 1086 +192: ok 1087 +192: ok 1088 +192: ok 1089 +192: ok 1090 +192: ok 1091 +192: ok 1092 +192: ok 1093 +192: ok 1094 +192: ok 1095 +192: ok 1096 +192: ok 1097 +192: ok 1098 +192: ok 1099 +192: ok 1100 +192: ok 1101 +192: ok 1102 +192: ok 1103 +192: ok 1104 +192: ok 1105 +192: ok 1106 +192: ok 1107 +192: ok 1108 +192: ok 1109 +192: ok 1110 +192: ok 1111 +192: ok 1112 +192: ok 1113 +192: ok 1114 +192: ok 1115 +192: ok 1116 +192: ok 1117 +192: ok 1118 +192: ok 1119 +192: ok 1120 +192: ok 1121 +192: ok 1122 +192: ok 1123 +192: ok 1124 +192: ok 1125 +192: ok 1126 +192: ok 1127 +192: ok 1128 +192: ok 1129 +192: ok 1130 +192: ok 1131 +192: ok 1132 +192: ok 1133 +192: ok 1134 +192: ok 1135 +192: ok 1136 +192: ok 1137 +192: ok 1138 +192: ok 1139 +192: ok 1140 +192: ok 1141 +192: ok 1142 +192: ok 1143 +192: ok 1144 +192: ok 1145 +192: ok 1146 +192: ok 1147 +192: ok 1148 +192: ok 1149 +192: ok 1150 +192: ok 1151 +192: ok 1152 +192: ok 1153 +192: ok 1154 +192: ok 1155 +192: ok 1156 +192: ok 1157 +192: ok 1158 +192: ok 1159 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf +192: ok 1160 +192: ok 1161 +192: ok 1162 +192: ok 1163 +192: ok 1164 +192: ok 1165 +192: ok 1166 +192: ok 1167 +192: ok 1168 +192: ok 1169 +192: ok 1170 +192: ok 1171 +192: ok 1172 +192: ok 1173 +192: ok 1174 +192: ok 1175 +192: ok 1176 +192: ok 1177 +192: ok 1178 +192: ok 1179 +192: ok 1180 +192: ok 1181 +192: ok 1182 +192: ok 1183 +192: ok 1184 +192: ok 1185 +192: ok 1186 +192: ok 1187 +192: ok 1188 +192: ok 1189 +192: ok 1190 +192: ok 1191 +192: ok 1192 +192: ok 1193 +192: ok 1194 +192: ok 1195 +192: ok 1196 +192: ok 1197 +192: ok 1198 +192: ok 1199 +192: ok 1200 +192: ok 1201 +192: ok 1202 +192: ok 1203 +192: ok 1204 +192: ok 1205 +192: ok 1206 +192: ok 1207 +192: ok 1208 +192: ok 1209 +192: ok 1210 +192: ok 1211 +192: ok 1212 +192: ok 1213 +192: ok 1214 +192: ok 1215 +192: ok 1216 +192: ok 1217 +192: ok 1218 +192: ok 1219 +192: ok 1220 +192: ok 1221 +192: ok 1222 +192: ok 1223 +192: ok 1224 +192: ok 1225 +192: ok 1226 +192: ok 1227 +192: ok 1228 +192: ok 1229 +192: ok 1230 +192: ok 1231 +192: ok 1232 +192: ok 1233 +192: ok 1234 +192: ok 1235 +192: ok 1236 +192: ok 1237 +192: ok 1238 +192: ok 1239 +192: ok 1240 +192: ok 1241 +192: ok 1242 +192: ok 1243 +192: ok 1244 +192: ok 1245 +192: ok 1246 +192: ok 1247 +192: ok 1248 +192: ok 1249 +192: ok 1250 +192: ok 1251 +192: ok 1252 +192: ok 1253 +192: ok 1254 +192: ok 1255 +192: ok 1256 +192: ok 1257 +192: ok 1258 +192: ok 1259 +192: ok 1260 +192: ok 1261 +192: ok 1262 +192: ok 1263 +192: ok 1264 +192: ok 1265 +192: ok 1266 +192: ok 1267 +192: ok 1268 +192: ok 1269 +192: ok 1270 +192: ok 1271 +192: ok 1272 +192: ok 1273 +192: ok 1274 +192: ok 1275 +192: ok 1276 +192: ok 1277 +192: ok 1278 +192: ok 1279 +192: ok 1280 +192: ok 1281 +192: ok 1282 +192: ok 1283 +192: ok 1284 +192: ok 1285 +192: ok 1286 +192: ok 1287 +192: ok 1288 +192: ok 1289 +192: ok 1290 +192: ok 1291 +192: ok 1292 +192: ok 1293 +192: ok 1294 +192: ok 1295 +192: ok 1296 +192: ok 1297 +192: ok 1298 +192: ok 1299 +192: ok 1300 +192: ok 1301 +192: ok 1302 +192: ok 1303 +192: ok 1304 +192: ok 1305 +192: ok 1306 +192: ok 1307 +192: ok 1308 +192: ok 1309 +192: ok 1310 +192: ok 1311 +192: ok 1312 +192: ok 1313 +192: ok 1314 +192: ok 1315 +192: ok 1316 +192: ok 1317 +192: ok 1318 +192: ok 1319 +192: ok 1320 +192: ok 1321 +192: ok 1322 +192: ok 1323 +192: ok 1324 +192: ok 1325 +192: ok 1326 +192: ok 1327 +192: ok 1328 +192: ok 1329 +192: ok 1330 +192: ok 1331 +192: ok 1332 +192: ok 1333 +192: ok 1334 +192: ok 1335 +192: ok 1336 +192: ok 1337 +192: ok 1338 +192: ok 1339 +192: ok 1340 +192: ok 1341 +192: ok 1342 +192: 1..1342 +193: # Unit tests for OBLogP and OBPSA +193: 1..7 +193: ok 1 +193: ok 2 # 1.4008 +193: ok 3 # 29.46 +193: ok 4 # 2.5815 +193: ok 5 # 0 +193: ok 6 # 2.0264 +193: ok 7 # 29.1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) +177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) +177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) +177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) +177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) +177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) +177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) +177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) +177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) +177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) +177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) +177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) +177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) +177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) +177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) +177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) +177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) +177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) +177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) +177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) +177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) +177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) +177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) +177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) +177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) +177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) +177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) +177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) +177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) +177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) +177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) +177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) +178/229 Test #192: test_iterators_1 ................. Passed 0.60 sec +test 194 + Start 194: test_math_1 + +194: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" +194: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +194: Environment variables: +194: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +194: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +194: Test timeout computed to be: 1500 +178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) +178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) +178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) +178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) +178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) +178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) +178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) +178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) +178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) +178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) +178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) +178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) +178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) +178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) +178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) +178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) +178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) +178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) +178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) +178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) +178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) +178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) +178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) +178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) +178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) +178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) +178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) +178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) +178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) +178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) +178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf +179/229 Test #193: test_logp_psa_1 .................. Passed 0.52 sec +test 195 + Start 195: test_math_2 + +195: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" +195: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +195: Environment variables: +195: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +195: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +195: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf +194: # math: repeating each test 1000 times +194: # Testing MMFF94 Force Field... +194: # math: entering testBasics_vector3 +194: ok 1 +194: ok 2 +194: ok 3 +194: ok 4 +194: ok 5 +194: ok 6 +194: ok 7 +194: ok 8 +194: ok 9 +194: ok 10 +194: ok 11 +194: ok 12 +194: ok 13 +194: ok 14 +194: ok 15 +194: ok 16 +194: ok 17 +194: ok 18 +194: ok 19 +194: ok 20 +194: ok 21 +194: ok 22 +194: ok 23 +194: ok 24 +194: ok 25 +194: ok 26 +194: ok 27 +194: ok 28 +194: ok 29 +194: ok 30 +194: ok 31 +194: ok 32 +194: ok 33 +194: ok 34 +194: ok 35 +194: ok 36 +194: ok 37 +194: ok 38 +194: ok 39 +194: ok 40 +194: ok 41 +194: ok 42 +194: ok 43 +194: ok 44 +194: ok 45 +194: ok 46 +194: ok 47 +194: ok 48 +194: ok 49 +194: ok 50 +194: ok 51 +194: ok 52 +194: ok 53 +194: ok 54 +194: ok 55 +194: ok 56 +194: ok 57 +194: ok 58 +194: ok 59 +194: ok 60 +194: ok 61 +194: ok 62 +194: ok 63 +194: ok 64 +194: ok 65 +194: ok 66 +194: ok 67 +194: ok 68 +194: ok 69 +194: ok 70 +194: ok 71 +194: ok 72 +194: ok 73 +194: ok 74 +194: ok 75 +194: ok 76 +194: ok 77 +194: ok 78 +194: ok 79 +194: ok 80 +194: ok 81 +194: ok 82 +194: ok 83 +194: ok 84 +194: ok 85 +194: ok 86 +194: ok 87 +194: ok 88 +194: ok 89 +194: ok 90 +194: ok 91 +194: ok 92 +194: ok 93 +194: ok 94 +194: ok 95 +194: ok 96 +194: ok 97 +194: ok 98 +194: ok 99 +194: ok 100 +194: ok 101 194: ok 102 194: ok 103 194: ok 104 @@ -31948,6 +30122,15 @@ 194: ok 4232 194: ok 4233 194: ok 4234 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf 194: ok 4235 194: ok 4236 194: ok 4237 @@ -35532,22 +33715,6 @@ 194: ok 7816 194: ok 7817 194: ok 7818 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf 194: ok 7819 194: ok 7820 194: ok 7821 @@ -42732,977 +40899,6 @@ 194: ok 15000 194: # math: passed testBasics_vector3 194: # math: entering testBasics_matrix3x3 -185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) -185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) -185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) -185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) -185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) -185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) -185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) -185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) -185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) -185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) -185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) -185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) -185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) -185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) -185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) -185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) -185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) -185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) -185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) -185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) -185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) -185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) -185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) -185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) -185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) -185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) -185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) -185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) -185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) -185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) -185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) -185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) -185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) -185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) -185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) -185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) -185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) -185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -192: ok 598 -192: ok 599 -192: ok 600 -192: ok 601 -192: ok 602 -192: ok 603 -192: ok 604 -192: ok 605 -192: ok 606 -192: ok 607 -192: ok 608 -192: ok 609 -192: ok 610 -192: ok 611 -192: ok 612 -192: ok 613 -192: ok 614 -192: ok 615 -192: ok 616 -192: ok 617 -192: ok 618 -192: ok 619 -192: ok 620 -192: ok 621 -192: ok 622 -192: ok 623 -192: ok 624 -192: ok 625 -192: ok 626 -192: ok 627 -192: ok 628 -192: ok 629 -192: ok 630 -192: ok 631 -192: ok 632 -192: ok 633 -192: ok 634 -192: ok 635 -192: ok 636 -192: ok 637 -192: ok 638 -192: ok 639 -192: ok 640 -192: ok 641 -192: ok 642 -192: ok 643 -192: ok 644 -192: ok 645 -192: ok 646 -192: ok 647 -192: ok 648 -192: ok 649 -192: ok 650 -192: ok 651 -192: ok 652 -192: ok 653 -192: ok 654 -192: ok 655 -192: ok 656 -192: ok 657 -192: ok 658 -192: ok 659 -192: ok 660 -192: ok 661 -192: ok 662 -192: ok 663 -192: ok 664 -192: ok 665 -192: ok 666 -192: ok 667 -192: ok 668 -192: ok 669 -192: ok 670 -192: ok 671 -192: ok 672 -192: ok 673 -192: ok 674 -192: ok 675 -192: ok 676 -192: ok 677 -192: ok 678 -192: ok 679 -192: ok 680 -192: ok 681 -192: ok 682 -192: ok 683 -192: ok 684 -192: ok 685 -192: ok 686 -192: ok 687 -192: ok 688 -192: ok 689 -192: ok 690 -192: ok 691 -192: ok 692 -192: ok 693 -192: ok 694 -192: ok 695 -192: ok 696 -192: ok 697 -192: ok 698 -192: ok 699 -192: ok 700 -192: ok 701 -192: ok 702 -192: ok 703 -192: ok 704 -192: ok 705 -192: ok 706 -192: ok 707 -192: ok 708 -192: ok 709 -192: ok 710 -192: ok 711 -192: ok 712 -192: ok 713 -192: ok 714 -192: ok 715 -192: ok 716 -192: ok 717 -192: ok 718 -192: ok 719 -192: ok 720 -192: ok 721 -192: ok 722 -192: ok 723 -192: ok 724 -192: ok 725 -192: ok 726 -192: ok 727 -192: ok 728 -192: ok 729 -192: ok 730 -192: ok 731 -192: ok 732 -192: ok 733 -192: ok 734 -192: ok 735 -192: ok 736 -192: ok 737 -192: ok 738 -192: ok 739 -192: ok 740 -192: ok 741 -192: ok 742 -192: ok 743 -192: ok 744 -192: ok 745 -192: ok 746 -192: ok 747 -192: ok 748 -192: ok 749 -192: ok 750 -192: ok 751 -192: ok 752 -192: ok 753 -192: ok 754 -192: ok 755 -192: ok 756 -192: ok 757 -192: ok 758 -192: ok 759 -192: ok 760 -192: ok 761 -192: ok 762 -192: ok 763 -192: ok 764 -192: ok 765 -192: ok 766 -192: ok 767 -192: ok 768 -192: ok 769 -192: ok 770 -192: ok 771 -192: ok 772 -192: ok 773 -192: ok 774 -192: ok 775 -192: ok 776 -192: ok 777 -192: ok 778 -192: ok 779 -192: ok 780 -192: ok 781 -192: ok 782 -192: ok 783 -192: ok 784 -192: ok 785 -192: ok 786 -192: ok 787 -192: ok 788 -192: ok 789 -192: ok 790 -192: ok 791 -192: ok 792 -192: ok 793 -192: ok 794 -192: ok 795 -192: ok 796 -192: ok 797 -192: ok 798 -192: ok 799 -192: ok 800 -192: ok 801 -192: ok 802 -192: ok 803 -192: ok 804 -192: ok 805 -192: ok 806 -192: ok 807 -192: ok 808 -192: ok 809 -192: ok 810 -192: ok 811 -192: ok 812 -192: ok 813 -192: ok 814 -192: ok 815 -192: ok 816 -192: ok 817 -192: ok 818 -192: ok 819 -192: ok 820 -192: ok 821 -192: ok 822 -192: ok 823 -192: ok 824 -192: ok 825 -192: ok 826 -192: ok 827 -192: ok 828 -192: ok 829 -192: ok 830 -192: ok 831 -192: ok 832 -192: ok 833 -192: ok 834 -192: ok 835 -192: ok 836 -192: ok 837 -192: ok 838 -192: ok 839 -192: ok 840 -192: ok 841 -192: ok 842 -192: ok 843 -192: ok 844 -192: ok 845 -192: ok 846 -192: ok 847 -192: ok 848 -192: ok 849 -192: ok 850 -192: ok 851 -192: ok 852 -192: ok 853 -192: ok 854 -192: ok 855 -192: ok 856 -192: ok 857 -192: ok 858 -192: ok 859 -192: ok 860 -192: ok 861 -192: ok 862 -192: ok 863 -192: ok 864 -192: ok 865 -192: ok 866 -192: ok 867 -192: ok 868 -192: ok 869 -192: ok 870 -192: ok 871 -192: ok 872 -192: ok 873 -192: ok 874 -192: ok 875 -192: ok 876 -192: ok 877 -192: ok 878 -192: ok 879 -192: ok 880 -192: ok 881 -192: ok 882 -192: ok 883 -192: ok 884 -192: ok 885 -192: ok 886 -192: ok 887 -192: ok 888 -192: ok 889 -192: ok 890 -192: ok 891 -192: ok 892 -192: ok 893 -192: ok 894 -192: ok 895 -192: ok 896 -192: ok 897 -192: ok 898 -192: ok 899 -192: ok 900 -192: ok 901 -192: ok 902 -192: ok 903 -192: ok 904 -192: ok 905 -192: ok 906 -192: ok 907 -192: ok 908 -192: ok 909 -192: ok 910 -192: ok 911 -192: ok 912 -192: ok 913 -192: ok 914 -192: ok 915 -192: ok 916 -192: ok 917 -192: ok 918 -192: ok 919 -192: ok 920 -192: ok 921 -192: ok 922 -192: ok 923 -192: ok 924 -192: ok 925 -192: ok 926 -192: ok 927 -192: ok 928 -192: ok 929 -192: ok 930 -192: ok 931 -192: ok 932 -192: ok 933 -192: ok 934 -192: ok 935 -192: ok 936 -192: ok 937 -192: ok 938 -192: ok 939 -192: ok 940 -192: ok 941 -192: ok 942 -192: ok 943 -192: ok 944 -192: ok 945 -192: ok 946 -192: ok 947 -192: ok 948 -192: ok 949 -192: ok 950 -192: ok 951 -192: ok 952 -192: ok 953 -192: ok 954 -192: ok 955 -192: ok 956 -192: ok 957 -192: ok 958 -192: ok 959 -192: ok 960 -192: ok 961 -192: ok 962 -192: ok 963 -192: ok 964 -192: ok 965 -192: ok 966 -192: ok 967 -192: ok 968 -192: ok 969 -192: ok 970 -192: ok 971 -192: ok 972 -192: ok 973 -192: ok 974 -192: ok 975 -192: ok 976 -192: ok 977 -192: ok 978 -192: ok 979 -192: ok 980 -192: ok 981 -192: ok 982 -192: ok 983 -192: ok 984 -192: ok 985 -192: ok 986 -192: ok 987 -192: ok 988 -192: ok 989 -192: ok 990 -192: ok 991 -192: ok 992 -192: ok 993 -192: ok 994 -192: ok 995 -192: ok 996 -192: ok 997 -192: ok 998 -192: ok 999 -192: ok 1000 -192: ok 1001 -192: ok 1002 -192: ok 1003 -192: ok 1004 -192: ok 1005 -192: ok 1006 -192: ok 1007 -192: ok 1008 -192: ok 1009 -192: ok 1010 -192: ok 1011 -192: ok 1012 -192: ok 1013 -192: ok 1014 -192: ok 1015 -192: ok 1016 -192: ok 1017 -192: ok 1018 -192: ok 1019 -192: ok 1020 -192: ok 1021 -192: ok 1022 -192: ok 1023 -192: ok 1024 -192: ok 1025 -192: ok 1026 -192: ok 1027 -192: ok 1028 -192: ok 1029 -192: ok 1030 -192: ok 1031 -192: ok 1032 -192: ok 1033 -192: ok 1034 -192: ok 1035 -192: ok 1036 -192: ok 1037 -192: ok 1038 -192: ok 1039 -192: ok 1040 -192: ok 1041 -192: ok 1042 -192: ok 1043 -192: ok 1044 -192: ok 1045 -192: ok 1046 -192: ok 1047 -192: ok 1048 -192: ok 1049 -192: ok 1050 -192: ok 1051 -192: ok 1052 -192: ok 1053 -192: ok 1054 -192: ok 1055 -192: ok 1056 -192: ok 1057 -192: ok 1058 -192: ok 1059 -192: ok 1060 -192: ok 1061 -192: ok 1062 -192: ok 1063 -192: ok 1064 -192: ok 1065 -192: ok 1066 -192: ok 1067 -192: ok 1068 -192: ok 1069 -192: ok 1070 -192: ok 1071 -192: ok 1072 -192: ok 1073 -192: ok 1074 -192: ok 1075 -192: ok 1076 -192: ok 1077 -192: ok 1078 -192: ok 1079 -192: ok 1080 -192: ok 1081 -192: ok 1082 -192: ok 1083 -192: ok 1084 -192: ok 1085 -192: ok 1086 -192: ok 1087 -192: ok 1088 -192: ok 1089 -192: ok 1090 -192: ok 1091 -192: ok 1092 -192: ok 1093 -192: ok 1094 -192: ok 1095 -192: ok 1096 -192: ok 1097 -192: ok 1098 -192: ok 1099 -192: ok 1100 -192: ok 1101 -192: ok 1102 -192: ok 1103 -192: ok 1104 -192: ok 1105 -192: ok 1106 -192: ok 1107 -192: ok 1108 -192: ok 1109 -192: ok 1110 -192: ok 1111 -192: ok 1112 -192: ok 1113 -192: ok 1114 -192: ok 1115 -192: ok 1116 -192: ok 1117 -192: ok 1118 -192: ok 1119 -192: ok 1120 -192: ok 1121 -192: ok 1122 -192: ok 1123 -192: ok 1124 -192: ok 1125 -192: ok 1126 -192: ok 1127 -192: ok 1128 -192: ok 1129 -192: ok 1130 -192: ok 1131 -192: ok 1132 -192: ok 1133 -192: ok 1134 -192: ok 1135 -192: ok 1136 -192: ok 1137 -192: ok 1138 -192: ok 1139 -192: ok 1140 -192: ok 1141 -192: ok 1142 -192: ok 1143 -192: ok 1144 -192: ok 1145 -192: ok 1146 -192: ok 1147 -192: ok 1148 -192: ok 1149 -192: ok 1150 -192: ok 1151 -192: ok 1152 -192: ok 1153 -192: ok 1154 -192: ok 1155 -192: ok 1156 -192: ok 1157 -192: ok 1158 -192: ok 1159 -192: ok 1160 -192: ok 1161 -192: ok 1162 -192: ok 1163 -192: ok 1164 -192: ok 1165 -192: ok 1166 -192: ok 1167 -192: ok 1168 -192: ok 1169 -192: ok 1170 -192: ok 1171 -192: ok 1172 -192: ok 1173 -192: ok 1174 -192: ok 1175 -192: ok 1176 -192: ok 1177 -192: ok 1178 -192: ok 1179 -192: ok 1180 -192: ok 1181 -192: ok 1182 -192: ok 1183 -192: ok 1184 -192: ok 1185 -192: ok 1186 -192: ok 1187 -192: ok 1188 -192: ok 1189 -192: ok 1190 -192: ok 1191 -192: ok 1192 -192: ok 1193 -192: ok 1194 -192: ok 1195 -192: ok 1196 -192: ok 1197 -192: ok 1198 -192: ok 1199 -192: ok 1200 -192: ok 1201 -192: ok 1202 -192: ok 1203 -192: ok 1204 -192: ok 1205 -192: ok 1206 -192: ok 1207 -192: ok 1208 -192: ok 1209 -192: ok 1210 -192: ok 1211 -192: ok 1212 -192: ok 1213 -192: ok 1214 -192: ok 1215 -192: ok 1216 -192: ok 1217 -192: ok 1218 -192: ok 1219 -192: ok 1220 -192: ok 1221 -192: ok 1222 -192: ok 1223 -192: ok 1224 -192: ok 1225 -192: ok 1226 -192: ok 1227 -192: ok 1228 -192: ok 1229 -192: ok 1230 -192: ok 1231 -192: ok 1232 -192: ok 1233 -192: ok 1234 -192: ok 1235 -192: ok 1236 -192: ok 1237 -192: ok 1238 -192: ok 1239 -192: ok 1240 -192: ok 1241 -192: ok 1242 -192: ok 1243 -192: ok 1244 -192: ok 1245 -192: ok 1246 -192: ok 1247 -192: ok 1248 -192: ok 1249 -192: ok 1250 -192: ok 1251 -192: ok 1252 -192: ok 1253 -192: ok 1254 -192: ok 1255 -192: ok 1256 -192: ok 1257 -192: ok 1258 -192: ok 1259 -192: ok 1260 -192: ok 1261 -192: ok 1262 -192: ok 1263 -192: ok 1264 -192: ok 1265 -192: ok 1266 -192: ok 1267 -192: ok 1268 -192: ok 1269 -192: ok 1270 -192: ok 1271 -192: ok 1272 -192: ok 1273 -192: ok 1274 -192: ok 1275 -192: ok 1276 -192: ok 1277 -192: ok 1278 -192: ok 1279 -192: ok 1280 -192: ok 1281 -192: ok 1282 -192: ok 1283 -192: ok 1284 -192: ok 1285 -192: ok 1286 -192: ok 1287 -192: ok 1288 -192: ok 1289 -192: ok 1290 -192: ok 1291 -192: ok 1292 -192: ok 1293 -192: ok 1294 -192: ok 1295 -192: ok 1296 -192: ok 1297 -192: ok 1298 -192: ok 1299 -192: ok 1300 -192: ok 1301 -192: ok 1302 -192: ok 1303 -192: ok 1304 -192: ok 1305 -192: ok 1306 -192: ok 1307 -192: ok 1308 -192: ok 1309 -192: ok 1310 -192: ok 1311 -192: ok 1312 -192: ok 1313 -192: ok 1314 -192: ok 1315 -192: ok 1316 -192: ok 1317 -192: ok 1318 -192: ok 1319 -192: ok 1320 -192: ok 1321 -192: ok 1322 -192: ok 1323 -192: ok 1324 -192: ok 1325 -192: ok 1326 -192: ok 1327 -192: ok 1328 -192: ok 1329 -192: ok 1330 -192: ok 1331 -192: ok 1332 -192: ok 1333 -192: ok 1334 -192: ok 1335 -192: ok 1336 -192: ok 1337 -192: ok 1338 -192: ok 1339 -192: ok 1340 -192: ok 1341 -192: ok 1342 -192: 1..1342 -177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) -177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) -177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) -177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) -177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) -177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) -177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) -177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) -177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) -177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) -177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) -177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) -177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) -177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) -177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) -177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) -177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) -177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) -177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) -177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) -177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) -177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) -177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) -177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) -177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) -177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) -177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) -177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) -177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) -177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) -177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) -177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180/229 Test #192: test_iterators_1 ................. Passed 1.11 sec -test 195 - Start 195: test_math_2 - -195: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" -195: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -195: Environment variables: -195: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -195: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -195: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf 194: ok 15001 194: ok 15002 194: ok 15003 @@ -47799,27842 +44995,371 @@ 194: ok 19094 194: ok 19095 194: ok 19096 -194: ok 19097 -194: ok 19098 -194: ok 19099 -194: ok 19100 -194: ok 19101 -194: ok 19102 -194: ok 19103 -194: ok 19104 -194: ok 19105 -194: ok 19106 -194: ok 19107 -194: ok 19108 -194: ok 19109 -194: ok 19110 -194: ok 19111 -194: ok 19112 -194: ok 19113 -194: ok 19114 -194: ok 19115 -194: ok 19116 -194: ok 19117 -194: ok 19118 -194: ok 19119 -194: ok 19120 -194: ok 19121 -194: ok 19122 -194: ok 19123 -194: ok 19124 -194: ok 19125 -194: ok 19126 -194: ok 19127 -194: ok 19128 -194: ok 19129 -194: ok 19130 -194: ok 19131 -194: ok 19132 -194: ok 19133 -194: ok 19134 -194: ok 19135 -194: ok 19136 -194: ok 19137 -194: ok 19138 -194: ok 19139 -194: ok 19140 -194: ok 19141 -194: ok 19142 -194: ok 19143 -194: ok 19144 -194: ok 19145 -194: ok 19146 -194: ok 19147 -194: ok 19148 -194: ok 19149 -194: ok 19150 -194: ok 19151 -194: ok 19152 -194: ok 19153 -194: ok 19154 -194: ok 19155 -194: ok 19156 -194: ok 19157 -194: ok 19158 -194: ok 19159 -194: ok 19160 -194: ok 19161 -194: ok 19162 -194: ok 19163 -194: ok 19164 -194: ok 19165 -194: ok 19166 -194: ok 19167 -194: ok 19168 -194: ok 19169 -194: ok 19170 -194: ok 19171 -194: ok 19172 -194: ok 19173 -194: ok 19174 -194: ok 19175 -194: ok 19176 -194: ok 19177 -194: ok 19178 -194: ok 19179 -194: ok 19180 -194: ok 19181 -194: ok 19182 -194: ok 19183 -194: ok 19184 -194: ok 19185 -194: ok 19186 -194: ok 19187 -194: ok 19188 -194: ok 19189 -194: ok 19190 -194: ok 19191 -194: ok 19192 -194: ok 19193 -194: ok 19194 -194: ok 19195 -194: ok 19196 -194: ok 19197 -194: ok 19198 -194: ok 19199 -194: ok 19200 -194: ok 19201 -194: ok 19202 -194: ok 19203 -194: ok 19204 -194: ok 19205 -194: ok 19206 -194: ok 19207 -194: ok 19208 -194: ok 19209 -194: ok 19210 -194: ok 19211 -194: ok 19212 -194: ok 19213 -194: ok 19214 -194: ok 19215 -194: ok 19216 -194: ok 19217 -194: ok 19218 -194: ok 19219 -194: ok 19220 -194: ok 19221 -194: ok 19222 -194: ok 19223 -194: ok 19224 -194: ok 19225 -194: ok 19226 -194: ok 19227 -194: ok 19228 -194: ok 19229 -194: ok 19230 -194: ok 19231 -194: ok 19232 -194: ok 19233 -194: ok 19234 -194: ok 19235 -194: ok 19236 -194: ok 19237 -194: ok 19238 -194: ok 19239 -194: ok 19240 -194: ok 19241 -194: ok 19242 -194: ok 19243 -194: ok 19244 -194: ok 19245 -194: ok 19246 -194: ok 19247 -194: ok 19248 -194: ok 19249 -194: ok 19250 -194: ok 19251 -194: ok 19252 -194: ok 19253 -194: ok 19254 -194: ok 19255 -194: ok 19256 -194: ok 19257 -194: ok 19258 -194: ok 19259 -194: ok 19260 -194: ok 19261 -194: ok 19262 -194: ok 19263 -194: ok 19264 -194: ok 19265 -194: ok 19266 -194: ok 19267 -194: ok 19268 -194: ok 19269 -194: ok 19270 -194: ok 19271 -194: ok 19272 -194: ok 19273 -194: ok 19274 -194: ok 19275 -194: ok 19276 -194: ok 19277 -194: ok 19278 -194: ok 19279 -194: ok 19280 -194: ok 19281 -194: ok 19282 -194: ok 19283 -194: ok 19284 -194: ok 19285 -194: ok 19286 -194: ok 19287 -194: ok 19288 -194: ok 19289 -194: ok 19290 -194: ok 19291 -194: ok 19292 -194: ok 19293 -194: ok 19294 -194: ok 19295 -194: ok 19296 -194: ok 19297 -194: ok 19298 -194: ok 19299 -194: ok 19300 -194: ok 19301 -194: ok 19302 -194: ok 19303 -194: ok 19304 -194: ok 19305 -194: ok 19306 -194: ok 19307 -194: ok 19308 -194: ok 19309 -194: ok 19310 -194: ok 19311 -194: ok 19312 -194: ok 19313 -194: ok 19314 -194: ok 19315 -194: ok 19316 -194: ok 19317 -194: ok 19318 -194: ok 19319 -194: ok 19320 -194: ok 19321 -194: ok 19322 -194: ok 19323 -194: ok 19324 -194: ok 19325 -194: ok 19326 -194: ok 19327 -194: ok 19328 -194: ok 19329 -194: ok 19330 -194: ok 19331 -194: ok 19332 -194: ok 19333 -194: ok 19334 -194: ok 19335 -194: ok 19336 -194: ok 19337 -194: ok 19338 -194: ok 19339 -194: ok 19340 -194: ok 19341 -194: ok 19342 -194: ok 19343 -194: ok 19344 -194: ok 19345 -194: ok 19346 -194: ok 19347 -194: ok 19348 -194: ok 19349 -194: ok 19350 -194: ok 19351 -194: ok 19352 -194: ok 19353 -194: ok 19354 -194: ok 19355 -194: ok 19356 -194: ok 19357 -194: ok 19358 -194: ok 19359 -194: ok 19360 -194: ok 19361 -194: ok 19362 -194: ok 19363 -194: ok 19364 -194: ok 19365 -194: ok 19366 -194: ok 19367 -194: ok 19368 -194: ok 19369 -194: ok 19370 -194: ok 19371 -194: ok 19372 -194: ok 19373 -194: ok 19374 -194: ok 19375 -194: ok 19376 -194: ok 19377 -194: ok 19378 -194: ok 19379 -194: ok 19380 -194: ok 19381 -194: ok 19382 -194: ok 19383 -194: ok 19384 -194: ok 19385 -194: ok 19386 -194: ok 19387 -194: ok 19388 -194: ok 19389 -194: ok 19390 -194: ok 19391 -194: ok 19392 -194: ok 19393 -194: ok 19394 -194: ok 19395 -194: ok 19396 -194: ok 19397 -194: ok 19398 -194: ok 19399 -194: ok 19400 -194: ok 19401 -194: ok 19402 -194: ok 19403 -194: ok 19404 -194: ok 19405 -194: ok 19406 -194: ok 19407 -194: ok 19408 -194: ok 19409 -194: ok 19410 -194: ok 19411 -194: ok 19412 -194: ok 19413 -194: ok 19414 -194: ok 19415 -194: ok 19416 -194: ok 19417 -194: ok 19418 -194: ok 19419 -194: ok 19420 -194: ok 19421 -194: ok 19422 -194: ok 19423 -194: ok 19424 -194: ok 19425 -194: ok 19426 -194: ok 19427 -194: ok 19428 -194: ok 19429 -194: ok 19430 -194: ok 19431 -194: ok 19432 -194: ok 19433 -194: ok 19434 -194: ok 19435 -194: ok 19436 -194: ok 19437 -194: ok 19438 -194: ok 19439 -194: ok 19440 -194: ok 19441 -194: ok 19442 -194: ok 19443 -194: ok 19444 -194: ok 19445 -194: ok 19446 -194: ok 19447 -194: ok 19448 -194: ok 19449 -194: ok 19450 -194: ok 19451 -194: ok 19452 -194: ok 19453 -194: ok 19454 -194: ok 19455 -194: ok 19456 -194: ok 19457 -194: ok 19458 -194: ok 19459 -194: ok 19460 -194: ok 19461 -194: ok 19462 -194: ok 19463 -194: ok 19464 -194: ok 19465 -194: ok 19466 -194: ok 19467 -194: ok 19468 -194: ok 19469 -194: ok 19470 -194: ok 19471 -194: ok 19472 -194: ok 19473 -194: ok 19474 -194: ok 19475 -194: ok 19476 -194: ok 19477 -194: ok 19478 -194: ok 19479 -194: ok 19480 -194: ok 19481 -194: ok 19482 -194: ok 19483 -194: ok 19484 -194: ok 19485 -194: ok 19486 -194: ok 19487 -194: ok 19488 -194: ok 19489 -194: ok 19490 -194: ok 19491 -194: ok 19492 -194: ok 19493 -194: ok 19494 -194: ok 19495 -194: ok 19496 -194: ok 19497 -194: ok 19498 -194: ok 19499 -194: ok 19500 -194: ok 19501 -194: ok 19502 -194: ok 19503 -194: ok 19504 -194: ok 19505 -194: ok 19506 -194: ok 19507 -194: ok 19508 -194: ok 19509 -194: ok 19510 -194: ok 19511 -194: ok 19512 -194: ok 19513 -194: ok 19514 -194: ok 19515 -194: ok 19516 -194: ok 19517 -194: ok 19518 -194: ok 19519 -194: ok 19520 -194: ok 19521 -194: ok 19522 -194: ok 19523 -194: ok 19524 -194: ok 19525 -194: ok 19526 -194: ok 19527 -194: ok 19528 -194: ok 19529 -194: ok 19530 -194: ok 19531 -194: ok 19532 -194: ok 19533 -194: ok 19534 -194: ok 19535 -194: ok 19536 -194: ok 19537 -194: ok 19538 -194: ok 19539 -194: ok 19540 -194: ok 19541 -194: ok 19542 -194: ok 19543 -194: ok 19544 -194: ok 19545 -194: ok 19546 -194: ok 19547 -194: ok 19548 -194: ok 19549 -194: ok 19550 -194: ok 19551 -194: ok 19552 -194: ok 19553 -194: ok 19554 -194: ok 19555 -194: ok 19556 -194: ok 19557 -194: ok 19558 -194: ok 19559 -194: ok 19560 -194: ok 19561 -194: ok 19562 -194: ok 19563 -194: ok 19564 -194: ok 19565 -194: ok 19566 -194: ok 19567 -194: ok 19568 -194: ok 19569 -194: ok 19570 -194: ok 19571 -194: ok 19572 -194: ok 19573 -194: ok 19574 -194: ok 19575 -194: ok 19576 -194: ok 19577 -194: ok 19578 -194: ok 19579 -194: ok 19580 -194: ok 19581 -194: ok 19582 -194: ok 19583 -194: ok 19584 -194: ok 19585 -194: ok 19586 -194: ok 19587 -194: ok 19588 -194: ok 19589 -194: ok 19590 -194: ok 19591 -194: ok 19592 -194: ok 19593 -194: ok 19594 -194: ok 19595 -194: ok 19596 -194: ok 19597 -194: ok 19598 -194: ok 19599 -194: ok 19600 -194: ok 19601 -194: ok 19602 -194: ok 19603 -194: ok 19604 -194: ok 19605 -194: ok 19606 -194: ok 19607 -194: ok 19608 -194: ok 19609 -194: ok 19610 -194: ok 19611 -194: ok 19612 -194: ok 19613 -194: ok 19614 -194: ok 19615 -194: ok 19616 -194: ok 19617 -194: ok 19618 -194: ok 19619 -194: ok 19620 -194: ok 19621 -194: ok 19622 -194: ok 19623 -194: ok 19624 -194: ok 19625 -194: ok 19626 -194: ok 19627 -194: ok 19628 -194: ok 19629 -194: ok 19630 -194: ok 19631 -194: ok 19632 -194: ok 19633 -194: ok 19634 -194: ok 19635 -194: ok 19636 -194: ok 19637 -194: ok 19638 -194: ok 19639 -194: ok 19640 -194: ok 19641 -194: ok 19642 -194: ok 19643 -194: ok 19644 -194: ok 19645 -194: ok 19646 -194: ok 19647 -194: ok 19648 -194: ok 19649 -194: ok 19650 -194: ok 19651 -194: ok 19652 -194: ok 19653 -194: ok 19654 -194: ok 19655 -194: ok 19656 -194: ok 19657 -194: ok 19658 -194: ok 19659 -194: ok 19660 -194: ok 19661 -194: ok 19662 -194: ok 19663 -194: ok 19664 -194: ok 19665 -194: ok 19666 -194: ok 19667 -194: ok 19668 -194: ok 19669 -194: ok 19670 -194: ok 19671 -194: ok 19672 -194: ok 19673 -194: ok 19674 -194: ok 19675 -194: ok 19676 -194: ok 19677 -194: ok 19678 -194: ok 19679 -194: ok 19680 -194: ok 19681 -194: ok 19682 -194: ok 19683 -194: ok 19684 -194: ok 19685 -194: ok 19686 -194: ok 19687 -194: ok 19688 -194: ok 19689 -194: ok 19690 -194: ok 19691 -194: ok 19692 -194: ok 19693 -194: ok 19694 -194: ok 19695 -194: ok 19696 -194: ok 19697 -194: ok 19698 -194: ok 19699 -194: ok 19700 -194: ok 19701 -194: ok 19702 -194: ok 19703 -194: ok 19704 -194: ok 19705 -194: ok 19706 -194: ok 19707 -194: ok 19708 -194: ok 19709 -194: ok 19710 -194: ok 19711 -194: ok 19712 -194: ok 19713 -194: ok 19714 -194: ok 19715 -194: ok 19716 -194: ok 19717 -194: ok 19718 -194: ok 19719 -194: ok 19720 -194: ok 19721 -194: ok 19722 -194: ok 19723 -194: ok 19724 -194: ok 19725 -194: ok 19726 -194: ok 19727 -194: ok 19728 -194: ok 19729 -194: ok 19730 -194: ok 19731 -194: ok 19732 -194: ok 19733 -194: ok 19734 -194: ok 19735 -194: ok 19736 -194: ok 19737 -194: ok 19738 -194: ok 19739 -194: ok 19740 -194: ok 19741 -194: ok 19742 -194: ok 19743 -194: ok 19744 -194: ok 19745 -194: ok 19746 -194: ok 19747 -194: ok 19748 -194: ok 19749 -194: ok 19750 -194: ok 19751 -194: ok 19752 -194: ok 19753 -194: ok 19754 -194: ok 19755 -194: ok 19756 -194: ok 19757 -194: ok 19758 -194: ok 19759 -194: ok 19760 -194: ok 19761 -194: ok 19762 -194: ok 19763 -194: ok 19764 -194: ok 19765 -194: ok 19766 -194: ok 19767 -194: ok 19768 -194: ok 19769 -194: ok 19770 -194: ok 19771 -194: ok 19772 -194: ok 19773 -194: ok 19774 -194: ok 19775 -194: ok 19776 -194: ok 19777 -194: ok 19778 -194: ok 19779 -194: ok 19780 -194: ok 19781 -194: ok 19782 -194: ok 19783 -194: ok 19784 -194: ok 19785 -194: ok 19786 -194: ok 19787 -194: ok 19788 -194: ok 19789 -194: ok 19790 -194: ok 19791 -194: ok 19792 -194: ok 19793 -194: ok 19794 -194: ok 19795 -194: ok 19796 -194: ok 19797 -194: ok 19798 -194: ok 19799 -194: ok 19800 -194: ok 19801 -194: ok 19802 -194: ok 19803 -194: ok 19804 -194: ok 19805 -194: ok 19806 -194: ok 19807 -194: ok 19808 -194: ok 19809 -194: ok 19810 -194: ok 19811 -194: ok 19812 -194: ok 19813 -194: ok 19814 -194: ok 19815 -194: ok 19816 -194: ok 19817 -194: ok 19818 -194: ok 19819 -194: ok 19820 -194: ok 19821 -194: ok 19822 -194: ok 19823 -194: ok 19824 -194: ok 19825 -194: ok 19826 -194: ok 19827 -194: ok 19828 -194: ok 19829 -194: ok 19830 -194: ok 19831 -194: ok 19832 -194: ok 19833 -194: ok 19834 -194: ok 19835 -194: ok 19836 -194: ok 19837 -194: ok 19838 -194: ok 19839 -194: ok 19840 -194: ok 19841 -194: ok 19842 -194: ok 19843 -194: ok 19844 -194: ok 19845 -194: ok 19846 -194: ok 19847 -194: ok 19848 -194: ok 19849 -194: ok 19850 -194: ok 19851 -194: ok 19852 -194: ok 19853 -194: ok 19854 -194: ok 19855 -194: ok 19856 -194: ok 19857 -194: ok 19858 -194: ok 19859 -194: ok 19860 -194: ok 19861 -194: ok 19862 -194: ok 19863 -194: ok 19864 -194: ok 19865 -194: ok 19866 -194: ok 19867 -194: ok 19868 -194: ok 19869 -194: ok 19870 -194: ok 19871 -194: ok 19872 -194: ok 19873 -194: ok 19874 -194: ok 19875 -194: ok 19876 -194: ok 19877 -194: ok 19878 -194: ok 19879 -194: ok 19880 -194: ok 19881 -194: ok 19882 -194: ok 19883 -194: ok 19884 -194: ok 19885 -194: ok 19886 -194: ok 19887 -194: ok 19888 -194: ok 19889 -194: ok 19890 -194: ok 19891 -194: ok 19892 -194: ok 19893 -194: ok 19894 -194: ok 19895 -194: ok 19896 -194: ok 19897 -194: ok 19898 -194: ok 19899 -194: ok 19900 -194: ok 19901 -194: ok 19902 -194: ok 19903 -194: ok 19904 -194: ok 19905 -194: ok 19906 -194: ok 19907 -194: ok 19908 -194: ok 19909 -194: ok 19910 -194: ok 19911 -194: ok 19912 -194: ok 19913 -194: ok 19914 -194: ok 19915 -194: ok 19916 -194: ok 19917 -194: ok 19918 -194: ok 19919 -194: ok 19920 -194: ok 19921 -194: ok 19922 -194: ok 19923 -194: ok 19924 -194: ok 19925 -194: ok 19926 -194: ok 19927 -194: ok 19928 -194: ok 19929 -194: ok 19930 -194: ok 19931 -194: ok 19932 -194: ok 19933 -194: ok 19934 -194: ok 19935 -194: ok 19936 -194: ok 19937 -194: ok 19938 -194: ok 19939 -194: ok 19940 -194: ok 19941 -194: ok 19942 -194: ok 19943 -194: ok 19944 -194: ok 19945 -194: ok 19946 -194: ok 19947 -194: ok 19948 -194: ok 19949 -194: ok 19950 -194: ok 19951 -194: ok 19952 -194: ok 19953 -194: ok 19954 -194: ok 19955 -194: ok 19956 -194: ok 19957 -194: ok 19958 -194: ok 19959 -194: ok 19960 -194: ok 19961 -194: ok 19962 -194: ok 19963 -194: ok 19964 -194: ok 19965 -194: ok 19966 -194: ok 19967 -194: ok 19968 -194: ok 19969 -194: ok 19970 -194: ok 19971 -194: ok 19972 -194: ok 19973 -194: ok 19974 -194: ok 19975 -194: ok 19976 -194: ok 19977 -194: ok 19978 -194: ok 19979 -194: ok 19980 -194: ok 19981 -194: ok 19982 -194: ok 19983 -194: ok 19984 -194: ok 19985 -194: ok 19986 -194: ok 19987 -194: ok 19988 -194: ok 19989 -194: ok 19990 -194: ok 19991 -194: ok 19992 -194: ok 19993 -194: ok 19994 -194: ok 19995 -194: ok 19996 -194: ok 19997 -194: ok 19998 -194: ok 19999 -194: ok 20000 -194: ok 20001 -194: ok 20002 -194: ok 20003 -194: ok 20004 -194: ok 20005 -194: ok 20006 -194: ok 20007 -194: ok 20008 -194: ok 20009 -194: ok 20010 -194: ok 20011 -194: ok 20012 -194: ok 20013 -194: ok 20014 -194: ok 20015 -194: ok 20016 -194: ok 20017 -194: ok 20018 -194: ok 20019 -194: ok 20020 -194: ok 20021 -194: ok 20022 -194: ok 20023 -194: ok 20024 -194: ok 20025 -194: ok 20026 -194: ok 20027 -194: ok 20028 -194: ok 20029 -194: ok 20030 -194: ok 20031 -194: ok 20032 -194: ok 20033 -194: ok 20034 -194: ok 20035 -194: ok 20036 -194: ok 20037 -194: ok 20038 -194: ok 20039 -194: ok 20040 -194: ok 20041 -194: ok 20042 -194: ok 20043 -194: ok 20044 -194: ok 20045 -194: ok 20046 -194: ok 20047 -194: ok 20048 -194: ok 20049 -194: ok 20050 -194: ok 20051 -194: ok 20052 -194: ok 20053 -194: ok 20054 -194: ok 20055 -194: ok 20056 -194: ok 20057 -194: ok 20058 -194: ok 20059 -194: ok 20060 -194: ok 20061 -194: ok 20062 -194: ok 20063 -194: ok 20064 -194: ok 20065 -194: ok 20066 -194: ok 20067 -194: ok 20068 -194: ok 20069 -194: ok 20070 -194: ok 20071 -194: ok 20072 -194: ok 20073 -194: ok 20074 -194: ok 20075 -194: ok 20076 -194: ok 20077 -194: ok 20078 -194: ok 20079 -194: ok 20080 -194: ok 20081 -194: ok 20082 -194: ok 20083 -194: ok 20084 -194: ok 20085 -194: ok 20086 -194: ok 20087 -194: ok 20088 -194: ok 20089 -194: ok 20090 -194: ok 20091 -194: ok 20092 -194: ok 20093 -194: ok 20094 -194: ok 20095 -194: ok 20096 -194: ok 20097 -194: ok 20098 -194: ok 20099 -194: ok 20100 -194: ok 20101 -194: ok 20102 -194: ok 20103 -194: ok 20104 -194: ok 20105 -194: ok 20106 -194: ok 20107 -194: ok 20108 -194: ok 20109 -194: ok 20110 -194: ok 20111 -194: ok 20112 -194: ok 20113 -194: ok 20114 -194: ok 20115 -194: ok 20116 -194: ok 20117 -194: ok 20118 -194: ok 20119 -194: ok 20120 -194: ok 20121 -194: ok 20122 -194: ok 20123 -194: ok 20124 -194: ok 20125 -194: ok 20126 -194: ok 20127 -194: ok 20128 -194: ok 20129 -194: ok 20130 -194: ok 20131 -194: ok 20132 -194: ok 20133 -194: ok 20134 -194: ok 20135 -194: ok 20136 -194: ok 20137 -194: ok 20138 -194: ok 20139 -194: ok 20140 -194: ok 20141 -194: ok 20142 -194: ok 20143 -194: ok 20144 -194: ok 20145 -194: ok 20146 -194: ok 20147 -194: ok 20148 -194: ok 20149 -194: ok 20150 -194: ok 20151 -194: ok 20152 -194: ok 20153 -194: ok 20154 -194: ok 20155 -194: ok 20156 -194: ok 20157 -194: ok 20158 -194: ok 20159 -194: ok 20160 -194: ok 20161 -194: ok 20162 -194: ok 20163 -194: ok 20164 -194: ok 20165 -194: ok 20166 -194: ok 20167 -194: ok 20168 -194: ok 20169 -194: ok 20170 -194: ok 20171 -194: ok 20172 -194: ok 20173 -194: ok 20174 -194: ok 20175 -194: ok 20176 -194: ok 20177 -194: ok 20178 -194: ok 20179 -194: ok 20180 -194: ok 20181 -194: ok 20182 -194: ok 20183 -194: ok 20184 -194: ok 20185 -194: ok 20186 -194: ok 20187 -194: ok 20188 -194: ok 20189 -194: ok 20190 -194: ok 20191 -194: ok 20192 -194: ok 20193 -194: ok 20194 -194: ok 20195 -194: ok 20196 -194: ok 20197 -194: ok 20198 -194: ok 20199 -194: ok 20200 -194: ok 20201 -194: ok 20202 -194: ok 20203 -194: ok 20204 -194: ok 20205 -194: ok 20206 -194: ok 20207 -194: ok 20208 -194: ok 20209 -194: ok 20210 -194: ok 20211 -194: ok 20212 -194: ok 20213 -194: ok 20214 -194: ok 20215 -194: ok 20216 -194: ok 20217 -194: ok 20218 -194: ok 20219 -194: ok 20220 -194: ok 20221 -194: ok 20222 -194: ok 20223 -194: ok 20224 -194: ok 20225 -194: ok 20226 -194: ok 20227 -194: ok 20228 -194: ok 20229 -194: ok 20230 -194: ok 20231 -194: ok 20232 -194: ok 20233 -194: ok 20234 -194: ok 20235 -194: ok 20236 -194: ok 20237 -194: ok 20238 -194: ok 20239 -194: ok 20240 -194: ok 20241 -194: ok 20242 -194: ok 20243 -194: ok 20244 -194: ok 20245 -194: ok 20246 -194: ok 20247 -194: ok 20248 -194: ok 20249 -194: ok 20250 -194: ok 20251 -194: ok 20252 -194: ok 20253 -194: ok 20254 -194: ok 20255 -194: ok 20256 -194: ok 20257 -194: ok 20258 -194: ok 20259 -194: ok 20260 -194: ok 20261 -194: ok 20262 -194: ok 20263 -194: ok 20264 -194: ok 20265 -194: ok 20266 -194: ok 20267 -194: ok 20268 -194: ok 20269 -194: ok 20270 -194: ok 20271 -194: ok 20272 -194: ok 20273 -194: ok 20274 -194: ok 20275 -194: ok 20276 -194: ok 20277 -194: ok 20278 -194: ok 20279 -194: ok 20280 -194: ok 20281 -194: ok 20282 -194: ok 20283 -194: ok 20284 -194: ok 20285 -194: ok 20286 -194: ok 20287 -194: ok 20288 -194: ok 20289 -194: ok 20290 -194: ok 20291 -194: ok 20292 -194: ok 20293 -194: ok 20294 -194: ok 20295 -194: ok 20296 -194: ok 20297 -194: ok 20298 -194: ok 20299 -194: ok 20300 -194: ok 20301 -194: ok 20302 -194: ok 20303 -194: ok 20304 -194: ok 20305 -194: ok 20306 -194: ok 20307 -194: ok 20308 -194: ok 20309 -194: ok 20310 -194: ok 20311 -194: ok 20312 -194: ok 20313 -194: ok 20314 -194: ok 20315 -194: ok 20316 -194: ok 20317 -194: ok 20318 -194: ok 20319 -194: ok 20320 -194: ok 20321 -194: ok 20322 -194: ok 20323 -194: ok 20324 -194: ok 20325 -194: ok 20326 -194: ok 20327 -194: ok 20328 -194: ok 20329 -194: ok 20330 -194: ok 20331 -194: ok 20332 -194: ok 20333 -194: ok 20334 -194: ok 20335 -194: ok 20336 -194: ok 20337 -194: ok 20338 -194: ok 20339 -194: ok 20340 -194: ok 20341 -194: ok 20342 -194: ok 20343 -194: ok 20344 -194: ok 20345 -194: ok 20346 -194: ok 20347 -194: ok 20348 -194: ok 20349 -194: ok 20350 -194: ok 20351 -194: ok 20352 -194: ok 20353 -194: ok 20354 -194: ok 20355 -194: ok 20356 -194: ok 20357 -194: ok 20358 -194: ok 20359 -194: ok 20360 -194: ok 20361 -194: ok 20362 -194: ok 20363 -194: ok 20364 -194: ok 20365 -194: ok 20366 -194: ok 20367 -194: ok 20368 -194: ok 20369 -194: ok 20370 -194: ok 20371 -194: ok 20372 -194: ok 20373 -194: ok 20374 -194: ok 20375 -194: ok 20376 -194: ok 20377 -194: ok 20378 -194: ok 20379 -194: ok 20380 -194: ok 20381 -194: ok 20382 -194: ok 20383 -194: ok 20384 -194: ok 20385 -194: ok 20386 -194: ok 20387 -194: ok 20388 -194: ok 20389 -194: ok 20390 -194: ok 20391 -194: ok 20392 -194: ok 20393 -194: ok 20394 -194: ok 20395 -194: ok 20396 -194: ok 20397 -194: ok 20398 -194: ok 20399 -194: ok 20400 -194: ok 20401 -194: ok 20402 -194: ok 20403 -194: ok 20404 -194: ok 20405 -194: ok 20406 -194: ok 20407 -194: ok 20408 -194: ok 20409 -194: ok 20410 -194: ok 20411 -194: ok 20412 -194: ok 20413 -194: ok 20414 -194: ok 20415 -194: ok 20416 -194: ok 20417 -194: ok 20418 -194: ok 20419 -194: ok 20420 -194: ok 20421 -194: ok 20422 -194: ok 20423 -194: ok 20424 -194: ok 20425 -194: ok 20426 -194: ok 20427 -194: ok 20428 -194: ok 20429 -194: ok 20430 -194: ok 20431 -194: ok 20432 -194: ok 20433 -194: ok 20434 -194: ok 20435 -194: ok 20436 -194: ok 20437 -194: ok 20438 -194: ok 20439 -194: ok 20440 -194: ok 20441 -194: ok 20442 -194: ok 20443 -194: ok 20444 -194: ok 20445 -194: ok 20446 -194: ok 20447 -194: ok 20448 -194: ok 20449 -194: ok 20450 -194: ok 20451 -194: ok 20452 -194: ok 20453 -194: ok 20454 -194: ok 20455 -194: ok 20456 -194: ok 20457 -194: ok 20458 -194: ok 20459 -194: ok 20460 -194: ok 20461 -194: ok 20462 -194: ok 20463 -194: ok 20464 -194: ok 20465 -194: ok 20466 -194: ok 20467 -194: ok 20468 -194: ok 20469 -194: ok 20470 -194: ok 20471 -194: ok 20472 -194: ok 20473 -194: ok 20474 -194: ok 20475 -194: ok 20476 -194: ok 20477 -194: ok 20478 -194: ok 20479 -194: ok 20480 -194: ok 20481 -194: ok 20482 -194: ok 20483 -194: ok 20484 -194: ok 20485 -194: ok 20486 -194: ok 20487 -194: ok 20488 -194: ok 20489 -194: ok 20490 -194: ok 20491 -194: ok 20492 -194: ok 20493 -194: ok 20494 -194: ok 20495 -194: ok 20496 -194: ok 20497 -194: ok 20498 -194: ok 20499 -194: ok 20500 -194: ok 20501 -194: ok 20502 -194: ok 20503 -194: ok 20504 -194: ok 20505 -194: ok 20506 -194: ok 20507 -194: ok 20508 -194: ok 20509 -194: ok 20510 -194: ok 20511 -194: ok 20512 -194: ok 20513 -194: ok 20514 -194: ok 20515 -194: ok 20516 -194: ok 20517 -194: ok 20518 -194: ok 20519 -194: ok 20520 -194: ok 20521 -194: ok 20522 -194: ok 20523 -194: ok 20524 -194: ok 20525 -194: ok 20526 -194: ok 20527 -194: ok 20528 -194: ok 20529 -194: ok 20530 -194: ok 20531 -194: ok 20532 -194: ok 20533 -194: ok 20534 -194: ok 20535 -194: ok 20536 -194: ok 20537 -194: ok 20538 -194: ok 20539 -194: ok 20540 -194: ok 20541 -194: ok 20542 -194: ok 20543 -194: ok 20544 -194: ok 20545 -194: ok 20546 -194: ok 20547 -194: ok 20548 -194: ok 20549 -194: ok 20550 -194: ok 20551 -194: ok 20552 -194: ok 20553 -194: ok 20554 -194: ok 20555 -194: ok 20556 -194: ok 20557 -194: ok 20558 -194: ok 20559 -194: ok 20560 -194: ok 20561 -194: ok 20562 -194: ok 20563 -194: ok 20564 -194: ok 20565 -194: ok 20566 -194: ok 20567 -194: ok 20568 -194: ok 20569 -194: ok 20570 -194: ok 20571 -194: ok 20572 -194: ok 20573 -194: ok 20574 -194: ok 20575 -194: ok 20576 -194: ok 20577 -194: ok 20578 -194: ok 20579 -194: ok 20580 -194: ok 20581 -194: ok 20582 -194: ok 20583 -194: ok 20584 -194: ok 20585 -194: ok 20586 -194: ok 20587 -194: ok 20588 -194: ok 20589 -194: ok 20590 -194: ok 20591 -194: ok 20592 -194: ok 20593 -194: ok 20594 -194: ok 20595 -194: ok 20596 -194: ok 20597 -194: ok 20598 -194: ok 20599 -194: ok 20600 -194: ok 20601 -194: ok 20602 -194: ok 20603 -194: ok 20604 -194: ok 20605 -194: ok 20606 -194: ok 20607 -194: ok 20608 -194: ok 20609 -194: ok 20610 -194: ok 20611 -194: ok 20612 -194: ok 20613 -194: ok 20614 -194: ok 20615 -194: ok 20616 -194: ok 20617 -194: ok 20618 -194: ok 20619 -194: ok 20620 -194: ok 20621 -194: ok 20622 -194: ok 20623 -194: ok 20624 -194: ok 20625 -194: ok 20626 -194: ok 20627 -194: ok 20628 -194: ok 20629 -194: ok 20630 -194: ok 20631 -194: ok 20632 -194: ok 20633 -194: ok 20634 -194: ok 20635 -194: ok 20636 -194: ok 20637 -194: ok 20638 -194: ok 20639 -194: ok 20640 -194: ok 20641 -194: ok 20642 -194: ok 20643 -194: ok 20644 -194: ok 20645 -194: ok 20646 -194: ok 20647 -194: ok 20648 -194: ok 20649 -194: ok 20650 -194: ok 20651 -194: ok 20652 -194: ok 20653 -194: ok 20654 -194: ok 20655 -194: ok 20656 -194: ok 20657 -194: ok 20658 -194: ok 20659 -194: ok 20660 -194: ok 20661 -194: ok 20662 -194: ok 20663 -194: ok 20664 -194: ok 20665 -194: ok 20666 -194: ok 20667 -194: ok 20668 -194: ok 20669 -194: ok 20670 -194: ok 20671 -194: ok 20672 -194: ok 20673 -194: ok 20674 -194: ok 20675 -194: ok 20676 -194: ok 20677 -194: ok 20678 -194: ok 20679 -194: ok 20680 -194: ok 20681 -194: ok 20682 -194: ok 20683 -194: ok 20684 -194: ok 20685 -194: ok 20686 -194: ok 20687 -194: ok 20688 -194: ok 20689 -194: ok 20690 -194: ok 20691 -194: ok 20692 -194: ok 20693 -194: ok 20694 -194: ok 20695 -194: ok 20696 -194: ok 20697 -194: ok 20698 -194: ok 20699 -194: ok 20700 -194: ok 20701 -194: ok 20702 -194: ok 20703 -194: ok 20704 -194: ok 20705 -194: ok 20706 -194: ok 20707 -194: ok 20708 -194: ok 20709 -194: ok 20710 -194: ok 20711 -194: ok 20712 -194: ok 20713 -194: ok 20714 -194: ok 20715 -194: ok 20716 -194: ok 20717 -194: ok 20718 -194: ok 20719 -194: ok 20720 -194: ok 20721 -194: ok 20722 -194: ok 20723 -194: ok 20724 -194: ok 20725 -194: ok 20726 -194: ok 20727 -194: ok 20728 -194: ok 20729 -194: ok 20730 -194: ok 20731 -194: ok 20732 -194: ok 20733 -194: ok 20734 -194: ok 20735 -194: ok 20736 -194: ok 20737 -194: ok 20738 -194: ok 20739 -194: ok 20740 -194: ok 20741 -194: ok 20742 -194: ok 20743 -194: ok 20744 -194: ok 20745 -194: ok 20746 -194: ok 20747 -194: ok 20748 -194: ok 20749 -194: ok 20750 -194: ok 20751 -194: ok 20752 -194: ok 20753 -194: ok 20754 -194: ok 20755 -194: ok 20756 -194: ok 20757 -194: ok 20758 -194: ok 20759 -194: ok 20760 -194: ok 20761 -194: ok 20762 -194: ok 20763 -194: ok 20764 -194: ok 20765 -194: ok 20766 -194: ok 20767 -194: ok 20768 -194: ok 20769 -194: ok 20770 -194: ok 20771 -194: ok 20772 -194: ok 20773 -194: ok 20774 -194: ok 20775 -194: ok 20776 -194: ok 20777 -194: ok 20778 -194: ok 20779 -194: ok 20780 -194: ok 20781 -194: ok 20782 -194: ok 20783 -194: ok 20784 -194: ok 20785 -194: ok 20786 -194: ok 20787 -194: ok 20788 -194: ok 20789 -194: ok 20790 -194: ok 20791 -194: ok 20792 -194: ok 20793 -194: ok 20794 -194: ok 20795 -194: ok 20796 -194: ok 20797 -194: ok 20798 -194: ok 20799 -194: ok 20800 -194: ok 20801 -194: ok 20802 -194: ok 20803 -194: ok 20804 -194: ok 20805 -194: ok 20806 -194: ok 20807 -194: ok 20808 -194: ok 20809 -194: ok 20810 -194: ok 20811 -194: ok 20812 -194: ok 20813 -194: ok 20814 -194: ok 20815 -194: ok 20816 -194: ok 20817 -194: ok 20818 -194: ok 20819 -194: ok 20820 -194: ok 20821 -194: ok 20822 -194: ok 20823 -194: ok 20824 -194: ok 20825 -194: ok 20826 -194: ok 20827 -194: ok 20828 -194: ok 20829 -194: ok 20830 -194: ok 20831 -194: ok 20832 -194: ok 20833 -194: ok 20834 -194: ok 20835 -194: ok 20836 -194: ok 20837 -194: ok 20838 -194: ok 20839 -194: ok 20840 -194: ok 20841 -194: ok 20842 -194: ok 20843 -194: ok 20844 -194: ok 20845 -194: ok 20846 -194: ok 20847 -194: ok 20848 -194: ok 20849 -194: ok 20850 -194: ok 20851 -194: ok 20852 -194: ok 20853 -194: ok 20854 -194: ok 20855 -194: ok 20856 -194: ok 20857 -194: ok 20858 -194: ok 20859 -194: ok 20860 -194: ok 20861 -194: ok 20862 -194: ok 20863 -194: ok 20864 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20931 -194: ok 20932 -194: ok 20933 -194: ok 20934 -194: ok 20935 -194: ok 20936 -194: ok 20937 -194: ok 20938 -194: ok 20939 -194: ok 20940 -194: ok 20941 -194: ok 20942 -194: ok 20943 -194: ok 20944 -194: ok 20945 -194: ok 20946 -194: ok 20947 -194: ok 20948 -194: ok 20949 -194: ok 20950 -194: ok 20951 -194: ok 20952 -194: ok 20953 -194: ok 20954 -194: ok 20955 -194: ok 20956 -194: ok 20957 -194: ok 20958 -194: ok 20959 -194: ok 20960 -194: ok 20961 -194: ok 20962 -194: ok 20963 -194: ok 20964 -194: ok 20965 -194: ok 20966 -194: ok 20967 -194: ok 20968 -194: ok 20969 -194: ok 20970 -194: ok 20971 -194: ok 20972 -194: ok 20973 -194: ok 20974 -194: ok 20975 -194: ok 20976 -194: ok 20977 -194: ok 20978 -194: ok 20979 -194: ok 20980 -194: ok 20981 -194: ok 20982 -194: ok 20983 -194: ok 20984 -194: ok 20985 -194: ok 20986 -194: ok 20987 -194: ok 20988 -194: ok 20989 -194: ok 20990 -194: ok 20991 -194: ok 20992 -194: ok 20993 -194: ok 20994 -194: ok 20995 -194: ok 20996 -194: ok 20997 -194: ok 20998 -194: ok 20999 -194: ok 21000 -194: ok 21001 -194: ok 21002 -194: ok 21003 -194: ok 21004 -194: ok 21005 -194: ok 21006 -194: ok 21007 -194: ok 21008 -194: ok 21009 -194: ok 21010 -194: ok 21011 -194: ok 21012 -194: ok 21013 -194: ok 21014 -194: ok 21015 -194: ok 21016 -194: ok 21017 -194: ok 21018 -194: ok 21019 -194: ok 21020 -194: ok 21021 -194: ok 21022 -194: ok 21023 -194: ok 21024 -194: ok 21025 -194: ok 21026 -194: ok 21027 -194: ok 21028 -194: ok 21029 -194: ok 21030 -194: ok 21031 -194: ok 21032 -194: ok 21033 -194: ok 21034 -194: ok 21035 -194: ok 21036 -194: ok 21037 -194: ok 21038 -194: ok 21039 -194: ok 21040 -194: ok 21041 -194: ok 21042 -194: ok 21043 -194: ok 21044 -194: ok 21045 -194: ok 21046 -194: ok 21047 -194: ok 21048 -194: ok 21049 -194: ok 21050 -194: ok 21051 -194: ok 21052 -194: ok 21053 -194: ok 21054 -194: ok 21055 -194: ok 21056 -194: ok 21057 -194: ok 21058 -194: ok 21059 -194: ok 21060 -194: ok 21061 -194: ok 21062 -194: ok 21063 -194: ok 21064 -194: ok 21065 -194: ok 21066 -194: ok 21067 -194: ok 21068 -194: ok 21069 -194: ok 21070 -194: ok 21071 -194: ok 21072 -194: ok 21073 -194: ok 21074 -194: ok 21075 -194: ok 21076 -194: ok 21077 -194: ok 21078 -194: ok 21079 -194: ok 21080 -194: ok 21081 -194: ok 21082 -194: ok 21083 -194: ok 21084 -194: ok 21085 -194: ok 21086 -194: ok 21087 -194: ok 21088 -194: ok 21089 -194: ok 21090 -194: ok 21091 -194: ok 21092 -194: ok 21093 -194: ok 21094 -194: ok 21095 -194: ok 21096 -194: ok 21097 -194: ok 21098 -194: ok 21099 -194: ok 21100 -194: ok 21101 -194: ok 21102 -194: ok 21103 -194: ok 21104 -194: ok 21105 -194: ok 21106 -194: ok 21107 -194: ok 21108 -194: ok 21109 -194: ok 21110 -194: ok 21111 -194: ok 21112 -194: ok 21113 -194: ok 21114 -194: ok 21115 -194: ok 21116 -194: ok 21117 -194: ok 21118 -194: ok 21119 -194: ok 21120 -194: ok 21121 -194: ok 21122 -194: ok 21123 -194: ok 21124 -194: ok 21125 -194: ok 21126 -194: ok 21127 -194: ok 21128 -194: ok 21129 -194: ok 21130 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21197 -194: ok 21198 -194: ok 21199 -194: ok 21200 -194: ok 21201 -194: ok 21202 -194: ok 21203 -194: ok 21204 -194: ok 21205 -194: ok 21206 -194: ok 21207 -194: ok 21208 -194: ok 21209 -194: ok 21210 -194: ok 21211 -194: ok 21212 -194: ok 21213 -194: ok 21214 -194: ok 21215 -194: ok 21216 -194: ok 21217 -194: ok 21218 -194: ok 21219 -194: ok 21220 -194: ok 21221 -194: ok 21222 -194: ok 21223 -194: ok 21224 -194: ok 21225 -194: ok 21226 -194: ok 21227 -194: ok 21228 -194: ok 21229 -194: ok 21230 -194: ok 21231 -194: ok 21232 -194: ok 21233 -194: ok 21234 -194: ok 21235 -194: ok 21236 -194: ok 21237 -194: ok 21238 -194: ok 21239 -194: ok 21240 -194: ok 21241 -194: ok 21242 -194: ok 21243 -194: ok 21244 -194: ok 21245 -194: ok 21246 -194: ok 21247 -194: ok 21248 -194: ok 21249 -194: ok 21250 -194: ok 21251 -194: ok 21252 -194: ok 21253 -194: ok 21254 -194: ok 21255 -194: ok 21256 -194: ok 21257 -194: ok 21258 -194: ok 21259 -194: ok 21260 -194: ok 21261 -194: ok 21262 -194: ok 21263 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21995 -194: ok 21996 -194: ok 21997 -194: ok 21998 -194: ok 21999 -194: ok 22000 -194: ok 22001 -194: ok 22002 -194: ok 22003 -194: ok 22004 -194: ok 22005 -194: ok 22006 -194: ok 22007 -194: ok 22008 -194: ok 22009 -194: ok 22010 -194: ok 22011 -194: ok 22012 -194: ok 22013 -194: ok 22014 -194: ok 22015 -194: ok 22016 -194: ok 22017 -194: ok 22018 -194: ok 22019 -194: ok 22020 -194: ok 22021 -194: ok 22022 -194: ok 22023 -194: ok 22024 -194: ok 22025 -194: ok 22026 -194: ok 22027 -194: ok 22028 -194: ok 22029 -194: ok 22030 -194: ok 22031 -194: ok 22032 -194: ok 22033 -194: ok 22034 -194: ok 22035 -194: ok 22036 -194: ok 22037 -194: ok 22038 -194: ok 22039 -194: ok 22040 -194: ok 22041 -194: ok 22042 -194: ok 22043 -194: ok 22044 -194: ok 22045 -194: ok 22046 -194: ok 22047 -194: ok 22048 -194: ok 22049 -194: ok 22050 -194: ok 22051 -194: ok 22052 -194: ok 22053 -194: ok 22054 -194: ok 22055 -194: ok 22056 -194: ok 22057 -194: ok 22058 -194: ok 22059 -194: ok 22060 -194: ok 22061 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22128 -194: ok 22129 -194: ok 22130 -194: ok 22131 -194: ok 22132 -194: ok 22133 -194: ok 22134 -194: ok 22135 -194: ok 22136 -194: ok 22137 -194: ok 22138 -194: ok 22139 -194: ok 22140 -194: ok 22141 -194: ok 22142 -194: ok 22143 -194: ok 22144 -194: ok 22145 -194: ok 22146 -194: ok 22147 -194: ok 22148 -194: ok 22149 -194: ok 22150 -194: ok 22151 -194: ok 22152 -194: ok 22153 -194: ok 22154 -194: ok 22155 -194: ok 22156 -194: ok 22157 -194: ok 22158 -194: ok 22159 -194: ok 22160 -194: ok 22161 -194: ok 22162 -194: ok 22163 -194: ok 22164 -194: ok 22165 -194: ok 22166 -194: ok 22167 -194: ok 22168 -194: ok 22169 -194: ok 22170 -194: ok 22171 -194: ok 22172 -194: ok 22173 -194: ok 22174 -194: ok 22175 -194: ok 22176 -194: ok 22177 -194: ok 22178 -194: ok 22179 -194: ok 22180 -194: ok 22181 -194: ok 22182 -194: ok 22183 -194: ok 22184 -194: ok 22185 -194: ok 22186 -194: ok 22187 -194: ok 22188 -194: ok 22189 -194: ok 22190 -194: ok 22191 -194: ok 22192 -194: ok 22193 -194: ok 22194 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22261 -194: ok 22262 -194: ok 22263 -194: ok 22264 -194: ok 22265 -194: ok 22266 -194: ok 22267 -194: ok 22268 -194: ok 22269 -194: ok 22270 -194: ok 22271 -194: ok 22272 -194: ok 22273 -194: ok 22274 -194: ok 22275 -194: ok 22276 -194: ok 22277 -194: ok 22278 -194: ok 22279 -194: ok 22280 -194: ok 22281 -194: ok 22282 -194: ok 22283 -194: ok 22284 -194: ok 22285 -194: ok 22286 -194: ok 22287 -194: ok 22288 -194: ok 22289 -194: ok 22290 -194: ok 22291 -194: ok 22292 -194: ok 22293 -194: ok 22294 -194: ok 22295 -194: ok 22296 -194: ok 22297 -194: ok 22298 -194: ok 22299 -194: ok 22300 -194: ok 22301 -194: ok 22302 -194: ok 22303 -194: ok 22304 -194: ok 22305 -194: ok 22306 -194: ok 22307 -194: ok 22308 -194: ok 22309 -194: ok 22310 -194: ok 22311 -194: ok 22312 -194: ok 22313 -194: ok 22314 -194: ok 22315 -194: ok 22316 -194: ok 22317 -194: ok 22318 -194: ok 22319 -194: ok 22320 -194: ok 22321 -194: ok 22322 -194: ok 22323 -194: ok 22324 -194: ok 22325 -194: ok 22326 -194: ok 22327 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23591 -194: ok 23592 -194: ok 23593 -194: ok 23594 -194: ok 23595 -194: ok 23596 -194: ok 23597 -194: ok 23598 -194: ok 23599 -194: ok 23600 -194: ok 23601 -194: ok 23602 -194: ok 23603 -194: ok 23604 -194: ok 23605 -194: ok 23606 -194: ok 23607 -194: ok 23608 -194: ok 23609 -194: ok 23610 -194: ok 23611 -194: ok 23612 -194: ok 23613 -194: ok 23614 -194: ok 23615 -194: ok 23616 -194: ok 23617 -194: ok 23618 -194: ok 23619 -194: ok 23620 -194: ok 23621 -194: ok 23622 -194: ok 23623 -194: ok 23624 -194: ok 23625 -194: ok 23626 -194: ok 23627 -194: ok 23628 -194: ok 23629 -194: ok 23630 -194: ok 23631 -194: ok 23632 -194: ok 23633 -194: ok 23634 -194: ok 23635 -194: ok 23636 -194: ok 23637 -194: ok 23638 -194: ok 23639 -194: ok 23640 -194: ok 23641 -194: ok 23642 -194: ok 23643 -194: ok 23644 -194: ok 23645 -194: ok 23646 -194: ok 23647 -194: ok 23648 -194: ok 23649 -194: ok 23650 -194: ok 23651 -194: ok 23652 -194: ok 23653 -194: ok 23654 -194: ok 23655 -194: ok 23656 -194: ok 23657 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27182 -194: ok 27183 -194: ok 27184 -194: ok 27185 -194: ok 27186 -194: ok 27187 -194: ok 27188 -194: ok 27189 -194: ok 27190 -194: ok 27191 -194: ok 27192 -194: ok 27193 -194: ok 27194 -194: ok 27195 -194: ok 27196 -194: ok 27197 -194: ok 27198 -194: ok 27199 -194: ok 27200 -194: ok 27201 -194: ok 27202 -194: ok 27203 -194: ok 27204 -194: ok 27205 -194: ok 27206 -194: ok 27207 -194: ok 27208 -194: ok 27209 -194: ok 27210 -194: ok 27211 -194: ok 27212 -194: ok 27213 -194: ok 27214 -194: ok 27215 -194: ok 27216 -194: ok 27217 -194: ok 27218 -194: ok 27219 -194: ok 27220 -194: ok 27221 -194: ok 27222 -194: ok 27223 -194: ok 27224 -194: ok 27225 -194: ok 27226 -194: ok 27227 -194: ok 27228 -194: ok 27229 -194: ok 27230 -194: ok 27231 -194: ok 27232 -194: ok 27233 -194: ok 27234 -194: ok 27235 -194: ok 27236 -194: ok 27237 -194: ok 27238 -194: ok 27239 -194: ok 27240 -194: ok 27241 -194: ok 27242 -194: ok 27243 -194: ok 27244 -194: ok 27245 -194: ok 27246 -194: ok 27247 -194: ok 27248 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27315 -194: ok 27316 -194: ok 27317 -194: ok 27318 -194: ok 27319 -194: ok 27320 -194: ok 27321 -194: ok 27322 -194: ok 27323 -194: ok 27324 -194: ok 27325 -194: ok 27326 -194: ok 27327 -194: ok 27328 -194: ok 27329 -194: ok 27330 -194: ok 27331 -194: ok 27332 -194: ok 27333 -194: ok 27334 -194: ok 27335 -194: ok 27336 -194: ok 27337 -194: ok 27338 -194: ok 27339 -194: ok 27340 -194: ok 27341 -194: ok 27342 -194: ok 27343 -194: ok 27344 -194: ok 27345 -194: ok 27346 -194: ok 27347 -194: ok 27348 -194: ok 27349 -194: ok 27350 -194: ok 27351 -194: ok 27352 -194: ok 27353 -194: ok 27354 -194: ok 27355 -194: ok 27356 -194: ok 27357 -194: ok 27358 -194: ok 27359 -194: ok 27360 -194: ok 27361 -194: ok 27362 -194: ok 27363 -194: ok 27364 -194: ok 27365 -194: ok 27366 -194: ok 27367 -194: ok 27368 -194: ok 27369 -194: ok 27370 -194: ok 27371 -194: ok 27372 -194: ok 27373 -194: ok 27374 -194: ok 27375 -194: ok 27376 -194: ok 27377 -194: ok 27378 -194: ok 27379 -194: ok 27380 -194: ok 27381 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27448 -194: ok 27449 -194: ok 27450 -194: ok 27451 -194: ok 27452 -194: ok 27453 -194: ok 27454 -194: ok 27455 -194: ok 27456 -194: ok 27457 -194: ok 27458 -194: ok 27459 -194: ok 27460 -194: ok 27461 -194: ok 27462 -194: ok 27463 -194: ok 27464 -194: ok 27465 -194: ok 27466 -194: ok 27467 -194: ok 27468 -194: ok 27469 -194: ok 27470 -194: ok 27471 -194: ok 27472 -194: ok 27473 -194: ok 27474 -194: ok 27475 -194: ok 27476 -194: ok 27477 -194: ok 27478 -194: ok 27479 -194: ok 27480 -194: ok 27481 -194: ok 27482 -194: ok 27483 -194: ok 27484 -194: ok 27485 -194: ok 27486 -194: ok 27487 -194: ok 27488 -194: ok 27489 -194: ok 27490 -194: ok 27491 -194: ok 27492 -194: ok 27493 -194: ok 27494 -194: ok 27495 -194: ok 27496 -194: ok 27497 -194: ok 27498 -194: ok 27499 -194: ok 27500 -194: ok 27501 -194: ok 27502 -194: ok 27503 -194: ok 27504 -194: ok 27505 -194: ok 27506 -194: ok 27507 -194: ok 27508 -194: ok 27509 -194: ok 27510 -194: ok 27511 -194: ok 27512 -194: ok 27513 -194: ok 27514 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27581 -194: ok 27582 -194: ok 27583 -194: ok 27584 -194: ok 27585 -194: ok 27586 -194: ok 27587 -194: ok 27588 -194: ok 27589 -194: ok 27590 -194: ok 27591 -194: ok 27592 -194: ok 27593 -194: ok 27594 -194: ok 27595 -194: ok 27596 -194: ok 27597 -194: ok 27598 -194: ok 27599 -194: ok 27600 -194: ok 27601 -194: ok 27602 -194: ok 27603 -194: ok 27604 -194: ok 27605 -194: ok 27606 -194: ok 27607 -194: ok 27608 -194: ok 27609 -194: ok 27610 -194: ok 27611 -194: ok 27612 -194: ok 27613 -194: ok 27614 -194: ok 27615 -194: ok 27616 -194: ok 27617 -194: ok 27618 -194: ok 27619 -194: ok 27620 -194: ok 27621 -194: ok 27622 -194: ok 27623 -194: ok 27624 -194: ok 27625 -194: ok 27626 -194: ok 27627 -194: ok 27628 -194: ok 27629 -194: ok 27630 -194: ok 27631 -194: ok 27632 -194: ok 27633 -194: ok 27634 -194: ok 27635 -194: ok 27636 -194: ok 27637 -194: ok 27638 -194: ok 27639 -194: ok 27640 -194: ok 27641 -194: ok 27642 -194: ok 27643 -194: ok 27644 -194: ok 27645 -194: ok 27646 -194: ok 27647 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27714 -194: ok 27715 -194: ok 27716 -194: ok 27717 -194: ok 27718 -194: ok 27719 -194: ok 27720 -194: ok 27721 -194: ok 27722 -194: ok 27723 -194: ok 27724 -194: ok 27725 -194: ok 27726 -194: ok 27727 -194: ok 27728 -194: ok 27729 -194: ok 27730 -194: ok 27731 -194: ok 27732 -194: ok 27733 -194: ok 27734 -194: ok 27735 -194: ok 27736 -194: ok 27737 -194: ok 27738 -194: ok 27739 -194: ok 27740 -194: ok 27741 -194: ok 27742 -194: ok 27743 -194: ok 27744 -194: ok 27745 -194: ok 27746 -194: ok 27747 -194: ok 27748 -194: ok 27749 -194: ok 27750 -194: ok 27751 -194: ok 27752 -194: ok 27753 -194: ok 27754 -194: ok 27755 -194: ok 27756 -194: ok 27757 -194: ok 27758 -194: ok 27759 -194: ok 27760 -194: ok 27761 -194: ok 27762 -194: ok 27763 -194: ok 27764 -194: ok 27765 -194: ok 27766 -194: ok 27767 -194: ok 27768 -194: ok 27769 -194: ok 27770 -194: ok 27771 -194: ok 27772 -194: ok 27773 -194: ok 27774 -194: ok 27775 -194: ok 27776 -194: ok 27777 -194: ok 27778 -194: ok 27779 -194: ok 27780 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27847 -194: ok 27848 -194: ok 27849 -194: ok 27850 -194: ok 27851 -194: ok 27852 -194: ok 27853 -194: ok 27854 -194: ok 27855 -194: ok 27856 -194: ok 27857 -194: ok 27858 -194: ok 27859 -194: ok 27860 -194: ok 27861 -194: ok 27862 -194: ok 27863 -194: ok 27864 -194: ok 27865 -194: ok 27866 -194: ok 27867 -194: ok 27868 -194: ok 27869 -194: ok 27870 -194: ok 27871 -194: ok 27872 -194: ok 27873 -194: ok 27874 -194: ok 27875 -194: ok 27876 -194: ok 27877 -194: ok 27878 -194: ok 27879 -194: ok 27880 -194: ok 27881 -194: ok 27882 -194: ok 27883 -194: ok 27884 -194: ok 27885 -194: ok 27886 -194: ok 27887 -194: ok 27888 -194: ok 27889 -194: ok 27890 -194: ok 27891 -194: ok 27892 -194: ok 27893 -194: ok 27894 -194: ok 27895 -194: ok 27896 -194: ok 27897 -194: ok 27898 -194: ok 27899 -194: ok 27900 -194: ok 27901 -194: ok 27902 -194: ok 27903 -194: ok 27904 -194: ok 27905 -194: ok 27906 -194: ok 27907 -194: ok 27908 -194: ok 27909 -194: ok 27910 -194: ok 27911 -194: ok 27912 -194: ok 27913 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27980 -194: ok 27981 -194: ok 27982 -194: ok 27983 -194: ok 27984 -194: ok 27985 -194: ok 27986 -194: ok 27987 -194: ok 27988 -194: ok 27989 -194: ok 27990 -194: ok 27991 -194: ok 27992 -194: ok 27993 -194: ok 27994 -194: ok 27995 -194: ok 27996 -194: ok 27997 -194: ok 27998 -194: ok 27999 -194: ok 28000 -194: ok 28001 -194: ok 28002 -194: ok 28003 -194: ok 28004 -194: ok 28005 -194: ok 28006 -194: ok 28007 -194: ok 28008 -194: ok 28009 -194: ok 28010 -194: ok 28011 -194: ok 28012 -194: ok 28013 -194: ok 28014 -194: ok 28015 -194: ok 28016 -194: ok 28017 -194: ok 28018 -194: ok 28019 -194: ok 28020 -194: ok 28021 -194: ok 28022 -194: ok 28023 -194: ok 28024 -194: ok 28025 -194: ok 28026 -194: ok 28027 -194: ok 28028 -194: ok 28029 -194: ok 28030 -194: ok 28031 -194: ok 28032 -194: ok 28033 -194: ok 28034 -194: ok 28035 -194: ok 28036 -194: ok 28037 -194: ok 28038 -194: ok 28039 -194: ok 28040 -194: ok 28041 -194: ok 28042 -194: ok 28043 -194: ok 28044 -194: ok 28045 -194: ok 28046 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28113 -194: ok 28114 -194: ok 28115 -194: ok 28116 -194: ok 28117 -194: ok 28118 -194: ok 28119 -194: ok 28120 -194: ok 28121 -194: ok 28122 -194: ok 28123 -194: ok 28124 -194: ok 28125 -194: ok 28126 -194: ok 28127 -194: ok 28128 -194: ok 28129 -194: ok 28130 -194: ok 28131 -194: ok 28132 -194: ok 28133 -194: ok 28134 -194: ok 28135 -194: ok 28136 -194: ok 28137 -194: ok 28138 -194: ok 28139 -194: ok 28140 -194: ok 28141 -194: ok 28142 -194: ok 28143 -194: ok 28144 -194: ok 28145 -194: ok 28146 -194: ok 28147 -194: ok 28148 -194: ok 28149 -194: ok 28150 -194: ok 28151 -194: ok 28152 -194: ok 28153 -194: ok 28154 -194: ok 28155 -194: ok 28156 -194: ok 28157 -194: ok 28158 -194: ok 28159 -194: ok 28160 -194: ok 28161 -194: ok 28162 -194: ok 28163 -194: ok 28164 -194: ok 28165 -194: ok 28166 -194: ok 28167 -194: ok 28168 -194: ok 28169 -194: ok 28170 -194: ok 28171 -194: ok 28172 -194: ok 28173 -194: ok 28174 -194: ok 28175 -194: ok 28176 -194: ok 28177 -194: ok 28178 -194: ok 28179 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28246 -194: ok 28247 -194: ok 28248 -194: ok 28249 -194: ok 28250 -194: ok 28251 -194: ok 28252 -194: ok 28253 -194: ok 28254 -194: ok 28255 -194: ok 28256 -194: ok 28257 -194: ok 28258 -194: ok 28259 -194: ok 28260 -194: ok 28261 -194: ok 28262 -194: ok 28263 -194: ok 28264 -194: ok 28265 -194: ok 28266 -194: ok 28267 -194: ok 28268 -194: ok 28269 -194: ok 28270 -194: ok 28271 -194: ok 28272 -194: ok 28273 -194: ok 28274 -194: ok 28275 -194: ok 28276 -194: ok 28277 -194: ok 28278 -194: ok 28279 -194: ok 28280 -194: ok 28281 -194: ok 28282 -194: ok 28283 -194: ok 28284 -194: ok 28285 -194: ok 28286 -194: ok 28287 -194: ok 28288 -194: ok 28289 -194: ok 28290 -194: ok 28291 -194: ok 28292 -194: ok 28293 -194: ok 28294 -194: ok 28295 -194: ok 28296 -194: ok 28297 -194: ok 28298 -194: ok 28299 -194: ok 28300 -194: ok 28301 -194: ok 28302 -194: ok 28303 -194: ok 28304 -194: ok 28305 -194: ok 28306 -194: ok 28307 -194: ok 28308 -194: ok 28309 -194: ok 28310 -194: ok 28311 -194: ok 28312 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28379 -194: ok 28380 -194: ok 28381 -194: ok 28382 -194: ok 28383 -194: ok 28384 -194: ok 28385 -194: ok 28386 -194: ok 28387 -194: ok 28388 -194: ok 28389 -194: ok 28390 -194: ok 28391 -194: ok 28392 -194: ok 28393 -194: ok 28394 -194: ok 28395 -194: ok 28396 -194: ok 28397 -194: ok 28398 -194: ok 28399 -194: ok 28400 -194: ok 28401 -194: ok 28402 -194: ok 28403 -194: ok 28404 -194: ok 28405 -194: ok 28406 -194: ok 28407 -194: ok 28408 -194: ok 28409 -194: ok 28410 -194: ok 28411 -194: ok 28412 -194: ok 28413 -194: ok 28414 -194: ok 28415 -194: ok 28416 -194: ok 28417 -194: ok 28418 -194: ok 28419 -194: ok 28420 -194: ok 28421 -194: ok 28422 -194: ok 28423 -194: ok 28424 -194: ok 28425 -194: ok 28426 -194: ok 28427 -194: ok 28428 -194: ok 28429 -194: ok 28430 -194: ok 28431 -194: ok 28432 -194: ok 28433 -194: ok 28434 -194: ok 28435 -194: ok 28436 -194: ok 28437 -194: ok 28438 -194: ok 28439 -194: ok 28440 -194: ok 28441 -194: ok 28442 -194: ok 28443 -194: ok 28444 -194: ok 28445 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29177 -194: ok 29178 -194: ok 29179 -194: ok 29180 -194: ok 29181 -194: ok 29182 -194: ok 29183 -194: ok 29184 -194: ok 29185 -194: ok 29186 -194: ok 29187 -194: ok 29188 -194: ok 29189 -194: ok 29190 -194: ok 29191 -194: ok 29192 -194: ok 29193 -194: ok 29194 -194: ok 29195 -194: ok 29196 -194: ok 29197 -194: ok 29198 -194: ok 29199 -194: ok 29200 -194: ok 29201 -194: ok 29202 -194: ok 29203 -194: ok 29204 -194: ok 29205 -194: ok 29206 -194: ok 29207 -194: ok 29208 -194: ok 29209 -194: ok 29210 -194: ok 29211 -194: ok 29212 -194: ok 29213 -194: ok 29214 -194: ok 29215 -194: ok 29216 -194: ok 29217 -194: ok 29218 -194: ok 29219 -194: ok 29220 -194: ok 29221 -194: ok 29222 -194: ok 29223 -194: ok 29224 -194: ok 29225 -194: ok 29226 -194: ok 29227 -194: ok 29228 -194: ok 29229 -194: ok 29230 -194: ok 29231 -194: ok 29232 -194: ok 29233 -194: ok 29234 -194: ok 29235 -194: ok 29236 -194: ok 29237 -194: ok 29238 -194: ok 29239 -194: ok 29240 -194: ok 29241 -194: ok 29242 -194: ok 29243 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29310 -194: ok 29311 -194: ok 29312 -194: ok 29313 -194: ok 29314 -194: ok 29315 -194: ok 29316 -194: ok 29317 -194: ok 29318 -194: ok 29319 -194: ok 29320 -194: ok 29321 -194: ok 29322 -194: ok 29323 -194: ok 29324 -194: ok 29325 -194: ok 29326 -194: ok 29327 -194: ok 29328 -194: ok 29329 -194: ok 29330 -194: ok 29331 -194: ok 29332 -194: ok 29333 -194: ok 29334 -194: ok 29335 -194: ok 29336 -194: ok 29337 -194: ok 29338 -194: ok 29339 -194: ok 29340 -194: ok 29341 -194: ok 29342 -194: ok 29343 -194: ok 29344 -194: ok 29345 -194: ok 29346 -194: ok 29347 -194: ok 29348 -194: ok 29349 -194: ok 29350 -194: ok 29351 -194: ok 29352 -194: ok 29353 -194: ok 29354 -194: ok 29355 -194: ok 29356 -194: ok 29357 -194: ok 29358 -194: ok 29359 -194: ok 29360 -194: ok 29361 -194: ok 29362 -194: ok 29363 -194: ok 29364 -194: ok 29365 -194: ok 29366 -194: ok 29367 -194: ok 29368 -194: ok 29369 -194: ok 29370 -194: ok 29371 -194: ok 29372 -194: ok 29373 -194: ok 29374 -194: ok 29375 -194: ok 29376 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29443 -194: ok 29444 -194: ok 29445 -194: ok 29446 -194: ok 29447 -194: ok 29448 -194: ok 29449 -194: ok 29450 -194: ok 29451 -194: ok 29452 -194: ok 29453 -194: ok 29454 -194: ok 29455 -194: ok 29456 -194: ok 29457 -194: ok 29458 -194: ok 29459 -194: ok 29460 -194: ok 29461 -194: ok 29462 -194: ok 29463 -194: ok 29464 -194: ok 29465 -194: ok 29466 -194: ok 29467 -194: ok 29468 -194: ok 29469 -194: ok 29470 -194: ok 29471 -194: ok 29472 -194: ok 29473 -194: ok 29474 -194: ok 29475 -194: ok 29476 -194: ok 29477 -194: ok 29478 -194: ok 29479 -194: ok 29480 -194: ok 29481 -194: ok 29482 -194: ok 29483 -194: ok 29484 -194: ok 29485 -194: ok 29486 -194: ok 29487 -194: ok 29488 -194: ok 29489 -194: ok 29490 -194: ok 29491 -194: ok 29492 -194: ok 29493 -194: ok 29494 -194: ok 29495 -194: ok 29496 -194: ok 29497 -194: ok 29498 -194: ok 29499 -194: ok 29500 -194: ok 29501 -194: ok 29502 -194: ok 29503 -194: ok 29504 -194: ok 29505 -194: ok 29506 -194: ok 29507 -194: ok 29508 -194: ok 29509 -194: ok 29510 -194: ok 29511 -194: ok 29512 -194: ok 29513 -194: ok 29514 -194: ok 29515 -194: ok 29516 -194: ok 29517 -194: ok 29518 -194: ok 29519 -194: ok 29520 -194: ok 29521 -194: ok 29522 -194: ok 29523 -194: ok 29524 -194: ok 29525 -194: ok 29526 -194: ok 29527 -194: ok 29528 -194: ok 29529 -194: ok 29530 -194: ok 29531 -194: ok 29532 -194: ok 29533 -194: ok 29534 -194: ok 29535 -194: ok 29536 -194: ok 29537 -194: ok 29538 -194: ok 29539 -194: ok 29540 -194: ok 29541 -194: ok 29542 -194: ok 29543 -194: ok 29544 -194: ok 29545 -194: ok 29546 -194: ok 29547 -194: ok 29548 -194: ok 29549 -194: ok 29550 -194: ok 29551 -194: ok 29552 -194: ok 29553 -194: ok 29554 -194: ok 29555 -194: ok 29556 -194: ok 29557 -194: ok 29558 -194: ok 29559 -194: ok 29560 -194: ok 29561 -194: ok 29562 -194: ok 29563 -194: ok 29564 -194: ok 29565 -194: ok 29566 -194: ok 29567 -194: ok 29568 -194: ok 29569 -194: ok 29570 -194: ok 29571 -194: ok 29572 -194: ok 29573 -194: ok 29574 -194: ok 29575 -194: ok 29576 -194: ok 29577 -194: ok 29578 -194: ok 29579 -194: ok 29580 -194: ok 29581 -194: ok 29582 -194: ok 29583 -194: ok 29584 -194: ok 29585 -194: ok 29586 -194: ok 29587 -194: ok 29588 -194: ok 29589 -194: ok 29590 -194: ok 29591 -194: ok 29592 -194: ok 29593 -194: ok 29594 -194: ok 29595 -194: ok 29596 -194: ok 29597 -194: ok 29598 -194: ok 29599 -194: ok 29600 -194: ok 29601 -194: ok 29602 -194: ok 29603 -194: ok 29604 -194: ok 29605 -194: ok 29606 -194: ok 29607 -194: ok 29608 -194: ok 29609 -194: ok 29610 -194: ok 29611 -194: ok 29612 -194: ok 29613 -194: ok 29614 -194: ok 29615 -194: ok 29616 -194: ok 29617 -194: ok 29618 -194: ok 29619 -194: ok 29620 -194: ok 29621 -194: ok 29622 -194: ok 29623 -194: ok 29624 -194: ok 29625 -194: ok 29626 -194: ok 29627 -194: ok 29628 -194: ok 29629 -194: ok 29630 -194: ok 29631 -194: ok 29632 -194: ok 29633 -194: ok 29634 -194: ok 29635 -194: ok 29636 -194: ok 29637 -194: ok 29638 -194: ok 29639 -194: ok 29640 -194: ok 29641 -194: ok 29642 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29709 -194: ok 29710 -194: ok 29711 -194: ok 29712 -194: ok 29713 -194: ok 29714 -194: ok 29715 -194: ok 29716 -194: ok 29717 -194: ok 29718 -194: ok 29719 -194: ok 29720 -194: ok 29721 -194: ok 29722 -194: ok 29723 -194: ok 29724 -194: ok 29725 -194: ok 29726 -194: ok 29727 -194: ok 29728 -194: ok 29729 -194: ok 29730 -194: ok 29731 -194: ok 29732 -194: ok 29733 -194: ok 29734 -194: ok 29735 -194: ok 29736 -194: ok 29737 -194: ok 29738 -194: ok 29739 -194: ok 29740 -194: ok 29741 -194: ok 29742 -194: ok 29743 -194: ok 29744 -194: ok 29745 -194: ok 29746 -194: ok 29747 -194: ok 29748 -194: ok 29749 -194: ok 29750 -194: ok 29751 -194: ok 29752 -194: ok 29753 -194: ok 29754 -194: ok 29755 -194: ok 29756 -194: ok 29757 -194: ok 29758 -194: ok 29759 -194: ok 29760 -194: ok 29761 -194: ok 29762 -194: ok 29763 -194: ok 29764 -194: ok 29765 -194: ok 29766 -194: ok 29767 -194: ok 29768 -194: ok 29769 -194: ok 29770 -194: ok 29771 -194: ok 29772 -194: ok 29773 -194: ok 29774 -194: ok 29775 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29842 -194: ok 29843 -194: ok 29844 -194: ok 29845 -194: ok 29846 -194: ok 29847 -194: ok 29848 -194: ok 29849 -194: ok 29850 -194: ok 29851 -194: ok 29852 -194: ok 29853 -194: ok 29854 -194: ok 29855 -194: ok 29856 -194: ok 29857 -194: ok 29858 -194: ok 29859 -194: ok 29860 -194: ok 29861 -194: ok 29862 -194: ok 29863 -194: ok 29864 -194: ok 29865 -194: ok 29866 -194: ok 29867 -194: ok 29868 -194: ok 29869 -194: ok 29870 -194: ok 29871 -194: ok 29872 -194: ok 29873 -194: ok 29874 -194: ok 29875 -194: ok 29876 -194: ok 29877 -194: ok 29878 -194: ok 29879 -194: ok 29880 -194: ok 29881 -194: ok 29882 -194: ok 29883 -194: ok 29884 -194: ok 29885 -194: ok 29886 -194: ok 29887 -194: ok 29888 -194: ok 29889 -194: ok 29890 -194: ok 29891 -194: ok 29892 -194: ok 29893 -194: ok 29894 -194: ok 29895 -194: ok 29896 -194: ok 29897 -194: ok 29898 -194: ok 29899 -194: ok 29900 -194: ok 29901 -194: ok 29902 -194: ok 29903 -194: ok 29904 -194: ok 29905 -194: ok 29906 -194: ok 29907 -194: ok 29908 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30108 -194: ok 30109 -194: ok 30110 -194: ok 30111 -194: ok 30112 -194: ok 30113 -194: ok 30114 -194: ok 30115 -194: ok 30116 -194: ok 30117 -194: ok 30118 -194: ok 30119 -194: ok 30120 -194: ok 30121 -194: ok 30122 -194: ok 30123 -194: ok 30124 -194: ok 30125 -194: ok 30126 -194: ok 30127 -194: ok 30128 -194: ok 30129 -194: ok 30130 -194: ok 30131 -194: ok 30132 -194: ok 30133 -194: ok 30134 -194: ok 30135 -194: ok 30136 -194: ok 30137 -194: ok 30138 -194: ok 30139 -194: ok 30140 -194: ok 30141 -194: ok 30142 -194: ok 30143 -194: ok 30144 -194: ok 30145 -194: ok 30146 -194: ok 30147 -194: ok 30148 -194: ok 30149 -194: ok 30150 -194: ok 30151 -194: ok 30152 -194: ok 30153 -194: ok 30154 -194: ok 30155 -194: ok 30156 -194: ok 30157 -194: ok 30158 -194: ok 30159 -194: ok 30160 -194: ok 30161 -194: ok 30162 -194: ok 30163 -194: ok 30164 -194: ok 30165 -194: ok 30166 -194: ok 30167 -194: ok 30168 -194: ok 30169 -194: ok 30170 -194: ok 30171 -194: ok 30172 -194: ok 30173 -194: ok 30174 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30241 -194: ok 30242 -194: ok 30243 -194: ok 30244 -194: ok 30245 -194: ok 30246 -194: ok 30247 -194: ok 30248 -194: ok 30249 -194: ok 30250 -194: ok 30251 -194: ok 30252 -194: ok 30253 -194: ok 30254 -194: ok 30255 -194: ok 30256 -194: ok 30257 -194: ok 30258 -194: ok 30259 -194: ok 30260 -194: ok 30261 -194: ok 30262 -194: ok 30263 -194: ok 30264 -194: ok 30265 -194: ok 30266 -194: ok 30267 -194: ok 30268 -194: ok 30269 -194: ok 30270 -194: ok 30271 -194: ok 30272 -194: ok 30273 -194: ok 30274 -194: ok 30275 -194: ok 30276 -194: ok 30277 -194: ok 30278 -194: ok 30279 -194: ok 30280 -194: ok 30281 -194: ok 30282 -194: ok 30283 -194: ok 30284 -194: ok 30285 -194: ok 30286 -194: ok 30287 -194: ok 30288 -194: ok 30289 -194: ok 30290 -194: ok 30291 -194: ok 30292 -194: ok 30293 -194: ok 30294 -194: ok 30295 -194: ok 30296 -194: ok 30297 -194: ok 30298 -194: ok 30299 -194: ok 30300 -194: ok 30301 -194: ok 30302 -194: ok 30303 -194: ok 30304 -194: ok 30305 -194: ok 30306 -194: ok 30307 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30374 -194: ok 30375 -194: ok 30376 -194: ok 30377 -194: ok 30378 -194: ok 30379 -194: ok 30380 -194: ok 30381 -194: ok 30382 -194: ok 30383 -194: ok 30384 -194: ok 30385 -194: ok 30386 -194: ok 30387 -194: ok 30388 -194: ok 30389 -194: ok 30390 -194: ok 30391 -194: ok 30392 -194: ok 30393 -194: ok 30394 -194: ok 30395 -194: ok 30396 -194: ok 30397 -194: ok 30398 -194: ok 30399 -194: ok 30400 -194: ok 30401 -194: ok 30402 -194: ok 30403 -194: ok 30404 -194: ok 30405 -194: ok 30406 -194: ok 30407 -194: ok 30408 -194: ok 30409 -194: ok 30410 -194: ok 30411 -194: ok 30412 -194: ok 30413 -194: ok 30414 -194: ok 30415 -194: ok 30416 -194: ok 30417 -194: ok 30418 -194: ok 30419 -194: ok 30420 -194: ok 30421 -194: ok 30422 -194: ok 30423 -194: ok 30424 -194: ok 30425 -194: ok 30426 -194: ok 30427 -194: ok 30428 -194: ok 30429 -194: ok 30430 -194: ok 30431 -194: ok 30432 -194: ok 30433 -194: ok 30434 -194: ok 30435 -194: ok 30436 -194: ok 30437 -194: ok 30438 -194: ok 30439 -194: ok 30440 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30507 -194: ok 30508 -194: ok 30509 -194: ok 30510 -194: ok 30511 -194: ok 30512 -194: ok 30513 -194: ok 30514 -194: ok 30515 -194: ok 30516 -194: ok 30517 -194: ok 30518 -194: ok 30519 -194: ok 30520 -194: ok 30521 -194: ok 30522 -194: ok 30523 -194: ok 30524 -194: ok 30525 -194: ok 30526 -194: ok 30527 -194: ok 30528 -194: ok 30529 -194: ok 30530 -194: ok 30531 -194: ok 30532 -194: ok 30533 -194: ok 30534 -194: ok 30535 -194: ok 30536 -194: ok 30537 -194: ok 30538 -194: ok 30539 -194: ok 30540 -194: ok 30541 -194: ok 30542 -194: ok 30543 -194: ok 30544 -194: ok 30545 -194: ok 30546 -194: ok 30547 -194: ok 30548 -194: ok 30549 -194: ok 30550 -194: ok 30551 -194: ok 30552 -194: ok 30553 -194: ok 30554 -194: ok 30555 -194: ok 30556 -194: ok 30557 -194: ok 30558 -194: ok 30559 -194: ok 30560 -194: ok 30561 -194: ok 30562 -194: ok 30563 -194: ok 30564 -194: ok 30565 -194: ok 30566 -194: ok 30567 -194: ok 30568 -194: ok 30569 -194: ok 30570 -194: ok 30571 -194: ok 30572 -194: ok 30573 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30640 -194: ok 30641 -194: ok 30642 -194: ok 30643 -194: ok 30644 -194: ok 30645 -194: ok 30646 -194: ok 30647 -194: ok 30648 -194: ok 30649 -194: ok 30650 -194: ok 30651 -194: ok 30652 -194: ok 30653 -194: ok 30654 -194: ok 30655 -194: ok 30656 -194: ok 30657 -194: ok 30658 -194: ok 30659 -194: ok 30660 -194: ok 30661 -194: ok 30662 -194: ok 30663 -194: ok 30664 -194: ok 30665 -194: ok 30666 -194: ok 30667 -194: ok 30668 -194: ok 30669 -194: ok 30670 -194: ok 30671 -194: ok 30672 -194: ok 30673 -194: ok 30674 -194: ok 30675 -194: ok 30676 -194: ok 30677 -194: ok 30678 -194: ok 30679 -194: ok 30680 -194: ok 30681 -194: ok 30682 -194: ok 30683 -194: ok 30684 -194: ok 30685 -194: ok 30686 -194: ok 30687 -194: ok 30688 -194: ok 30689 -194: ok 30690 -194: ok 30691 -194: ok 30692 -194: ok 30693 -194: ok 30694 -194: ok 30695 -194: ok 30696 -194: ok 30697 -194: ok 30698 -194: ok 30699 -194: ok 30700 -194: ok 30701 -194: ok 30702 -194: ok 30703 -194: ok 30704 -194: ok 30705 -194: ok 30706 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30773 -194: ok 30774 -194: ok 30775 -194: ok 30776 -194: ok 30777 -194: ok 30778 -194: ok 30779 -194: ok 30780 -194: ok 30781 -194: ok 30782 -194: ok 30783 -194: ok 30784 -194: ok 30785 -194: ok 30786 -194: ok 30787 -194: ok 30788 -194: ok 30789 -194: ok 30790 -194: ok 30791 -194: ok 30792 -194: ok 30793 -194: ok 30794 -194: ok 30795 -194: ok 30796 -194: ok 30797 -194: ok 30798 -194: ok 30799 -194: ok 30800 -194: ok 30801 -194: ok 30802 -194: ok 30803 -194: ok 30804 -194: ok 30805 -194: ok 30806 -194: ok 30807 -194: ok 30808 -194: ok 30809 -194: ok 30810 -194: ok 30811 -194: ok 30812 -194: ok 30813 -194: ok 30814 -194: ok 30815 -194: ok 30816 -194: ok 30817 -194: ok 30818 -194: ok 30819 -194: ok 30820 -194: ok 30821 -194: ok 30822 -194: ok 30823 -194: ok 30824 -194: ok 30825 -194: ok 30826 -194: ok 30827 -194: ok 30828 -194: ok 30829 -194: ok 30830 -194: ok 30831 -194: ok 30832 -194: ok 30833 -194: ok 30834 -194: ok 30835 -194: ok 30836 -194: ok 30837 -194: ok 30838 -194: ok 30839 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31970 -194: ok 31971 -194: ok 31972 -194: ok 31973 -194: ok 31974 -194: ok 31975 -194: ok 31976 -194: ok 31977 -194: ok 31978 -194: ok 31979 -194: ok 31980 -194: ok 31981 -194: ok 31982 -194: ok 31983 -194: ok 31984 -194: ok 31985 -194: ok 31986 -194: ok 31987 -194: ok 31988 -194: ok 31989 -194: ok 31990 -194: ok 31991 -194: ok 31992 -194: ok 31993 -194: ok 31994 -194: ok 31995 -194: ok 31996 -194: ok 31997 -194: ok 31998 -194: ok 31999 -194: ok 32000 -194: ok 32001 -194: ok 32002 -194: ok 32003 -194: ok 32004 -194: ok 32005 -194: ok 32006 -194: ok 32007 -194: ok 32008 -194: ok 32009 -194: ok 32010 -194: ok 32011 -194: ok 32012 -194: ok 32013 -194: ok 32014 -194: ok 32015 -194: ok 32016 -194: ok 32017 -194: ok 32018 -194: ok 32019 -194: ok 32020 -194: ok 32021 -194: ok 32022 -194: ok 32023 -194: ok 32024 -194: ok 32025 -194: ok 32026 -194: ok 32027 -194: ok 32028 -194: ok 32029 -194: ok 32030 -194: ok 32031 -194: ok 32032 -194: ok 32033 -194: ok 32034 -194: ok 32035 -194: ok 32036 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34098 -194: ok 34099 -194: ok 34100 -194: ok 34101 -194: ok 34102 -194: ok 34103 -194: ok 34104 -194: ok 34105 -194: ok 34106 -194: ok 34107 -194: ok 34108 -194: ok 34109 -194: ok 34110 -194: ok 34111 -194: ok 34112 -194: ok 34113 -194: ok 34114 -194: ok 34115 -194: ok 34116 -194: ok 34117 -194: ok 34118 -194: ok 34119 -194: ok 34120 -194: ok 34121 -194: ok 34122 -194: ok 34123 -194: ok 34124 -194: ok 34125 -194: ok 34126 -194: ok 34127 -194: ok 34128 -194: ok 34129 -194: ok 34130 -194: ok 34131 -194: ok 34132 -194: ok 34133 -194: ok 34134 -194: ok 34135 -194: ok 34136 -194: ok 34137 -194: ok 34138 -194: ok 34139 -194: ok 34140 -194: ok 34141 -194: ok 34142 -194: ok 34143 -194: ok 34144 -194: ok 34145 -194: ok 34146 -194: ok 34147 -194: ok 34148 -194: ok 34149 -194: ok 34150 -194: ok 34151 -194: ok 34152 -194: ok 34153 -194: ok 34154 -194: ok 34155 -194: ok 34156 -194: ok 34157 -194: ok 34158 -194: ok 34159 -194: ok 34160 -194: ok 34161 -194: ok 34162 -194: ok 34163 -194: ok 34164 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34231 -194: ok 34232 -194: ok 34233 -194: ok 34234 -194: ok 34235 -194: ok 34236 -194: ok 34237 -194: ok 34238 -194: ok 34239 -194: ok 34240 -194: ok 34241 -194: ok 34242 -194: ok 34243 -194: ok 34244 -194: ok 34245 -194: ok 34246 -194: ok 34247 -194: ok 34248 -194: ok 34249 -194: ok 34250 -194: ok 34251 -194: ok 34252 -194: ok 34253 -194: ok 34254 -194: ok 34255 -194: ok 34256 -194: ok 34257 -194: ok 34258 -194: ok 34259 -194: ok 34260 -194: ok 34261 -194: ok 34262 -194: ok 34263 -194: ok 34264 -194: ok 34265 -194: ok 34266 -194: ok 34267 -194: ok 34268 -194: ok 34269 -194: ok 34270 -194: ok 34271 -194: ok 34272 -194: ok 34273 -194: ok 34274 -194: ok 34275 -194: ok 34276 -194: ok 34277 -194: ok 34278 -194: ok 34279 -194: ok 34280 -194: ok 34281 -194: ok 34282 -194: ok 34283 -194: ok 34284 -194: ok 34285 -194: ok 34286 -194: ok 34287 -194: ok 34288 -194: ok 34289 -194: ok 34290 -194: ok 34291 -194: ok 34292 -194: ok 34293 -194: ok 34294 -194: ok 34295 -194: ok 34296 -194: ok 34297 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34364 -194: ok 34365 -194: ok 34366 -194: ok 34367 -194: ok 34368 -194: ok 34369 -194: ok 34370 -194: ok 34371 -194: ok 34372 -194: ok 34373 -194: ok 34374 -194: ok 34375 -194: ok 34376 -194: ok 34377 -194: ok 34378 -194: ok 34379 -194: ok 34380 -194: ok 34381 -194: ok 34382 -194: ok 34383 -194: ok 34384 -194: ok 34385 -194: ok 34386 -194: ok 34387 -194: ok 34388 -194: ok 34389 -194: ok 34390 -194: ok 34391 -194: ok 34392 -194: ok 34393 -194: ok 34394 -194: ok 34395 -194: ok 34396 -194: ok 34397 -194: ok 34398 -194: ok 34399 -194: ok 34400 -194: ok 34401 -194: ok 34402 -194: ok 34403 -194: ok 34404 -194: ok 34405 -194: ok 34406 -194: ok 34407 -194: ok 34408 -194: ok 34409 -194: ok 34410 -194: ok 34411 -194: ok 34412 -194: ok 34413 -194: ok 34414 -194: ok 34415 -194: ok 34416 -194: ok 34417 -194: ok 34418 -194: ok 34419 -194: ok 34420 -194: ok 34421 -194: ok 34422 -194: ok 34423 -194: ok 34424 -194: ok 34425 -194: ok 34426 -194: ok 34427 -194: ok 34428 -194: ok 34429 -194: ok 34430 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34497 -194: ok 34498 -194: ok 34499 -194: ok 34500 -194: ok 34501 -194: ok 34502 -194: ok 34503 -194: ok 34504 -194: ok 34505 -194: ok 34506 -194: ok 34507 -194: ok 34508 -194: ok 34509 -194: ok 34510 -194: ok 34511 -194: ok 34512 -194: ok 34513 -194: ok 34514 -194: ok 34515 -194: ok 34516 -194: ok 34517 -194: ok 34518 -194: ok 34519 -194: ok 34520 -194: ok 34521 -194: ok 34522 -194: ok 34523 -194: ok 34524 -194: ok 34525 -194: ok 34526 -194: ok 34527 -194: ok 34528 -194: ok 34529 -194: ok 34530 -194: ok 34531 -194: ok 34532 -194: ok 34533 -194: ok 34534 -194: ok 34535 -194: ok 34536 -194: ok 34537 -194: ok 34538 -194: ok 34539 -194: ok 34540 -194: ok 34541 -194: ok 34542 -194: ok 34543 -194: ok 34544 -194: ok 34545 -194: ok 34546 -194: ok 34547 -194: ok 34548 -194: ok 34549 -194: ok 34550 -194: ok 34551 -194: ok 34552 -194: ok 34553 -194: ok 34554 -194: ok 34555 -194: ok 34556 -194: ok 34557 -194: ok 34558 -194: ok 34559 -194: ok 34560 -194: ok 34561 -194: ok 34562 -194: ok 34563 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34630 -194: ok 34631 -194: ok 34632 -194: ok 34633 -194: ok 34634 -194: ok 34635 -194: ok 34636 -194: ok 34637 -194: ok 34638 -194: ok 34639 -194: ok 34640 -194: ok 34641 -194: ok 34642 -194: ok 34643 -194: ok 34644 -194: ok 34645 -194: ok 34646 -194: ok 34647 -194: ok 34648 -194: ok 34649 -194: ok 34650 -194: ok 34651 -194: ok 34652 -194: ok 34653 -194: ok 34654 -194: ok 34655 -194: ok 34656 -194: ok 34657 -194: ok 34658 -194: ok 34659 -194: ok 34660 -194: ok 34661 -194: ok 34662 -194: ok 34663 -194: ok 34664 -194: ok 34665 -194: ok 34666 -194: ok 34667 -194: ok 34668 -194: ok 34669 -194: ok 34670 -194: ok 34671 -194: ok 34672 -194: ok 34673 -194: ok 34674 -194: ok 34675 -194: ok 34676 -194: ok 34677 -194: ok 34678 -194: ok 34679 -194: ok 34680 -194: ok 34681 -194: ok 34682 -194: ok 34683 -194: ok 34684 -194: ok 34685 -194: ok 34686 -194: ok 34687 -194: ok 34688 -194: ok 34689 -194: ok 34690 -194: ok 34691 -194: ok 34692 -194: ok 34693 -194: ok 34694 -194: ok 34695 -194: ok 34696 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34763 -194: ok 34764 -194: ok 34765 -194: ok 34766 -194: ok 34767 -194: ok 34768 -194: ok 34769 -194: ok 34770 -194: ok 34771 -194: ok 34772 -194: ok 34773 -194: ok 34774 -194: ok 34775 -194: ok 34776 -194: ok 34777 -194: ok 34778 -194: ok 34779 -194: ok 34780 -194: ok 34781 -194: ok 34782 -194: ok 34783 -194: ok 34784 -194: ok 34785 -194: ok 34786 -194: ok 34787 -194: ok 34788 -194: ok 34789 -194: ok 34790 -194: ok 34791 -194: ok 34792 -194: ok 34793 -194: ok 34794 -194: ok 34795 -194: ok 34796 -194: ok 34797 -194: ok 34798 -194: ok 34799 -194: ok 34800 -194: ok 34801 -194: ok 34802 -194: ok 34803 -194: ok 34804 -194: ok 34805 -194: ok 34806 -194: ok 34807 -194: ok 34808 -194: ok 34809 -194: ok 34810 -194: ok 34811 -194: ok 34812 -194: ok 34813 -194: ok 34814 -194: ok 34815 -194: ok 34816 -194: ok 34817 -194: ok 34818 -194: ok 34819 -194: ok 34820 -194: ok 34821 -194: ok 34822 -194: ok 34823 -194: ok 34824 -194: ok 34825 -194: ok 34826 -194: ok 34827 -194: ok 34828 -194: ok 34829 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34896 -194: ok 34897 -194: ok 34898 -194: ok 34899 -194: ok 34900 -194: ok 34901 -194: ok 34902 -194: ok 34903 -194: ok 34904 -194: ok 34905 -194: ok 34906 -194: ok 34907 -194: ok 34908 -194: ok 34909 -194: ok 34910 -194: ok 34911 -194: ok 34912 -194: ok 34913 -194: ok 34914 -194: ok 34915 -194: ok 34916 -194: ok 34917 -194: ok 34918 -194: ok 34919 -194: ok 34920 -194: ok 34921 -194: ok 34922 -194: ok 34923 -194: ok 34924 -194: ok 34925 -194: ok 34926 -194: ok 34927 -194: ok 34928 -194: ok 34929 -194: ok 34930 -194: ok 34931 -194: ok 34932 -194: ok 34933 -194: ok 34934 -194: ok 34935 -194: ok 34936 -194: ok 34937 -194: ok 34938 -194: ok 34939 -194: ok 34940 -194: ok 34941 -194: ok 34942 -194: ok 34943 -194: ok 34944 -194: ok 34945 -194: ok 34946 -194: ok 34947 -194: ok 34948 -194: ok 34949 -194: ok 34950 -194: ok 34951 -194: ok 34952 -194: ok 34953 -194: ok 34954 -194: ok 34955 -194: ok 34956 -194: ok 34957 -194: ok 34958 -194: ok 34959 -194: ok 34960 -194: ok 34961 -194: ok 34962 -194: ok 34963 -194: ok 34964 -194: ok 34965 -194: ok 34966 -194: ok 34967 -194: ok 34968 -194: ok 34969 -194: ok 34970 -194: ok 34971 -194: ok 34972 -194: ok 34973 -194: ok 34974 -194: ok 34975 -194: ok 34976 -194: ok 34977 -194: ok 34978 -194: ok 34979 -194: ok 34980 -194: ok 34981 -194: ok 34982 -194: ok 34983 -194: ok 34984 -194: ok 34985 -194: ok 34986 -194: ok 34987 -194: ok 34988 -194: ok 34989 -194: ok 34990 -194: ok 34991 -194: ok 34992 -194: ok 34993 -194: ok 34994 -194: ok 34995 -194: ok 34996 -194: ok 34997 -194: ok 34998 -194: ok 34999 -194: ok 35000 -194: ok 35001 -194: ok 35002 -194: ok 35003 -194: ok 35004 -194: ok 35005 -194: ok 35006 -194: ok 35007 -194: ok 35008 -194: ok 35009 -194: ok 35010 -194: ok 35011 -194: ok 35012 -194: ok 35013 -194: ok 35014 -194: ok 35015 -194: ok 35016 -194: ok 35017 -194: ok 35018 -194: ok 35019 -194: ok 35020 -194: ok 35021 -194: ok 35022 -194: ok 35023 -194: ok 35024 -194: ok 35025 -194: ok 35026 -194: ok 35027 -194: ok 35028 -194: ok 35029 -194: ok 35030 -194: ok 35031 -194: ok 35032 -194: ok 35033 -194: ok 35034 -194: ok 35035 -194: ok 35036 -194: ok 35037 -194: ok 35038 -194: ok 35039 -194: ok 35040 -194: ok 35041 -194: ok 35042 -194: ok 35043 -194: ok 35044 -194: ok 35045 -194: ok 35046 -194: ok 35047 -194: ok 35048 -194: ok 35049 -194: ok 35050 -194: ok 35051 -194: ok 35052 -194: ok 35053 -194: ok 35054 -194: ok 35055 -194: ok 35056 -194: ok 35057 -194: ok 35058 -194: ok 35059 -194: ok 35060 -194: ok 35061 -194: ok 35062 -194: ok 35063 -194: ok 35064 -194: ok 35065 -194: ok 35066 -194: ok 35067 -194: ok 35068 -194: ok 35069 -194: ok 35070 -194: ok 35071 -194: ok 35072 -194: ok 35073 -194: ok 35074 -194: ok 35075 -194: ok 35076 -194: ok 35077 -194: ok 35078 -194: ok 35079 -194: ok 35080 -194: ok 35081 -194: ok 35082 -194: ok 35083 -194: ok 35084 -194: ok 35085 -194: ok 35086 -194: ok 35087 -194: ok 35088 -194: ok 35089 -194: ok 35090 -194: ok 35091 -194: ok 35092 -194: ok 35093 -194: ok 35094 -194: ok 35095 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35162 -194: ok 35163 -194: ok 35164 -194: ok 35165 -194: ok 35166 -194: ok 35167 -194: ok 35168 -194: ok 35169 -194: ok 35170 -194: ok 35171 -194: ok 35172 -194: ok 35173 -194: ok 35174 -194: ok 35175 -194: ok 35176 -194: ok 35177 -194: ok 35178 -194: ok 35179 -194: ok 35180 -194: ok 35181 -194: ok 35182 -194: ok 35183 -194: ok 35184 -194: ok 35185 -194: ok 35186 -194: ok 35187 -194: ok 35188 -194: ok 35189 -194: ok 35190 -194: ok 35191 -194: ok 35192 -194: ok 35193 -194: ok 35194 -194: ok 35195 -194: ok 35196 -194: ok 35197 -194: ok 35198 -194: ok 35199 -194: ok 35200 -194: ok 35201 -194: ok 35202 -194: ok 35203 -194: ok 35204 -194: ok 35205 -194: ok 35206 -194: ok 35207 -194: ok 35208 -194: ok 35209 -194: ok 35210 -194: ok 35211 -194: ok 35212 -194: ok 35213 -194: ok 35214 -194: ok 35215 -194: ok 35216 -194: ok 35217 -194: ok 35218 -194: ok 35219 -194: ok 35220 -194: ok 35221 -194: ok 35222 -194: ok 35223 -194: ok 35224 -194: ok 35225 -194: ok 35226 -194: ok 35227 -194: ok 35228 -194: ok 35229 -194: ok 35230 -194: ok 35231 -194: ok 35232 -194: ok 35233 -194: ok 35234 -194: ok 35235 -194: ok 35236 -194: ok 35237 -194: ok 35238 -194: ok 35239 -194: ok 35240 -194: ok 35241 -194: ok 35242 -194: ok 35243 -194: ok 35244 -194: ok 35245 -194: ok 35246 -194: ok 35247 -194: ok 35248 -194: ok 35249 -194: ok 35250 -194: ok 35251 -194: ok 35252 -194: ok 35253 -194: ok 35254 -194: ok 35255 -194: ok 35256 -194: ok 35257 -194: ok 35258 -194: ok 35259 -194: ok 35260 -194: ok 35261 -194: ok 35262 -194: ok 35263 -194: ok 35264 -194: ok 35265 -194: ok 35266 -194: ok 35267 -194: ok 35268 -194: ok 35269 -194: ok 35270 -194: ok 35271 -194: ok 35272 -194: ok 35273 -194: ok 35274 -194: ok 35275 -194: ok 35276 -194: ok 35277 -194: ok 35278 -194: ok 35279 -194: ok 35280 -194: ok 35281 -194: ok 35282 -194: ok 35283 -194: ok 35284 -194: ok 35285 -194: ok 35286 -194: ok 35287 -194: ok 35288 -194: ok 35289 -194: ok 35290 -194: ok 35291 -194: ok 35292 -194: ok 35293 -194: ok 35294 -194: ok 35295 -194: ok 35296 -194: ok 35297 -194: ok 35298 -194: ok 35299 -194: ok 35300 -194: ok 35301 -194: ok 35302 -194: ok 35303 -194: ok 35304 -194: ok 35305 -194: ok 35306 -194: ok 35307 -194: ok 35308 -194: ok 35309 -194: ok 35310 -194: ok 35311 -194: ok 35312 -194: ok 35313 -194: ok 35314 -194: ok 35315 -194: ok 35316 -194: ok 35317 -194: ok 35318 -194: ok 35319 -194: ok 35320 -194: ok 35321 -194: ok 35322 -194: ok 35323 -194: ok 35324 -194: ok 35325 -194: ok 35326 -194: ok 35327 -194: ok 35328 -194: ok 35329 -194: ok 35330 -194: ok 35331 -194: ok 35332 -194: ok 35333 -194: ok 35334 -194: ok 35335 -194: ok 35336 -194: ok 35337 -194: ok 35338 -194: ok 35339 -194: ok 35340 -194: ok 35341 -194: ok 35342 -194: ok 35343 -194: ok 35344 -194: ok 35345 -194: ok 35346 -194: ok 35347 -194: ok 35348 -194: ok 35349 -194: ok 35350 -194: ok 35351 -194: ok 35352 -194: ok 35353 -194: ok 35354 -194: ok 35355 -194: ok 35356 -194: ok 35357 -194: ok 35358 -194: ok 35359 -194: ok 35360 -194: ok 35361 -194: ok 35362 -194: ok 35363 -194: ok 35364 -194: ok 35365 -194: ok 35366 -194: ok 35367 -194: ok 35368 -194: ok 35369 -194: ok 35370 -194: ok 35371 -194: ok 35372 -194: ok 35373 -194: ok 35374 -194: ok 35375 -194: ok 35376 -194: ok 35377 -194: ok 35378 -194: ok 35379 -194: ok 35380 -194: ok 35381 -194: ok 35382 -194: ok 35383 -194: ok 35384 -194: ok 35385 -194: ok 35386 -194: ok 35387 -194: ok 35388 -194: ok 35389 -194: ok 35390 -194: ok 35391 -194: ok 35392 -194: ok 35393 -194: ok 35394 -194: ok 35395 -194: ok 35396 -194: ok 35397 -194: ok 35398 -194: ok 35399 -194: ok 35400 -194: ok 35401 -194: ok 35402 -194: ok 35403 -194: ok 35404 -194: ok 35405 -194: ok 35406 -194: ok 35407 -194: ok 35408 -194: ok 35409 -194: ok 35410 -194: ok 35411 -194: ok 35412 -194: ok 35413 -194: ok 35414 -194: ok 35415 -194: ok 35416 -194: ok 35417 -194: ok 35418 -194: ok 35419 -194: ok 35420 -194: ok 35421 -194: ok 35422 -194: ok 35423 -194: ok 35424 -194: ok 35425 -194: ok 35426 -194: ok 35427 -194: ok 35428 -194: ok 35429 -194: ok 35430 -194: ok 35431 -194: ok 35432 -194: ok 35433 -194: ok 35434 -194: ok 35435 -194: ok 35436 -194: ok 35437 -194: ok 35438 -194: ok 35439 -194: ok 35440 -194: ok 35441 -194: ok 35442 -194: ok 35443 -194: ok 35444 -194: ok 35445 -194: ok 35446 -194: ok 35447 -194: ok 35448 -194: ok 35449 -194: ok 35450 -194: ok 35451 -194: ok 35452 -194: ok 35453 -194: ok 35454 -194: ok 35455 -194: ok 35456 -194: ok 35457 -194: ok 35458 -194: ok 35459 -194: ok 35460 -194: ok 35461 -194: ok 35462 -194: ok 35463 -194: ok 35464 -194: ok 35465 -194: ok 35466 -194: ok 35467 -194: ok 35468 -194: ok 35469 -194: ok 35470 -194: ok 35471 -194: ok 35472 -194: ok 35473 -194: ok 35474 -194: ok 35475 -194: ok 35476 -194: ok 35477 -194: ok 35478 -194: ok 35479 -194: ok 35480 -194: ok 35481 -194: ok 35482 -194: ok 35483 -194: ok 35484 -194: ok 35485 -194: ok 35486 -194: ok 35487 -194: ok 35488 -194: ok 35489 -194: ok 35490 -194: ok 35491 -194: ok 35492 -194: ok 35493 -194: ok 35494 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35561 -194: ok 35562 -194: ok 35563 -194: ok 35564 -194: ok 35565 -194: ok 35566 -194: ok 35567 -194: ok 35568 -194: ok 35569 -194: ok 35570 -194: ok 35571 -194: ok 35572 -194: ok 35573 -194: ok 35574 -194: ok 35575 -194: ok 35576 -194: ok 35577 -194: ok 35578 -194: ok 35579 -194: ok 35580 -194: ok 35581 -194: ok 35582 -194: ok 35583 -194: ok 35584 -194: ok 35585 -194: ok 35586 -194: ok 35587 -194: ok 35588 -194: ok 35589 -194: ok 35590 -194: ok 35591 -194: ok 35592 -194: ok 35593 -194: ok 35594 -194: ok 35595 -194: ok 35596 -194: ok 35597 -194: ok 35598 -194: ok 35599 -194: ok 35600 -194: ok 35601 -194: ok 35602 -194: ok 35603 -194: ok 35604 -194: ok 35605 -194: ok 35606 -194: ok 35607 -194: ok 35608 -194: ok 35609 -194: ok 35610 -194: ok 35611 -194: ok 35612 -194: ok 35613 -194: ok 35614 -194: ok 35615 -194: ok 35616 -194: ok 35617 -194: ok 35618 -194: ok 35619 -194: ok 35620 -194: ok 35621 -194: ok 35622 -194: ok 35623 -194: ok 35624 -194: ok 35625 -194: ok 35626 -194: ok 35627 -194: ok 35628 -194: ok 35629 -194: ok 35630 -194: ok 35631 -194: ok 35632 -194: ok 35633 -194: ok 35634 -194: ok 35635 -194: ok 35636 -194: ok 35637 -194: ok 35638 -194: ok 35639 -194: ok 35640 -194: ok 35641 -194: ok 35642 -194: ok 35643 -194: ok 35644 -194: ok 35645 -194: ok 35646 -194: ok 35647 -194: ok 35648 -194: ok 35649 -194: ok 35650 -194: ok 35651 -194: ok 35652 -194: ok 35653 -194: ok 35654 -194: ok 35655 -194: ok 35656 -194: ok 35657 -194: ok 35658 -194: ok 35659 -194: ok 35660 -194: ok 35661 -194: ok 35662 -194: ok 35663 -194: ok 35664 -194: ok 35665 -194: ok 35666 -194: ok 35667 -194: ok 35668 -194: ok 35669 -194: ok 35670 -194: ok 35671 -194: ok 35672 -194: ok 35673 -194: ok 35674 -194: ok 35675 -194: ok 35676 -194: ok 35677 -194: ok 35678 -194: ok 35679 -194: ok 35680 -194: ok 35681 -194: ok 35682 -194: ok 35683 -194: ok 35684 -194: ok 35685 -194: ok 35686 -194: ok 35687 -194: ok 35688 -194: ok 35689 -194: ok 35690 -194: ok 35691 -194: ok 35692 -194: ok 35693 -194: ok 35694 -194: ok 35695 -194: ok 35696 -194: ok 35697 -194: ok 35698 -194: ok 35699 -194: ok 35700 -194: ok 35701 -194: ok 35702 -194: ok 35703 -194: ok 35704 -194: ok 35705 -194: ok 35706 -194: ok 35707 -194: ok 35708 -194: ok 35709 -194: ok 35710 -194: ok 35711 -194: ok 35712 -194: ok 35713 -194: ok 35714 -194: ok 35715 -194: ok 35716 -194: ok 35717 -194: ok 35718 -194: ok 35719 -194: ok 35720 -194: ok 35721 -194: ok 35722 -194: ok 35723 -194: ok 35724 -194: ok 35725 -194: ok 35726 -194: ok 35727 -194: ok 35728 -194: ok 35729 -194: ok 35730 -194: ok 35731 -194: ok 35732 -194: ok 35733 -194: ok 35734 -194: ok 35735 -194: ok 35736 -194: ok 35737 -194: ok 35738 -194: ok 35739 -194: ok 35740 -194: ok 35741 -194: ok 35742 -194: ok 35743 -194: ok 35744 -194: ok 35745 -194: ok 35746 -194: ok 35747 -194: ok 35748 -194: ok 35749 -194: ok 35750 -194: ok 35751 -194: ok 35752 -194: ok 35753 -194: ok 35754 -194: ok 35755 -194: ok 35756 -194: ok 35757 -194: ok 35758 -194: ok 35759 -194: ok 35760 -194: ok 35761 -194: ok 35762 -194: ok 35763 -194: ok 35764 -194: ok 35765 -194: ok 35766 -194: ok 35767 -194: ok 35768 -194: ok 35769 -194: ok 35770 -194: ok 35771 -194: ok 35772 -194: ok 35773 -194: ok 35774 -194: ok 35775 -194: ok 35776 -194: ok 35777 -194: ok 35778 -194: ok 35779 -194: ok 35780 -194: ok 35781 -194: ok 35782 -194: ok 35783 -194: ok 35784 -194: ok 35785 -194: ok 35786 -194: ok 35787 -194: ok 35788 -194: ok 35789 -194: ok 35790 -194: ok 35791 -194: ok 35792 -194: ok 35793 -194: ok 35794 -194: ok 35795 -194: ok 35796 -194: ok 35797 -194: ok 35798 -194: ok 35799 -194: ok 35800 -194: ok 35801 -194: ok 35802 -194: ok 35803 -194: ok 35804 -194: ok 35805 -194: ok 35806 -194: ok 35807 -194: ok 35808 -194: ok 35809 -194: ok 35810 -194: ok 35811 -194: ok 35812 -194: ok 35813 -194: ok 35814 -194: ok 35815 -194: ok 35816 -194: ok 35817 -194: ok 35818 -194: ok 35819 -194: ok 35820 -194: ok 35821 -194: ok 35822 -194: ok 35823 -194: ok 35824 -194: ok 35825 -194: ok 35826 -194: ok 35827 -194: ok 35828 -194: ok 35829 -194: ok 35830 -194: ok 35831 -194: ok 35832 -194: ok 35833 -194: ok 35834 -194: ok 35835 -194: ok 35836 -194: ok 35837 -194: ok 35838 -194: ok 35839 -194: ok 35840 -194: ok 35841 -194: ok 35842 -194: ok 35843 -194: ok 35844 -194: ok 35845 -194: ok 35846 -194: ok 35847 -194: ok 35848 -194: ok 35849 -194: ok 35850 -194: ok 35851 -194: ok 35852 -194: ok 35853 -194: ok 35854 -194: ok 35855 -194: ok 35856 -194: ok 35857 -194: ok 35858 -194: ok 35859 -194: ok 35860 -194: ok 35861 -194: ok 35862 -194: ok 35863 -194: ok 35864 -194: ok 35865 -194: ok 35866 -194: ok 35867 -194: ok 35868 -194: ok 35869 -194: ok 35870 -194: ok 35871 -194: ok 35872 -194: ok 35873 -194: ok 35874 -194: ok 35875 -194: ok 35876 -194: ok 35877 -194: ok 35878 -194: ok 35879 -194: ok 35880 -194: ok 35881 -194: ok 35882 -194: ok 35883 -194: ok 35884 -194: ok 35885 -194: ok 35886 -194: ok 35887 -194: ok 35888 -194: ok 35889 -194: ok 35890 -194: ok 35891 -194: ok 35892 -194: ok 35893 -194: ok 35894 -194: ok 35895 -194: ok 35896 -194: ok 35897 -194: ok 35898 -194: ok 35899 -194: ok 35900 -194: ok 35901 -194: ok 35902 -194: ok 35903 -194: ok 35904 -194: ok 35905 -194: ok 35906 -194: ok 35907 -194: ok 35908 -194: ok 35909 -194: ok 35910 -194: ok 35911 -194: ok 35912 -194: ok 35913 -194: ok 35914 -194: ok 35915 -194: ok 35916 -194: ok 35917 -194: ok 35918 -194: ok 35919 -194: ok 35920 -194: ok 35921 -194: ok 35922 -194: ok 35923 -194: ok 35924 -194: ok 35925 -194: ok 35926 -194: ok 35927 -194: ok 35928 -194: ok 35929 -194: ok 35930 -194: ok 35931 -194: ok 35932 -194: ok 35933 -194: ok 35934 -194: ok 35935 -194: ok 35936 -194: ok 35937 -194: ok 35938 -194: ok 35939 -194: ok 35940 -194: ok 35941 -194: ok 35942 -194: ok 35943 -194: ok 35944 -194: ok 35945 -194: ok 35946 -194: ok 35947 -194: ok 35948 -194: ok 35949 -194: ok 35950 -194: ok 35951 -194: ok 35952 -194: ok 35953 -194: ok 35954 -194: ok 35955 -194: ok 35956 -194: ok 35957 -194: ok 35958 -194: ok 35959 -194: ok 35960 -194: ok 35961 -194: ok 35962 -194: ok 35963 -194: ok 35964 -194: ok 35965 -194: ok 35966 -194: ok 35967 -194: ok 35968 -194: ok 35969 -194: ok 35970 -194: ok 35971 -194: ok 35972 -194: ok 35973 -194: ok 35974 -194: ok 35975 -194: ok 35976 -194: ok 35977 -194: ok 35978 -194: ok 35979 -194: ok 35980 -194: ok 35981 -194: ok 35982 -194: ok 35983 -194: ok 35984 -194: ok 35985 -194: ok 35986 -194: ok 35987 -194: ok 35988 -194: ok 35989 -194: ok 35990 -194: ok 35991 -194: ok 35992 -194: ok 35993 -194: ok 35994 -194: ok 35995 -194: ok 35996 -194: ok 35997 -194: ok 35998 -194: ok 35999 -194: ok 36000 -194: ok 36001 -194: ok 36002 -194: ok 36003 -194: ok 36004 -194: ok 36005 -194: ok 36006 -194: ok 36007 -194: ok 36008 -194: ok 36009 -194: ok 36010 -194: ok 36011 -194: ok 36012 -194: ok 36013 -194: ok 36014 -194: ok 36015 -194: ok 36016 -194: ok 36017 -194: ok 36018 -194: ok 36019 -194: ok 36020 -194: ok 36021 -194: ok 36022 -194: ok 36023 -194: ok 36024 -194: ok 36025 -194: ok 36026 -194: ok 36027 -194: ok 36028 -194: ok 36029 -194: ok 36030 -194: ok 36031 -194: ok 36032 -194: ok 36033 -194: ok 36034 -194: ok 36035 -194: ok 36036 -194: ok 36037 -194: ok 36038 -194: ok 36039 -194: ok 36040 -194: ok 36041 -194: ok 36042 -194: ok 36043 -194: ok 36044 -194: ok 36045 -194: ok 36046 -194: ok 36047 -194: ok 36048 -194: ok 36049 -194: ok 36050 -194: ok 36051 -194: ok 36052 -194: ok 36053 -194: ok 36054 -194: ok 36055 -194: ok 36056 -194: ok 36057 -194: ok 36058 -194: ok 36059 -194: ok 36060 -194: ok 36061 -194: ok 36062 -194: ok 36063 -194: ok 36064 -194: ok 36065 -194: ok 36066 -194: ok 36067 -194: ok 36068 -194: ok 36069 -194: ok 36070 -194: ok 36071 -194: ok 36072 -194: ok 36073 -194: ok 36074 -194: ok 36075 -194: ok 36076 -194: ok 36077 -194: ok 36078 -194: ok 36079 -194: ok 36080 -194: ok 36081 -194: ok 36082 -194: ok 36083 -194: ok 36084 -194: ok 36085 -194: ok 36086 -194: ok 36087 -194: ok 36088 -194: ok 36089 -194: ok 36090 -194: ok 36091 -194: ok 36092 -194: ok 36093 -194: ok 36094 -194: ok 36095 -194: ok 36096 -194: ok 36097 -194: ok 36098 -194: ok 36099 -194: ok 36100 -194: ok 36101 -194: ok 36102 -194: ok 36103 -194: ok 36104 -194: ok 36105 -194: ok 36106 -194: ok 36107 -194: ok 36108 -194: ok 36109 -194: ok 36110 -194: ok 36111 -194: ok 36112 -194: ok 36113 -194: ok 36114 -194: ok 36115 -194: ok 36116 -194: ok 36117 -194: ok 36118 -194: ok 36119 -194: ok 36120 -194: ok 36121 -194: ok 36122 -194: ok 36123 -194: ok 36124 -194: ok 36125 -194: ok 36126 -194: ok 36127 -194: ok 36128 -194: ok 36129 -194: ok 36130 -194: ok 36131 -194: ok 36132 -194: ok 36133 -194: ok 36134 -194: ok 36135 -194: ok 36136 -194: ok 36137 -194: ok 36138 -194: ok 36139 -194: ok 36140 -194: ok 36141 -194: ok 36142 -194: ok 36143 -194: ok 36144 -194: ok 36145 -194: ok 36146 -194: ok 36147 -194: ok 36148 -194: ok 36149 -194: ok 36150 -194: ok 36151 -194: ok 36152 -194: ok 36153 -194: ok 36154 -194: ok 36155 -194: ok 36156 -194: ok 36157 -194: ok 36158 -194: ok 36159 -194: ok 36160 -194: ok 36161 -194: ok 36162 -194: ok 36163 -194: ok 36164 -194: ok 36165 -194: ok 36166 -194: ok 36167 -194: ok 36168 -194: ok 36169 -194: ok 36170 -194: ok 36171 -194: ok 36172 -194: ok 36173 -194: ok 36174 -194: ok 36175 -194: ok 36176 -194: ok 36177 -194: ok 36178 -194: ok 36179 -194: ok 36180 -194: ok 36181 -194: ok 36182 -194: ok 36183 -194: ok 36184 -194: ok 36185 -194: ok 36186 -194: ok 36187 -194: ok 36188 -194: ok 36189 -194: ok 36190 -194: ok 36191 -194: ok 36192 -194: ok 36193 -194: ok 36194 -194: ok 36195 -194: ok 36196 -194: ok 36197 -194: ok 36198 -194: ok 36199 -194: ok 36200 -194: ok 36201 -194: ok 36202 -194: ok 36203 -194: ok 36204 -194: ok 36205 -194: ok 36206 -194: ok 36207 -194: ok 36208 -194: ok 36209 -194: ok 36210 -194: ok 36211 -194: ok 36212 -194: ok 36213 -194: ok 36214 -194: ok 36215 -194: ok 36216 -194: ok 36217 -194: ok 36218 -194: ok 36219 -194: ok 36220 -194: ok 36221 -194: ok 36222 -194: ok 36223 -194: ok 36224 -194: ok 36225 -194: ok 36226 -194: ok 36227 -194: ok 36228 -194: ok 36229 -194: ok 36230 -194: ok 36231 -194: ok 36232 -194: ok 36233 -194: ok 36234 -194: ok 36235 -194: ok 36236 -194: ok 36237 -194: ok 36238 -194: ok 36239 -194: ok 36240 -194: ok 36241 -194: ok 36242 -194: ok 36243 -194: ok 36244 -194: ok 36245 -194: ok 36246 -194: ok 36247 -194: ok 36248 -194: ok 36249 -194: ok 36250 -194: ok 36251 -194: ok 36252 -194: ok 36253 -194: ok 36254 -194: ok 36255 -194: ok 36256 -194: ok 36257 -194: ok 36258 -194: ok 36259 -194: ok 36260 -194: ok 36261 -194: ok 36262 -194: ok 36263 -194: ok 36264 -194: ok 36265 -194: ok 36266 -194: ok 36267 -194: ok 36268 -194: ok 36269 -194: ok 36270 -194: ok 36271 -194: ok 36272 -194: ok 36273 -194: ok 36274 -194: ok 36275 -194: ok 36276 -194: ok 36277 -194: ok 36278 -194: ok 36279 -194: ok 36280 -194: ok 36281 -194: ok 36282 -194: ok 36283 -194: ok 36284 -194: ok 36285 -194: ok 36286 -194: ok 36287 -194: ok 36288 -194: ok 36289 -194: ok 36290 -194: ok 36291 -194: ok 36292 -194: ok 36293 -194: ok 36294 -194: ok 36295 -194: ok 36296 -194: ok 36297 -194: ok 36298 -194: ok 36299 -194: ok 36300 -194: ok 36301 -194: ok 36302 -194: ok 36303 -194: ok 36304 -194: ok 36305 -194: ok 36306 -194: ok 36307 -194: ok 36308 -194: ok 36309 -194: ok 36310 -194: ok 36311 -194: ok 36312 -194: ok 36313 -194: ok 36314 -194: ok 36315 -194: ok 36316 -194: ok 36317 -194: ok 36318 -194: ok 36319 -194: ok 36320 -194: ok 36321 -194: ok 36322 -194: ok 36323 -194: ok 36324 -194: ok 36325 -194: ok 36326 -194: ok 36327 -194: ok 36328 -194: ok 36329 -194: ok 36330 -194: ok 36331 -194: ok 36332 -194: ok 36333 -194: ok 36334 -194: ok 36335 -194: ok 36336 -194: ok 36337 -194: ok 36338 -194: ok 36339 -194: ok 36340 -194: ok 36341 -194: ok 36342 -194: ok 36343 -194: ok 36344 -194: ok 36345 -194: ok 36346 -194: ok 36347 -194: ok 36348 -194: ok 36349 -194: ok 36350 -194: ok 36351 -194: ok 36352 -194: ok 36353 -194: ok 36354 -194: ok 36355 -194: ok 36356 -194: ok 36357 -194: ok 36358 -194: ok 36359 -194: ok 36360 -194: ok 36361 -194: ok 36362 -194: ok 36363 -194: ok 36364 -194: ok 36365 -194: ok 36366 -194: ok 36367 -194: ok 36368 -194: ok 36369 -194: ok 36370 -194: ok 36371 -194: ok 36372 -194: ok 36373 -194: ok 36374 -194: ok 36375 -194: ok 36376 -194: ok 36377 -194: ok 36378 -194: ok 36379 -194: ok 36380 -194: ok 36381 -194: ok 36382 -194: ok 36383 -194: ok 36384 -194: ok 36385 -194: ok 36386 -194: ok 36387 -194: ok 36388 -194: ok 36389 -194: ok 36390 -194: ok 36391 -194: ok 36392 -194: ok 36393 -194: ok 36394 -194: ok 36395 -194: ok 36396 -194: ok 36397 -194: ok 36398 -194: ok 36399 -194: ok 36400 -194: ok 36401 -194: ok 36402 -194: ok 36403 -194: ok 36404 -194: ok 36405 -194: ok 36406 -194: ok 36407 -194: ok 36408 -194: ok 36409 -194: ok 36410 -194: ok 36411 -194: ok 36412 -194: ok 36413 -194: ok 36414 -194: ok 36415 -194: ok 36416 -194: ok 36417 -194: ok 36418 -194: ok 36419 -194: ok 36420 -194: ok 36421 -194: ok 36422 -194: ok 36423 -194: ok 36424 -194: ok 36425 -194: ok 36426 -194: ok 36427 -194: ok 36428 -194: ok 36429 -194: ok 36430 -194: ok 36431 -194: ok 36432 -194: ok 36433 -194: ok 36434 -194: ok 36435 -194: ok 36436 -194: ok 36437 -194: ok 36438 -194: ok 36439 -194: ok 36440 -194: ok 36441 -194: ok 36442 -194: ok 36443 -194: ok 36444 -194: ok 36445 -194: ok 36446 -194: ok 36447 -194: ok 36448 -194: ok 36449 -194: ok 36450 -194: ok 36451 -194: ok 36452 -194: ok 36453 -194: ok 36454 -194: ok 36455 -194: ok 36456 -194: ok 36457 -194: ok 36458 -194: ok 36459 -194: ok 36460 -194: ok 36461 -194: ok 36462 -194: ok 36463 -194: ok 36464 -194: ok 36465 -194: ok 36466 -194: ok 36467 -194: ok 36468 -194: ok 36469 -194: ok 36470 -194: ok 36471 -194: ok 36472 -194: ok 36473 -194: ok 36474 -194: ok 36475 -194: ok 36476 -194: ok 36477 -194: ok 36478 -194: ok 36479 -194: ok 36480 -194: ok 36481 -194: ok 36482 -194: ok 36483 -194: ok 36484 -194: ok 36485 -194: ok 36486 -194: ok 36487 -194: ok 36488 -194: ok 36489 -194: ok 36490 -194: ok 36491 -194: ok 36492 -194: ok 36493 -194: ok 36494 -194: ok 36495 -194: ok 36496 -194: ok 36497 -194: ok 36498 -194: ok 36499 -194: ok 36500 -194: ok 36501 -194: ok 36502 -194: ok 36503 -194: ok 36504 -194: ok 36505 -194: ok 36506 -194: ok 36507 -194: ok 36508 -194: ok 36509 -194: ok 36510 -194: ok 36511 -194: ok 36512 -194: ok 36513 -194: ok 36514 -194: ok 36515 -194: ok 36516 -194: ok 36517 -194: ok 36518 -194: ok 36519 -194: ok 36520 -194: ok 36521 -194: ok 36522 -194: ok 36523 -194: ok 36524 -194: ok 36525 -194: ok 36526 -194: ok 36527 -194: ok 36528 -194: ok 36529 -194: ok 36530 -194: ok 36531 -194: ok 36532 -194: ok 36533 -194: ok 36534 -194: ok 36535 -194: ok 36536 -194: ok 36537 -194: ok 36538 -194: ok 36539 -194: ok 36540 -194: ok 36541 -194: ok 36542 -194: ok 36543 -194: ok 36544 -194: ok 36545 -194: ok 36546 -194: ok 36547 -194: ok 36548 -194: ok 36549 -194: ok 36550 -194: ok 36551 -194: ok 36552 -194: ok 36553 -194: ok 36554 -194: ok 36555 -194: ok 36556 -194: ok 36557 -194: ok 36558 -194: ok 36559 -194: ok 36560 -194: ok 36561 -194: ok 36562 -194: ok 36563 -194: ok 36564 -194: ok 36565 -194: ok 36566 -194: ok 36567 -194: ok 36568 -194: ok 36569 -194: ok 36570 -194: ok 36571 -194: ok 36572 -194: ok 36573 -194: ok 36574 -194: ok 36575 -194: ok 36576 -194: ok 36577 -194: ok 36578 -194: ok 36579 -194: ok 36580 -194: ok 36581 -194: ok 36582 -194: ok 36583 -194: ok 36584 -194: ok 36585 -194: ok 36586 -194: ok 36587 -194: ok 36588 -194: ok 36589 -194: ok 36590 -194: ok 36591 -194: ok 36592 -194: ok 36593 -194: ok 36594 -194: ok 36595 -194: ok 36596 -194: ok 36597 -194: ok 36598 -194: ok 36599 -194: ok 36600 -194: ok 36601 -194: ok 36602 -194: ok 36603 -194: ok 36604 -194: ok 36605 -194: ok 36606 -194: ok 36607 -194: ok 36608 -194: ok 36609 -194: ok 36610 -194: ok 36611 -194: ok 36612 -194: ok 36613 -194: ok 36614 -194: ok 36615 -194: ok 36616 -194: ok 36617 -194: ok 36618 -194: ok 36619 -194: ok 36620 -194: ok 36621 -194: ok 36622 -194: ok 36623 -194: ok 36624 -194: ok 36625 -194: ok 36626 -194: ok 36627 -194: ok 36628 -194: ok 36629 -194: ok 36630 -194: ok 36631 -194: ok 36632 -194: ok 36633 -194: ok 36634 -194: ok 36635 -194: ok 36636 -194: ok 36637 -194: ok 36638 -194: ok 36639 -194: ok 36640 -194: ok 36641 -194: ok 36642 -194: ok 36643 -194: ok 36644 -194: ok 36645 -194: ok 36646 -194: ok 36647 -194: ok 36648 -194: ok 36649 -194: ok 36650 -194: ok 36651 -194: ok 36652 -194: ok 36653 -194: ok 36654 -194: ok 36655 -194: ok 36656 -194: ok 36657 -194: ok 36658 -194: ok 36659 -194: ok 36660 -194: ok 36661 -194: ok 36662 -194: ok 36663 -194: ok 36664 -194: ok 36665 -194: ok 36666 -194: ok 36667 -194: ok 36668 -194: ok 36669 -194: ok 36670 -194: ok 36671 -194: ok 36672 -194: ok 36673 -194: ok 36674 -194: ok 36675 -194: ok 36676 -194: ok 36677 -194: ok 36678 -194: ok 36679 -194: ok 36680 -194: ok 36681 -194: ok 36682 -194: ok 36683 -194: ok 36684 -194: ok 36685 -194: ok 36686 -194: ok 36687 -194: ok 36688 -194: ok 36689 -194: ok 36690 -194: ok 36691 -194: ok 36692 -194: ok 36693 -194: ok 36694 -194: ok 36695 -194: ok 36696 -194: ok 36697 -194: ok 36698 -194: ok 36699 -194: ok 36700 -194: ok 36701 -194: ok 36702 -194: ok 36703 -194: ok 36704 -194: ok 36705 -194: ok 36706 -194: ok 36707 -194: ok 36708 -194: ok 36709 -194: ok 36710 -194: ok 36711 -194: ok 36712 -194: ok 36713 -194: ok 36714 -194: ok 36715 -194: ok 36716 -194: ok 36717 -194: ok 36718 -194: ok 36719 -194: ok 36720 -194: ok 36721 -194: ok 36722 -194: ok 36723 -194: ok 36724 -194: ok 36725 -194: ok 36726 -194: ok 36727 -194: ok 36728 -194: ok 36729 -194: ok 36730 -194: ok 36731 -194: ok 36732 -194: ok 36733 -194: ok 36734 -194: ok 36735 -194: ok 36736 -194: ok 36737 -194: ok 36738 -194: ok 36739 -194: ok 36740 -194: ok 36741 -194: ok 36742 -194: ok 36743 -194: ok 36744 -194: ok 36745 -194: ok 36746 -194: ok 36747 -194: ok 36748 -194: ok 36749 -194: ok 36750 -194: ok 36751 -194: ok 36752 -194: ok 36753 -194: ok 36754 -194: ok 36755 -194: ok 36756 -194: ok 36757 -194: ok 36758 -194: ok 36759 -194: ok 36760 -194: ok 36761 -194: ok 36762 -194: ok 36763 -194: ok 36764 -194: ok 36765 -194: ok 36766 -194: ok 36767 -194: ok 36768 -194: ok 36769 -194: ok 36770 -194: ok 36771 -194: ok 36772 -194: ok 36773 -194: ok 36774 -194: ok 36775 -194: ok 36776 -194: ok 36777 -194: ok 36778 -194: ok 36779 -194: ok 36780 -194: ok 36781 -194: ok 36782 -194: ok 36783 -194: ok 36784 -194: ok 36785 -194: ok 36786 -194: ok 36787 -194: ok 36788 -194: ok 36789 -194: ok 36790 -194: ok 36791 -194: ok 36792 -194: ok 36793 -194: ok 36794 -194: ok 36795 -194: ok 36796 -194: ok 36797 -194: ok 36798 -194: ok 36799 -194: ok 36800 -194: ok 36801 -194: ok 36802 -194: ok 36803 -194: ok 36804 -194: ok 36805 -194: ok 36806 -194: ok 36807 -194: ok 36808 -194: ok 36809 -194: ok 36810 -194: ok 36811 -194: ok 36812 -194: ok 36813 -194: ok 36814 -194: ok 36815 -194: ok 36816 -194: ok 36817 -194: ok 36818 -194: ok 36819 -194: ok 36820 -194: ok 36821 -194: ok 36822 -194: ok 36823 -194: ok 36824 -194: ok 36825 -194: ok 36826 -194: ok 36827 -194: ok 36828 -194: ok 36829 -194: ok 36830 -194: ok 36831 -194: ok 36832 -194: ok 36833 -194: ok 36834 -194: ok 36835 -194: ok 36836 -194: ok 36837 -194: ok 36838 -194: ok 36839 -194: ok 36840 -194: ok 36841 -194: ok 36842 -194: ok 36843 -194: ok 36844 -194: ok 36845 -194: ok 36846 -194: ok 36847 -194: ok 36848 -194: ok 36849 -194: ok 36850 -194: ok 36851 -194: ok 36852 -194: ok 36853 -194: ok 36854 -194: ok 36855 -194: ok 36856 -194: ok 36857 -194: ok 36858 -194: ok 36859 -194: ok 36860 -194: ok 36861 -194: ok 36862 -194: ok 36863 -194: ok 36864 -194: ok 36865 -194: ok 36866 -194: ok 36867 -194: ok 36868 -194: ok 36869 -194: ok 36870 -194: ok 36871 -194: ok 36872 -194: ok 36873 -194: ok 36874 -194: ok 36875 -194: ok 36876 -194: ok 36877 -194: ok 36878 -194: ok 36879 -194: ok 36880 -194: ok 36881 -194: ok 36882 -194: ok 36883 -194: ok 36884 -194: ok 36885 -194: ok 36886 -194: ok 36887 -194: ok 36888 -194: ok 36889 -194: ok 36890 -194: ok 36891 -194: ok 36892 -194: ok 36893 -194: ok 36894 -194: ok 36895 -194: ok 36896 -194: ok 36897 -194: ok 36898 -194: ok 36899 -194: ok 36900 -194: ok 36901 -194: ok 36902 -194: ok 36903 -194: ok 36904 -194: ok 36905 -194: ok 36906 -194: ok 36907 -194: ok 36908 -194: ok 36909 -194: ok 36910 -194: ok 36911 -194: ok 36912 -194: ok 36913 -194: ok 36914 -194: ok 36915 -194: ok 36916 -194: ok 36917 -194: ok 36918 -194: ok 36919 -194: ok 36920 -194: ok 36921 -194: ok 36922 -194: ok 36923 -194: ok 36924 -194: ok 36925 -194: ok 36926 -194: ok 36927 -194: ok 36928 -194: ok 36929 -194: ok 36930 -194: ok 36931 -194: ok 36932 -194: ok 36933 -194: ok 36934 -194: ok 36935 -194: ok 36936 -194: ok 36937 -194: ok 36938 -194: ok 36939 -194: ok 36940 -194: ok 36941 -194: ok 36942 -194: ok 36943 -194: ok 36944 -194: ok 36945 -194: ok 36946 -194: ok 36947 -194: ok 36948 -194: ok 36949 -194: ok 36950 -194: ok 36951 -194: ok 36952 -194: ok 36953 -194: ok 36954 -194: ok 36955 -194: ok 36956 -194: ok 36957 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37024 -194: ok 37025 -194: ok 37026 -194: ok 37027 -194: ok 37028 -194: ok 37029 -194: ok 37030 -194: ok 37031 -194: ok 37032 -194: ok 37033 -194: ok 37034 -194: ok 37035 -194: ok 37036 -194: ok 37037 -194: ok 37038 -194: ok 37039 -194: ok 37040 -194: ok 37041 -194: ok 37042 -194: ok 37043 -194: ok 37044 -194: ok 37045 -194: ok 37046 -194: ok 37047 -194: ok 37048 -194: ok 37049 -194: ok 37050 -194: ok 37051 -194: ok 37052 -194: ok 37053 -194: ok 37054 -194: ok 37055 -194: ok 37056 -194: ok 37057 -194: ok 37058 -194: ok 37059 -194: ok 37060 -194: ok 37061 -194: ok 37062 -194: ok 37063 -194: ok 37064 -194: ok 37065 -194: ok 37066 -194: ok 37067 -194: ok 37068 -194: ok 37069 -194: ok 37070 -194: ok 37071 -194: ok 37072 -194: ok 37073 -194: ok 37074 -194: ok 37075 -194: ok 37076 -194: ok 37077 -194: ok 37078 -194: ok 37079 -194: ok 37080 -194: ok 37081 -194: ok 37082 -194: ok 37083 -194: ok 37084 -194: ok 37085 -194: ok 37086 -194: ok 37087 -194: ok 37088 -194: ok 37089 -194: ok 37090 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37157 -194: ok 37158 -194: ok 37159 -194: ok 37160 -194: ok 37161 -194: ok 37162 -194: ok 37163 -194: ok 37164 -194: ok 37165 -194: ok 37166 -194: ok 37167 -194: ok 37168 -194: ok 37169 -194: ok 37170 -194: ok 37171 -194: ok 37172 -194: ok 37173 -194: ok 37174 -194: ok 37175 -194: ok 37176 -194: ok 37177 -194: ok 37178 -194: ok 37179 -194: ok 37180 -194: ok 37181 -194: ok 37182 -194: ok 37183 -194: ok 37184 -194: ok 37185 -194: ok 37186 -194: ok 37187 -194: ok 37188 -194: ok 37189 -194: ok 37190 -194: ok 37191 -194: ok 37192 -194: ok 37193 -194: ok 37194 -194: ok 37195 -194: ok 37196 -194: ok 37197 -194: ok 37198 -194: ok 37199 -194: ok 37200 -194: ok 37201 -194: ok 37202 -194: ok 37203 -194: ok 37204 -194: ok 37205 -194: ok 37206 -194: ok 37207 -194: ok 37208 -194: ok 37209 -194: ok 37210 -194: ok 37211 -194: ok 37212 -194: ok 37213 -194: ok 37214 -194: ok 37215 -194: ok 37216 -194: ok 37217 -194: ok 37218 -194: ok 37219 -194: ok 37220 -194: ok 37221 -194: ok 37222 -194: ok 37223 -194: ok 37224 -194: ok 37225 -194: ok 37226 -194: ok 37227 -194: ok 37228 -194: ok 37229 -194: ok 37230 -194: ok 37231 -194: ok 37232 -194: ok 37233 -194: ok 37234 -194: ok 37235 -194: ok 37236 -194: ok 37237 -194: ok 37238 -194: ok 37239 -194: ok 37240 -194: ok 37241 -194: ok 37242 -194: ok 37243 -194: ok 37244 -194: ok 37245 -194: ok 37246 -194: ok 37247 -194: ok 37248 -194: ok 37249 -194: ok 37250 -194: ok 37251 -194: ok 37252 -194: ok 37253 -194: ok 37254 -194: ok 37255 -194: ok 37256 -194: ok 37257 -194: ok 37258 -194: ok 37259 -194: ok 37260 -194: ok 37261 -194: ok 37262 -194: ok 37263 -194: ok 37264 -194: ok 37265 -194: ok 37266 -194: ok 37267 -194: ok 37268 -194: ok 37269 -194: ok 37270 -194: ok 37271 -194: ok 37272 -194: ok 37273 -194: ok 37274 -194: ok 37275 -194: ok 37276 -194: ok 37277 -194: ok 37278 -194: ok 37279 -194: ok 37280 -194: ok 37281 -194: ok 37282 -194: ok 37283 -194: ok 37284 -194: ok 37285 -194: ok 37286 -194: ok 37287 -194: ok 37288 -194: ok 37289 -194: ok 37290 -194: ok 37291 -194: ok 37292 -194: ok 37293 -194: ok 37294 -194: ok 37295 -194: ok 37296 -194: ok 37297 -194: ok 37298 -194: ok 37299 -194: ok 37300 -194: ok 37301 -194: ok 37302 -194: ok 37303 -194: ok 37304 -194: ok 37305 -194: ok 37306 -194: ok 37307 -194: ok 37308 -194: ok 37309 -194: ok 37310 -194: ok 37311 -194: ok 37312 -194: ok 37313 -194: ok 37314 -194: ok 37315 -194: ok 37316 -194: ok 37317 -194: ok 37318 -194: ok 37319 -194: ok 37320 -194: ok 37321 -194: ok 37322 -194: ok 37323 -194: ok 37324 -194: ok 37325 -194: ok 37326 -194: ok 37327 -194: ok 37328 -194: ok 37329 -194: ok 37330 -194: ok 37331 -194: ok 37332 -194: ok 37333 -194: ok 37334 -194: ok 37335 -194: ok 37336 -194: ok 37337 -194: ok 37338 -194: ok 37339 -194: ok 37340 -194: ok 37341 -194: ok 37342 -194: ok 37343 -194: ok 37344 -194: ok 37345 -194: ok 37346 -194: ok 37347 -194: ok 37348 -194: ok 37349 -194: ok 37350 -194: ok 37351 -194: ok 37352 -194: ok 37353 -194: ok 37354 -194: ok 37355 -194: ok 37356 -194: ok 37357 -194: ok 37358 -194: ok 37359 -194: ok 37360 -194: ok 37361 -194: ok 37362 -194: ok 37363 -194: ok 37364 -194: ok 37365 -194: ok 37366 -194: ok 37367 -194: ok 37368 -194: ok 37369 -194: ok 37370 -194: ok 37371 -194: ok 37372 -194: ok 37373 -194: ok 37374 -194: ok 37375 -194: ok 37376 -194: ok 37377 -194: ok 37378 -194: ok 37379 -194: ok 37380 -194: ok 37381 -194: ok 37382 -194: ok 37383 -194: ok 37384 -194: ok 37385 -194: ok 37386 -194: ok 37387 -194: ok 37388 -194: ok 37389 -194: ok 37390 -194: ok 37391 -194: ok 37392 -194: ok 37393 -194: ok 37394 -194: ok 37395 -194: ok 37396 -194: ok 37397 -194: ok 37398 -194: ok 37399 -194: ok 37400 -194: ok 37401 -194: ok 37402 -194: ok 37403 -194: ok 37404 -194: ok 37405 -194: ok 37406 -194: ok 37407 -194: ok 37408 -194: ok 37409 -194: ok 37410 -194: ok 37411 -194: ok 37412 -194: ok 37413 -194: ok 37414 -194: ok 37415 -194: ok 37416 -194: ok 37417 -194: ok 37418 -194: ok 37419 -194: ok 37420 -194: ok 37421 -194: ok 37422 -194: ok 37423 -194: ok 37424 -194: ok 37425 -194: ok 37426 -194: ok 37427 -194: ok 37428 -194: ok 37429 -194: ok 37430 -194: ok 37431 -194: ok 37432 -194: ok 37433 -194: ok 37434 -194: ok 37435 -194: ok 37436 -194: ok 37437 -194: ok 37438 -194: ok 37439 -194: ok 37440 -194: ok 37441 -194: ok 37442 -194: ok 37443 -194: ok 37444 -194: ok 37445 -194: ok 37446 -194: ok 37447 -194: ok 37448 -194: ok 37449 -194: ok 37450 -194: ok 37451 -194: ok 37452 -194: ok 37453 -194: ok 37454 -194: ok 37455 -194: ok 37456 -194: ok 37457 -194: ok 37458 -194: ok 37459 -194: ok 37460 -194: ok 37461 -194: ok 37462 -194: ok 37463 -194: ok 37464 -194: ok 37465 -194: ok 37466 -194: ok 37467 -194: ok 37468 -194: ok 37469 -194: ok 37470 -194: ok 37471 -194: ok 37472 -194: ok 37473 -194: ok 37474 -194: ok 37475 -194: ok 37476 -194: ok 37477 -194: ok 37478 -194: ok 37479 -194: ok 37480 -194: ok 37481 -194: ok 37482 -194: ok 37483 -194: ok 37484 -194: ok 37485 -194: ok 37486 -194: ok 37487 -194: ok 37488 -194: ok 37489 -194: ok 37490 -194: ok 37491 -194: ok 37492 -194: ok 37493 -194: ok 37494 -194: ok 37495 -194: ok 37496 -194: ok 37497 -194: ok 37498 -194: ok 37499 -194: ok 37500 -194: ok 37501 -194: ok 37502 -194: ok 37503 -194: ok 37504 -194: ok 37505 -194: ok 37506 -194: ok 37507 -194: ok 37508 -194: ok 37509 -194: ok 37510 -194: ok 37511 -194: ok 37512 -194: ok 37513 -194: ok 37514 -194: ok 37515 -194: ok 37516 -194: ok 37517 -194: ok 37518 -194: ok 37519 -194: ok 37520 -194: ok 37521 -194: ok 37522 -194: ok 37523 -194: ok 37524 -194: ok 37525 -194: ok 37526 -194: ok 37527 -194: ok 37528 -194: ok 37529 -194: ok 37530 -194: ok 37531 -194: ok 37532 -194: ok 37533 -194: ok 37534 -194: ok 37535 -194: ok 37536 -194: ok 37537 -194: ok 37538 -194: ok 37539 -194: ok 37540 -194: ok 37541 -194: ok 37542 -194: ok 37543 -194: ok 37544 -194: ok 37545 -194: ok 37546 -194: ok 37547 -194: ok 37548 -194: ok 37549 -194: ok 37550 -194: ok 37551 -194: ok 37552 -194: ok 37553 -194: ok 37554 -194: ok 37555 -194: ok 37556 -194: ok 37557 -194: ok 37558 -194: ok 37559 -194: ok 37560 -194: ok 37561 -194: ok 37562 -194: ok 37563 -194: ok 37564 -194: ok 37565 -194: ok 37566 -194: ok 37567 -194: ok 37568 -194: ok 37569 -194: ok 37570 -194: ok 37571 -194: ok 37572 -194: ok 37573 -194: ok 37574 -194: ok 37575 -194: ok 37576 -194: ok 37577 -194: ok 37578 -194: ok 37579 -194: ok 37580 -194: ok 37581 -194: ok 37582 -194: ok 37583 -194: ok 37584 -194: ok 37585 -194: ok 37586 -194: ok 37587 -194: ok 37588 -194: ok 37589 -194: ok 37590 -194: ok 37591 -194: ok 37592 -194: ok 37593 -194: ok 37594 -194: ok 37595 -194: ok 37596 -194: ok 37597 -194: ok 37598 -194: ok 37599 -194: ok 37600 -194: ok 37601 -194: ok 37602 -194: ok 37603 -194: ok 37604 -194: ok 37605 -194: ok 37606 -194: ok 37607 -194: ok 37608 -194: ok 37609 -194: ok 37610 -194: ok 37611 -194: ok 37612 -194: ok 37613 -194: ok 37614 -194: ok 37615 -194: ok 37616 -194: ok 37617 -194: ok 37618 -194: ok 37619 -194: ok 37620 -194: ok 37621 -194: ok 37622 -194: ok 37623 -194: ok 37624 -194: ok 37625 -194: ok 37626 -194: ok 37627 -194: ok 37628 -194: ok 37629 -194: ok 37630 -194: ok 37631 -194: ok 37632 -194: ok 37633 -194: ok 37634 -194: ok 37635 -194: ok 37636 -194: ok 37637 -194: ok 37638 -194: ok 37639 -194: ok 37640 -194: ok 37641 -194: ok 37642 -194: ok 37643 -194: ok 37644 -194: ok 37645 -194: ok 37646 -194: ok 37647 -194: ok 37648 -194: ok 37649 -194: ok 37650 -194: ok 37651 -194: ok 37652 -194: ok 37653 -194: ok 37654 -194: ok 37655 -194: ok 37656 -194: ok 37657 -194: ok 37658 -194: ok 37659 -194: ok 37660 -194: ok 37661 -194: ok 37662 -194: ok 37663 -194: ok 37664 -194: ok 37665 -194: ok 37666 -194: ok 37667 -194: ok 37668 -194: ok 37669 -194: ok 37670 -194: ok 37671 -194: ok 37672 -194: ok 37673 -194: ok 37674 -194: ok 37675 -194: ok 37676 -194: ok 37677 -194: ok 37678 -194: ok 37679 -194: ok 37680 -194: ok 37681 -194: ok 37682 -194: ok 37683 -194: ok 37684 -194: ok 37685 -194: ok 37686 -194: ok 37687 -194: ok 37688 -194: ok 37689 -194: ok 37690 -194: ok 37691 -194: ok 37692 -194: ok 37693 -194: ok 37694 -194: ok 37695 -194: ok 37696 -194: ok 37697 -194: ok 37698 -194: ok 37699 -194: ok 37700 -194: ok 37701 -194: ok 37702 -194: ok 37703 -194: ok 37704 -194: ok 37705 -194: ok 37706 -194: ok 37707 -194: ok 37708 -194: ok 37709 -194: ok 37710 -194: ok 37711 -194: ok 37712 -194: ok 37713 -194: ok 37714 -194: ok 37715 -194: ok 37716 -194: ok 37717 -194: ok 37718 -194: ok 37719 -194: ok 37720 -194: ok 37721 -194: ok 37722 -194: ok 37723 -194: ok 37724 -194: ok 37725 -194: ok 37726 -194: ok 37727 -194: ok 37728 -194: ok 37729 -194: ok 37730 -194: ok 37731 -194: ok 37732 -194: ok 37733 -194: ok 37734 -194: ok 37735 -194: ok 37736 -194: ok 37737 -194: ok 37738 -194: ok 37739 -194: ok 37740 -194: ok 37741 -194: ok 37742 -194: ok 37743 -194: ok 37744 -194: ok 37745 -194: ok 37746 -194: ok 37747 -194: ok 37748 -194: ok 37749 -194: ok 37750 -194: ok 37751 -194: ok 37752 -194: ok 37753 -194: ok 37754 -194: ok 37755 -194: ok 37756 -194: ok 37757 -194: ok 37758 -194: ok 37759 -194: ok 37760 -194: ok 37761 -194: ok 37762 -194: ok 37763 -194: ok 37764 -194: ok 37765 -194: ok 37766 -194: ok 37767 -194: ok 37768 -194: ok 37769 -194: ok 37770 -194: ok 37771 -194: ok 37772 -194: ok 37773 -194: ok 37774 -194: ok 37775 -194: ok 37776 -194: ok 37777 -194: ok 37778 -194: ok 37779 -194: ok 37780 -194: ok 37781 -194: ok 37782 -194: ok 37783 -194: ok 37784 -194: ok 37785 -194: ok 37786 -194: ok 37787 -194: ok 37788 -194: ok 37789 -194: ok 37790 -194: ok 37791 -194: ok 37792 -194: ok 37793 -194: ok 37794 -194: ok 37795 -194: ok 37796 -194: ok 37797 -194: ok 37798 -194: ok 37799 -194: ok 37800 -194: ok 37801 -194: ok 37802 -194: ok 37803 -194: ok 37804 -194: ok 37805 -194: ok 37806 -194: ok 37807 -194: ok 37808 -194: ok 37809 -194: ok 37810 -194: ok 37811 -194: ok 37812 -194: ok 37813 -194: ok 37814 -194: ok 37815 -194: ok 37816 -194: ok 37817 -194: ok 37818 -194: ok 37819 -194: ok 37820 -194: ok 37821 -194: ok 37822 -194: ok 37823 -194: ok 37824 -194: ok 37825 -194: ok 37826 -194: ok 37827 -194: ok 37828 -194: ok 37829 -194: ok 37830 -194: ok 37831 -194: ok 37832 -194: ok 37833 -194: ok 37834 -194: ok 37835 -194: ok 37836 -194: ok 37837 -194: ok 37838 -194: ok 37839 -194: ok 37840 -194: ok 37841 -194: ok 37842 -194: ok 37843 -194: ok 37844 -194: ok 37845 -194: ok 37846 -194: ok 37847 -194: ok 37848 -194: ok 37849 -194: ok 37850 -194: ok 37851 -194: ok 37852 -194: ok 37853 -194: ok 37854 -194: ok 37855 -194: ok 37856 -194: ok 37857 -194: ok 37858 -194: ok 37859 -194: ok 37860 -194: ok 37861 -194: ok 37862 -194: ok 37863 -194: ok 37864 -194: ok 37865 -194: ok 37866 -194: ok 37867 -194: ok 37868 -194: ok 37869 -194: ok 37870 -194: ok 37871 -194: ok 37872 -194: ok 37873 -194: ok 37874 -194: ok 37875 -194: ok 37876 -194: ok 37877 -194: ok 37878 -194: ok 37879 -194: ok 37880 -194: ok 37881 -194: ok 37882 -194: ok 37883 -194: ok 37884 -194: ok 37885 -194: ok 37886 -194: ok 37887 -194: ok 37888 -194: ok 37889 -194: ok 37890 -194: ok 37891 -194: ok 37892 -194: ok 37893 -194: ok 37894 -194: ok 37895 -194: ok 37896 -194: ok 37897 -194: ok 37898 -194: ok 37899 -194: ok 37900 -194: ok 37901 -194: ok 37902 -194: ok 37903 -194: ok 37904 -194: ok 37905 -194: ok 37906 -194: ok 37907 -194: ok 37908 -194: ok 37909 -194: ok 37910 -194: ok 37911 -194: ok 37912 -194: ok 37913 -194: ok 37914 -194: ok 37915 -194: ok 37916 -194: ok 37917 -194: ok 37918 -194: ok 37919 -194: ok 37920 -194: ok 37921 -194: ok 37922 -194: ok 37923 -194: ok 37924 -194: ok 37925 -194: ok 37926 -194: ok 37927 -194: ok 37928 -194: ok 37929 -194: ok 37930 -194: ok 37931 -194: ok 37932 -194: ok 37933 -194: ok 37934 -194: ok 37935 -194: ok 37936 -194: ok 37937 -194: ok 37938 -194: ok 37939 -194: ok 37940 -194: ok 37941 -194: ok 37942 -194: ok 37943 -194: ok 37944 -194: ok 37945 -194: ok 37946 -194: ok 37947 -194: ok 37948 -194: ok 37949 -194: ok 37950 -194: ok 37951 -194: ok 37952 -194: ok 37953 -194: ok 37954 -194: ok 37955 -194: ok 37956 -194: ok 37957 -194: ok 37958 -194: ok 37959 -194: ok 37960 -194: ok 37961 -194: ok 37962 -194: ok 37963 -194: ok 37964 -194: ok 37965 -194: ok 37966 -194: ok 37967 -194: ok 37968 -194: ok 37969 -194: ok 37970 -194: ok 37971 -194: ok 37972 -194: ok 37973 -194: ok 37974 -194: ok 37975 -194: ok 37976 -194: ok 37977 -194: ok 37978 -194: ok 37979 -194: ok 37980 -194: ok 37981 -194: ok 37982 -194: ok 37983 -194: ok 37984 -194: ok 37985 -194: ok 37986 -194: ok 37987 -194: ok 37988 -194: ok 37989 -194: ok 37990 -194: ok 37991 -194: ok 37992 -194: ok 37993 -194: ok 37994 -194: ok 37995 -194: ok 37996 -194: ok 37997 -194: ok 37998 -194: ok 37999 -194: ok 38000 -194: ok 38001 -194: ok 38002 -194: ok 38003 -194: ok 38004 -194: ok 38005 -194: ok 38006 -194: ok 38007 -194: ok 38008 -194: ok 38009 -194: ok 38010 -194: ok 38011 -194: ok 38012 -194: ok 38013 -194: ok 38014 -194: ok 38015 -194: ok 38016 -194: ok 38017 -194: ok 38018 -194: ok 38019 -194: ok 38020 -194: ok 38021 -194: ok 38022 -194: ok 38023 -194: ok 38024 -194: ok 38025 -194: ok 38026 -194: ok 38027 -194: ok 38028 -194: ok 38029 -194: ok 38030 -194: ok 38031 -194: ok 38032 -194: ok 38033 -194: ok 38034 -194: ok 38035 -194: ok 38036 -194: ok 38037 -194: ok 38038 -194: ok 38039 -194: ok 38040 -194: ok 38041 -194: ok 38042 -194: ok 38043 -194: ok 38044 -194: ok 38045 -194: ok 38046 -194: ok 38047 -194: ok 38048 -194: ok 38049 -194: ok 38050 -194: ok 38051 -194: ok 38052 -194: ok 38053 -194: ok 38054 -194: ok 38055 -194: ok 38056 -194: ok 38057 -194: ok 38058 -194: ok 38059 -194: ok 38060 -194: ok 38061 -194: ok 38062 -194: ok 38063 -194: ok 38064 -194: ok 38065 -194: ok 38066 -194: ok 38067 -194: ok 38068 -194: ok 38069 -194: ok 38070 -194: ok 38071 -194: ok 38072 -194: ok 38073 -194: ok 38074 -194: ok 38075 -194: ok 38076 -194: ok 38077 -194: ok 38078 -194: ok 38079 -194: ok 38080 -194: ok 38081 -194: ok 38082 -194: ok 38083 -194: ok 38084 -194: ok 38085 -194: ok 38086 -194: ok 38087 -194: ok 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38221 -194: ok 38222 -194: ok 38223 -194: ok 38224 -194: ok 38225 -194: ok 38226 -194: ok 38227 -194: ok 38228 -194: ok 38229 -194: ok 38230 -194: ok 38231 -194: ok 38232 -194: ok 38233 -194: ok 38234 -194: ok 38235 -194: ok 38236 -194: ok 38237 -194: ok 38238 -194: ok 38239 -194: ok 38240 -194: ok 38241 -194: ok 38242 -194: ok 38243 -194: ok 38244 -194: ok 38245 -194: ok 38246 -194: ok 38247 -194: ok 38248 -194: ok 38249 -194: ok 38250 -194: ok 38251 -194: ok 38252 -194: ok 38253 -194: ok 38254 -194: ok 38255 -194: ok 38256 -194: ok 38257 -194: ok 38258 -194: ok 38259 -194: ok 38260 -194: ok 38261 -194: ok 38262 -194: ok 38263 -194: ok 38264 -194: ok 38265 -194: ok 38266 -194: ok 38267 -194: ok 38268 -194: ok 38269 -194: ok 38270 -194: ok 38271 -194: ok 38272 -194: ok 38273 -194: ok 38274 -194: ok 38275 -194: ok 38276 -194: ok 38277 -194: ok 38278 -194: ok 38279 -194: ok 38280 -194: ok 38281 -194: ok 38282 -194: ok 38283 -194: ok 38284 -194: ok 38285 -194: ok 38286 -194: ok 38287 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38354 -194: ok 38355 -194: ok 38356 -194: ok 38357 -194: ok 38358 -194: ok 38359 -194: ok 38360 -194: ok 38361 -194: ok 38362 -194: ok 38363 -194: ok 38364 -194: ok 38365 -194: ok 38366 -194: ok 38367 -194: ok 38368 -194: ok 38369 -194: ok 38370 -194: ok 38371 -194: ok 38372 -194: ok 38373 -194: ok 38374 -194: ok 38375 -194: ok 38376 -194: ok 38377 -194: ok 38378 -194: ok 38379 -194: ok 38380 -194: ok 38381 -194: ok 38382 -194: ok 38383 -194: ok 38384 -194: ok 38385 -194: ok 38386 -194: ok 38387 -194: ok 38388 -194: ok 38389 -194: ok 38390 -194: ok 38391 -194: ok 38392 -194: ok 38393 -194: ok 38394 -194: ok 38395 -194: ok 38396 -194: ok 38397 -194: ok 38398 -194: ok 38399 -194: ok 38400 -194: ok 38401 -194: ok 38402 -194: ok 38403 -194: ok 38404 -194: ok 38405 -194: ok 38406 -194: ok 38407 -194: ok 38408 -194: ok 38409 -194: ok 38410 -194: ok 38411 -194: ok 38412 -194: ok 38413 -194: ok 38414 -194: ok 38415 -194: ok 38416 -194: ok 38417 -194: ok 38418 -194: ok 38419 -194: ok 38420 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38886 -194: ok 38887 -194: ok 38888 -194: ok 38889 -194: ok 38890 -194: ok 38891 -194: ok 38892 -194: ok 38893 -194: ok 38894 -194: ok 38895 -194: ok 38896 -194: ok 38897 -194: ok 38898 -194: ok 38899 -194: ok 38900 -194: ok 38901 -194: ok 38902 -194: ok 38903 -194: ok 38904 -194: ok 38905 -194: ok 38906 -194: ok 38907 -194: ok 38908 -194: ok 38909 -194: ok 38910 -194: ok 38911 -194: ok 38912 -194: ok 38913 -194: ok 38914 -194: ok 38915 -194: ok 38916 -194: ok 38917 -194: ok 38918 -194: ok 38919 -194: ok 38920 -194: ok 38921 -194: ok 38922 -194: ok 38923 -194: ok 38924 -194: ok 38925 -194: ok 38926 -194: ok 38927 -194: ok 38928 -194: ok 38929 -194: ok 38930 -194: ok 38931 -194: ok 38932 -194: ok 38933 -194: ok 38934 -194: ok 38935 -194: ok 38936 -194: ok 38937 -194: ok 38938 -194: ok 38939 -194: ok 38940 -194: ok 38941 -194: ok 38942 -194: ok 38943 -194: ok 38944 -194: ok 38945 -194: ok 38946 -194: ok 38947 -194: ok 38948 -194: ok 38949 -194: ok 38950 -194: ok 38951 -194: ok 38952 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39019 -194: ok 39020 -194: ok 39021 -194: ok 39022 -194: ok 39023 -194: ok 39024 -194: ok 39025 -194: ok 39026 -194: ok 39027 -194: ok 39028 -194: ok 39029 -194: ok 39030 -194: ok 39031 -194: ok 39032 -194: ok 39033 -194: ok 39034 -194: ok 39035 -194: ok 39036 -194: ok 39037 -194: ok 39038 -194: ok 39039 -194: ok 39040 -194: ok 39041 -194: ok 39042 -194: ok 39043 -194: ok 39044 -194: ok 39045 -194: ok 39046 -194: ok 39047 -194: ok 39048 -194: ok 39049 -194: ok 39050 -194: ok 39051 -194: ok 39052 -194: ok 39053 -194: ok 39054 -194: ok 39055 -194: ok 39056 -194: ok 39057 -194: ok 39058 -194: ok 39059 -194: ok 39060 -194: ok 39061 -194: ok 39062 -194: ok 39063 -194: ok 39064 -194: ok 39065 -194: ok 39066 -194: ok 39067 -194: ok 39068 -194: ok 39069 -194: ok 39070 -194: ok 39071 -194: ok 39072 -194: ok 39073 -194: ok 39074 -194: ok 39075 -194: ok 39076 -194: ok 39077 -194: ok 39078 -194: ok 39079 -194: ok 39080 -194: ok 39081 -194: ok 39082 -194: ok 39083 -194: ok 39084 -194: ok 39085 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39152 -194: ok 39153 -194: ok 39154 -194: ok 39155 -194: ok 39156 -194: ok 39157 -194: ok 39158 -194: ok 39159 -194: ok 39160 -194: ok 39161 -194: ok 39162 -194: ok 39163 -194: ok 39164 -194: ok 39165 -194: ok 39166 -194: ok 39167 -194: ok 39168 -194: ok 39169 -194: ok 39170 -194: ok 39171 -194: ok 39172 -194: ok 39173 -194: ok 39174 -194: ok 39175 -194: ok 39176 -194: ok 39177 -194: ok 39178 -194: ok 39179 -194: ok 39180 -194: ok 39181 -194: ok 39182 -194: ok 39183 -194: ok 39184 -194: ok 39185 -194: ok 39186 -194: ok 39187 -194: ok 39188 -194: ok 39189 -194: ok 39190 -194: ok 39191 -194: ok 39192 -194: ok 39193 -194: ok 39194 -194: ok 39195 -194: ok 39196 -194: ok 39197 -194: ok 39198 -194: ok 39199 -194: ok 39200 -194: ok 39201 -194: ok 39202 -194: ok 39203 -194: ok 39204 -194: ok 39205 -194: ok 39206 -194: ok 39207 -194: ok 39208 -194: ok 39209 -194: ok 39210 -194: ok 39211 -194: ok 39212 -194: ok 39213 -194: ok 39214 -194: ok 39215 -194: ok 39216 -194: ok 39217 -194: ok 39218 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39285 -194: ok 39286 -194: ok 39287 -194: ok 39288 -194: ok 39289 -194: ok 39290 -194: ok 39291 -194: ok 39292 -194: ok 39293 -194: ok 39294 -194: ok 39295 -194: ok 39296 -194: ok 39297 -194: ok 39298 -194: ok 39299 -194: ok 39300 -194: ok 39301 -194: ok 39302 -194: ok 39303 -194: ok 39304 -194: ok 39305 -194: ok 39306 -194: ok 39307 -194: ok 39308 -194: ok 39309 -194: ok 39310 -194: ok 39311 -194: ok 39312 -194: ok 39313 -194: ok 39314 -194: ok 39315 -194: ok 39316 -194: ok 39317 -194: ok 39318 -194: ok 39319 -194: ok 39320 -194: ok 39321 -194: ok 39322 -194: ok 39323 -194: ok 39324 -194: ok 39325 -194: ok 39326 -194: ok 39327 -194: ok 39328 -194: ok 39329 -194: ok 39330 -194: ok 39331 -194: ok 39332 -194: ok 39333 -194: ok 39334 -194: ok 39335 -194: ok 39336 -194: ok 39337 -194: ok 39338 -194: ok 39339 -194: ok 39340 -194: ok 39341 -194: ok 39342 -194: ok 39343 -194: ok 39344 -194: ok 39345 -194: ok 39346 -194: ok 39347 -194: ok 39348 -194: ok 39349 -194: ok 39350 -194: ok 39351 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39418 -194: ok 39419 -194: ok 39420 -194: ok 39421 -194: ok 39422 -194: ok 39423 -194: ok 39424 -194: ok 39425 -194: ok 39426 -194: ok 39427 -194: ok 39428 -194: ok 39429 -194: ok 39430 -194: ok 39431 -194: ok 39432 -194: ok 39433 -194: ok 39434 -194: ok 39435 -194: ok 39436 -194: ok 39437 -194: ok 39438 -194: ok 39439 -194: ok 39440 -194: ok 39441 -194: ok 39442 -194: ok 39443 -194: ok 39444 -194: ok 39445 -194: ok 39446 -194: ok 39447 -194: ok 39448 -194: ok 39449 -194: ok 39450 -194: ok 39451 -194: ok 39452 -194: ok 39453 -194: ok 39454 -194: ok 39455 -194: ok 39456 -194: ok 39457 -194: ok 39458 -194: ok 39459 -194: ok 39460 -194: ok 39461 -194: ok 39462 -194: ok 39463 -194: ok 39464 -194: ok 39465 -194: ok 39466 -194: ok 39467 -194: ok 39468 -194: ok 39469 -194: ok 39470 -194: ok 39471 -194: ok 39472 -194: ok 39473 -194: ok 39474 -194: ok 39475 -194: ok 39476 -194: ok 39477 -194: ok 39478 -194: ok 39479 -194: ok 39480 -194: ok 39481 -194: ok 39482 -194: ok 39483 -194: ok 39484 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39551 -194: ok 39552 -194: ok 39553 -194: ok 39554 -194: ok 39555 -194: ok 39556 -194: ok 39557 -194: ok 39558 -194: ok 39559 -194: ok 39560 -194: ok 39561 -194: ok 39562 -194: ok 39563 -194: ok 39564 -194: ok 39565 -194: ok 39566 -194: ok 39567 -194: ok 39568 -194: ok 39569 -194: ok 39570 -194: ok 39571 -194: ok 39572 -194: ok 39573 -194: ok 39574 -194: ok 39575 -194: ok 39576 -194: ok 39577 -194: ok 39578 -194: ok 39579 -194: ok 39580 -194: ok 39581 -194: ok 39582 -194: ok 39583 -194: ok 39584 -194: ok 39585 -194: ok 39586 -194: ok 39587 -194: ok 39588 -194: ok 39589 -194: ok 39590 -194: ok 39591 -194: ok 39592 -194: ok 39593 -194: ok 39594 -194: ok 39595 -194: ok 39596 -194: ok 39597 -194: ok 39598 -194: ok 39599 -194: ok 39600 -194: ok 39601 -194: ok 39602 -194: ok 39603 -194: ok 39604 -194: ok 39605 -194: ok 39606 -194: ok 39607 -194: ok 39608 -194: ok 39609 -194: ok 39610 -194: ok 39611 -194: ok 39612 -194: ok 39613 -194: ok 39614 -194: ok 39615 -194: ok 39616 -194: ok 39617 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39684 -194: ok 39685 -194: ok 39686 -194: ok 39687 -194: ok 39688 -194: ok 39689 -194: ok 39690 -194: ok 39691 -194: ok 39692 -194: ok 39693 -194: ok 39694 -194: ok 39695 -194: ok 39696 -194: ok 39697 -194: ok 39698 -194: ok 39699 -194: ok 39700 -194: ok 39701 -194: ok 39702 -194: ok 39703 -194: ok 39704 -194: ok 39705 -194: ok 39706 -194: ok 39707 -194: ok 39708 -194: ok 39709 -194: ok 39710 -194: ok 39711 -194: ok 39712 -194: ok 39713 -194: ok 39714 -194: ok 39715 -194: ok 39716 -194: ok 39717 -194: ok 39718 -194: ok 39719 -194: ok 39720 -194: ok 39721 -194: ok 39722 -194: ok 39723 -194: ok 39724 -194: ok 39725 -194: ok 39726 -194: ok 39727 -194: ok 39728 -194: ok 39729 -194: ok 39730 -194: ok 39731 -194: ok 39732 -194: ok 39733 -194: ok 39734 -194: ok 39735 -194: ok 39736 -194: ok 39737 -194: ok 39738 -194: ok 39739 -194: ok 39740 -194: ok 39741 -194: ok 39742 -194: ok 39743 -194: ok 39744 -194: ok 39745 -194: ok 39746 -194: ok 39747 -194: ok 39748 -194: ok 39749 -194: ok 39750 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39950 -194: ok 39951 -194: ok 39952 -194: ok 39953 -194: ok 39954 -194: ok 39955 -194: ok 39956 -194: ok 39957 -194: ok 39958 -194: ok 39959 -194: ok 39960 -194: ok 39961 -194: ok 39962 -194: ok 39963 -194: ok 39964 -194: ok 39965 -194: ok 39966 -194: ok 39967 -194: ok 39968 -194: ok 39969 -194: ok 39970 -194: ok 39971 -194: ok 39972 -194: ok 39973 -194: ok 39974 -194: ok 39975 -194: ok 39976 -194: ok 39977 -194: ok 39978 -194: ok 39979 -194: ok 39980 -194: ok 39981 -194: ok 39982 -194: ok 39983 -194: ok 39984 -194: ok 39985 -194: ok 39986 -194: ok 39987 -194: ok 39988 -194: ok 39989 -194: ok 39990 -194: ok 39991 -194: ok 39992 -194: ok 39993 -194: ok 39994 -194: ok 39995 -194: ok 39996 -194: ok 39997 -194: ok 39998 -194: ok 39999 -194: ok 40000 -194: ok 40001 -194: ok 40002 -194: ok 40003 -194: ok 40004 -194: ok 40005 -194: ok 40006 -194: ok 40007 -194: ok 40008 -194: ok 40009 -194: ok 40010 -194: ok 40011 -194: ok 40012 -194: ok 40013 -194: ok 40014 -194: ok 40015 -194: ok 40016 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40083 -194: ok 40084 -194: ok 40085 -194: ok 40086 -194: ok 40087 -194: ok 40088 -194: ok 40089 -194: ok 40090 -194: ok 40091 -194: ok 40092 -194: ok 40093 -194: ok 40094 -194: ok 40095 -194: ok 40096 -194: ok 40097 -194: ok 40098 -194: ok 40099 -194: ok 40100 -194: ok 40101 -194: ok 40102 -194: ok 40103 -194: ok 40104 -194: ok 40105 -194: ok 40106 -194: ok 40107 -194: ok 40108 -194: ok 40109 -194: ok 40110 -194: ok 40111 -194: ok 40112 -194: ok 40113 -194: ok 40114 -194: ok 40115 -194: ok 40116 -194: ok 40117 -194: ok 40118 -194: ok 40119 -194: ok 40120 -194: ok 40121 -194: ok 40122 -194: ok 40123 -194: ok 40124 -194: ok 40125 -194: ok 40126 -194: ok 40127 -194: ok 40128 -194: ok 40129 -194: ok 40130 -194: ok 40131 -194: ok 40132 -194: ok 40133 -194: ok 40134 -194: ok 40135 -194: ok 40136 -194: ok 40137 -194: ok 40138 -194: ok 40139 -194: ok 40140 -194: ok 40141 -194: ok 40142 -194: ok 40143 -194: ok 40144 -194: ok 40145 -194: ok 40146 -194: ok 40147 -194: ok 40148 -194: ok 40149 -194: ok 40150 -194: ok 40151 -194: ok 40152 -194: ok 40153 -194: ok 40154 -194: ok 40155 -194: ok 40156 -194: ok 40157 -194: ok 40158 -194: ok 40159 -194: ok 40160 -194: ok 40161 -194: ok 40162 -194: ok 40163 -194: ok 40164 -194: ok 40165 -194: ok 40166 -194: ok 40167 -194: ok 40168 -194: ok 40169 -194: ok 40170 -194: ok 40171 -194: ok 40172 -194: ok 40173 -194: ok 40174 -194: ok 40175 -194: ok 40176 -194: ok 40177 -194: ok 40178 -194: ok 40179 -194: ok 40180 -194: ok 40181 -194: ok 40182 -194: ok 40183 -194: ok 40184 -194: ok 40185 -194: ok 40186 -194: ok 40187 -194: ok 40188 -194: ok 40189 -194: ok 40190 -194: ok 40191 -194: ok 40192 -194: ok 40193 -194: ok 40194 -194: ok 40195 -194: ok 40196 -194: ok 40197 -194: ok 40198 -194: ok 40199 -194: ok 40200 -194: ok 40201 -194: ok 40202 -194: ok 40203 -194: ok 40204 -194: ok 40205 -194: ok 40206 -194: ok 40207 -194: ok 40208 -194: ok 40209 -194: ok 40210 -194: ok 40211 -194: ok 40212 -194: ok 40213 -194: ok 40214 -194: ok 40215 -194: ok 40216 -194: ok 40217 -194: ok 40218 -194: ok 40219 -194: ok 40220 -194: ok 40221 -194: ok 40222 -194: ok 40223 -194: ok 40224 -194: ok 40225 -194: ok 40226 -194: ok 40227 -194: ok 40228 -194: ok 40229 -194: ok 40230 -194: ok 40231 -194: ok 40232 -194: ok 40233 -194: ok 40234 -194: ok 40235 -194: ok 40236 -194: ok 40237 -194: ok 40238 -194: ok 40239 -194: ok 40240 -194: ok 40241 -194: ok 40242 -194: ok 40243 -194: ok 40244 -194: ok 40245 -194: ok 40246 -194: ok 40247 -194: ok 40248 -194: ok 40249 -194: ok 40250 -194: ok 40251 -194: ok 40252 -194: ok 40253 -194: ok 40254 -194: ok 40255 -194: ok 40256 -194: ok 40257 -194: ok 40258 -194: ok 40259 -194: ok 40260 -194: ok 40261 -194: ok 40262 -194: ok 40263 -194: ok 40264 -194: ok 40265 -194: ok 40266 -194: ok 40267 -194: ok 40268 -194: ok 40269 -194: ok 40270 -194: ok 40271 -194: ok 40272 -194: ok 40273 -194: ok 40274 -194: ok 40275 -194: ok 40276 -194: ok 40277 -194: ok 40278 -194: ok 40279 -194: ok 40280 -194: ok 40281 -194: ok 40282 -194: ok 40283 -194: ok 40284 -194: ok 40285 -194: ok 40286 -194: ok 40287 -194: ok 40288 -194: ok 40289 -194: ok 40290 -194: ok 40291 -194: ok 40292 -194: ok 40293 -194: ok 40294 -194: ok 40295 -194: ok 40296 -194: ok 40297 -194: ok 40298 -194: ok 40299 -194: ok 40300 -194: ok 40301 -194: ok 40302 -194: ok 40303 -194: ok 40304 -194: ok 40305 -194: ok 40306 -194: ok 40307 -194: ok 40308 -194: ok 40309 -194: ok 40310 -194: ok 40311 -194: ok 40312 -194: ok 40313 -194: ok 40314 -194: ok 40315 -194: ok 40316 -194: ok 40317 -194: ok 40318 -194: ok 40319 -194: ok 40320 -194: ok 40321 -194: ok 40322 -194: ok 40323 -194: ok 40324 -194: ok 40325 -194: ok 40326 -194: ok 40327 -194: ok 40328 -194: ok 40329 -194: ok 40330 -194: ok 40331 -194: ok 40332 -194: ok 40333 -194: ok 40334 -194: ok 40335 -194: ok 40336 -194: ok 40337 -194: ok 40338 -194: ok 40339 -194: ok 40340 -194: ok 40341 -194: ok 40342 -194: ok 40343 -194: ok 40344 -194: ok 40345 -194: ok 40346 -194: ok 40347 -194: ok 40348 -194: ok 40349 -194: ok 40350 -194: ok 40351 -194: ok 40352 -194: ok 40353 -194: ok 40354 -194: ok 40355 -194: ok 40356 -194: ok 40357 -194: ok 40358 -194: ok 40359 -194: ok 40360 -194: ok 40361 -194: ok 40362 -194: ok 40363 -194: ok 40364 -194: ok 40365 -194: ok 40366 -194: ok 40367 -194: ok 40368 -194: ok 40369 -194: ok 40370 -194: ok 40371 -194: ok 40372 -194: ok 40373 -194: ok 40374 -194: ok 40375 -194: ok 40376 -194: ok 40377 -194: ok 40378 -194: ok 40379 -194: ok 40380 -194: ok 40381 -194: ok 40382 -194: ok 40383 -194: ok 40384 -194: ok 40385 -194: ok 40386 -194: ok 40387 -194: ok 40388 -194: ok 40389 -194: ok 40390 -194: ok 40391 -194: ok 40392 -194: ok 40393 -194: ok 40394 -194: ok 40395 -194: ok 40396 -194: ok 40397 -194: ok 40398 -194: ok 40399 -194: ok 40400 -194: ok 40401 -194: ok 40402 -194: ok 40403 -194: ok 40404 -194: ok 40405 -194: ok 40406 -194: ok 40407 -194: ok 40408 -194: ok 40409 -194: ok 40410 -194: ok 40411 -194: ok 40412 -194: ok 40413 -194: ok 40414 -194: ok 40415 -194: ok 40416 -194: ok 40417 -194: ok 40418 -194: ok 40419 -194: ok 40420 -194: ok 40421 -194: ok 40422 -194: ok 40423 -194: ok 40424 -194: ok 40425 -194: ok 40426 -194: ok 40427 -194: ok 40428 -194: ok 40429 -194: ok 40430 -194: ok 40431 -194: ok 40432 -194: ok 40433 -194: ok 40434 -194: ok 40435 -194: ok 40436 -194: ok 40437 -194: ok 40438 -194: ok 40439 -194: ok 40440 -194: ok 40441 -194: ok 40442 -194: ok 40443 -194: ok 40444 -194: ok 40445 -194: ok 40446 -194: ok 40447 -194: ok 40448 -194: ok 40449 -194: ok 40450 -194: ok 40451 -194: ok 40452 -194: ok 40453 -194: ok 40454 -194: ok 40455 -194: ok 40456 -194: ok 40457 -194: ok 40458 -194: ok 40459 -194: ok 40460 -194: ok 40461 -194: ok 40462 -194: ok 40463 -194: ok 40464 -194: ok 40465 -194: ok 40466 -194: ok 40467 -194: ok 40468 -194: ok 40469 -194: ok 40470 -194: ok 40471 -194: ok 40472 -194: ok 40473 -194: ok 40474 -194: ok 40475 -194: ok 40476 -194: ok 40477 -194: ok 40478 -194: ok 40479 -194: ok 40480 -194: ok 40481 -194: ok 40482 -194: ok 40483 -194: ok 40484 -194: ok 40485 -194: ok 40486 -194: ok 40487 -194: ok 40488 -194: ok 40489 -194: ok 40490 -194: ok 40491 -194: ok 40492 -194: ok 40493 -194: ok 40494 -194: ok 40495 -194: ok 40496 -194: ok 40497 -194: ok 40498 -194: ok 40499 -194: ok 40500 -194: ok 40501 -194: ok 40502 -194: ok 40503 -194: ok 40504 -194: ok 40505 -194: ok 40506 -194: ok 40507 -194: ok 40508 -194: ok 40509 -194: ok 40510 -194: ok 40511 -194: ok 40512 -194: ok 40513 -194: ok 40514 -194: ok 40515 -194: ok 40516 -194: ok 40517 -194: ok 40518 -194: ok 40519 -194: ok 40520 -194: ok 40521 -194: ok 40522 -194: ok 40523 -194: ok 40524 -194: ok 40525 -194: ok 40526 -194: ok 40527 -194: ok 40528 -194: ok 40529 -194: ok 40530 -194: ok 40531 -194: ok 40532 -194: ok 40533 -194: ok 40534 -194: ok 40535 -194: ok 40536 -194: ok 40537 -194: ok 40538 -194: ok 40539 -194: ok 40540 -194: ok 40541 -194: ok 40542 -194: ok 40543 -194: ok 40544 -194: ok 40545 -194: ok 40546 -194: ok 40547 -194: ok 40548 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40881 -194: ok 40882 -194: ok 40883 -194: ok 40884 -194: ok 40885 -194: ok 40886 -194: ok 40887 -194: ok 40888 -194: ok 40889 -194: ok 40890 -194: ok 40891 -194: ok 40892 -194: ok 40893 -194: ok 40894 -194: ok 40895 -194: ok 40896 -194: ok 40897 -194: ok 40898 -194: ok 40899 -194: ok 40900 -194: ok 40901 -194: ok 40902 -194: ok 40903 -194: ok 40904 -194: ok 40905 -194: ok 40906 -194: ok 40907 -194: ok 40908 -194: ok 40909 -194: ok 40910 -194: ok 40911 -194: ok 40912 -194: ok 40913 -194: ok 40914 -194: ok 40915 -194: ok 40916 -194: ok 40917 -194: ok 40918 -194: ok 40919 -194: ok 40920 -194: ok 40921 -194: ok 40922 -194: ok 40923 -194: ok 40924 -194: ok 40925 -194: ok 40926 -194: ok 40927 -194: ok 40928 -194: ok 40929 -194: ok 40930 -194: ok 40931 -194: ok 40932 -194: ok 40933 -194: ok 40934 -194: ok 40935 -194: ok 40936 -194: ok 40937 -194: ok 40938 -194: ok 40939 -194: ok 40940 -194: ok 40941 -194: ok 40942 -194: ok 40943 -194: ok 40944 -194: ok 40945 -194: ok 40946 -194: ok 40947 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41014 -194: ok 41015 -194: ok 41016 -194: ok 41017 -194: ok 41018 -194: ok 41019 -194: ok 41020 -194: ok 41021 -194: ok 41022 -194: ok 41023 -194: ok 41024 -194: ok 41025 -194: ok 41026 -194: ok 41027 -194: ok 41028 -194: ok 41029 -194: ok 41030 -194: ok 41031 -194: ok 41032 -194: ok 41033 -194: ok 41034 -194: ok 41035 -194: ok 41036 -194: ok 41037 -194: ok 41038 -194: ok 41039 -194: ok 41040 -194: ok 41041 -194: ok 41042 -194: ok 41043 -194: ok 41044 -194: ok 41045 -194: ok 41046 -194: ok 41047 -194: ok 41048 -194: ok 41049 -194: ok 41050 -194: ok 41051 -194: ok 41052 -194: ok 41053 -194: ok 41054 -194: ok 41055 -194: ok 41056 -194: ok 41057 -194: ok 41058 -194: ok 41059 -194: ok 41060 -194: ok 41061 -194: ok 41062 -194: ok 41063 -194: ok 41064 -194: ok 41065 -194: ok 41066 -194: ok 41067 -194: ok 41068 -194: ok 41069 -194: ok 41070 -194: ok 41071 -194: ok 41072 -194: ok 41073 -194: ok 41074 -194: ok 41075 -194: ok 41076 -194: ok 41077 -194: ok 41078 -194: ok 41079 -194: ok 41080 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41147 -194: ok 41148 -194: ok 41149 -194: ok 41150 -194: ok 41151 -194: ok 41152 -194: ok 41153 -194: ok 41154 -194: ok 41155 -194: ok 41156 -194: ok 41157 -194: ok 41158 -194: ok 41159 -194: ok 41160 -194: ok 41161 -194: ok 41162 -194: ok 41163 -194: ok 41164 -194: ok 41165 -194: ok 41166 -194: ok 41167 -194: ok 41168 -194: ok 41169 -194: ok 41170 -194: ok 41171 -194: ok 41172 -194: ok 41173 -194: ok 41174 -194: ok 41175 -194: ok 41176 -194: ok 41177 -194: ok 41178 -194: ok 41179 -194: ok 41180 -194: ok 41181 -194: ok 41182 -194: ok 41183 -194: ok 41184 -194: ok 41185 -194: ok 41186 -194: ok 41187 -194: ok 41188 -194: ok 41189 -194: ok 41190 -194: ok 41191 -194: ok 41192 -194: ok 41193 -194: ok 41194 -194: ok 41195 -194: ok 41196 -194: ok 41197 -194: ok 41198 -194: ok 41199 -194: ok 41200 -194: ok 41201 -194: ok 41202 -194: ok 41203 -194: ok 41204 -194: ok 41205 -194: ok 41206 -194: ok 41207 -194: ok 41208 -194: ok 41209 -194: ok 41210 -194: ok 41211 -194: ok 41212 -194: ok 41213 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41280 -194: ok 41281 -194: ok 41282 -194: ok 41283 -194: ok 41284 -194: ok 41285 -194: ok 41286 -194: ok 41287 -194: ok 41288 -194: ok 41289 -194: ok 41290 -194: ok 41291 -194: ok 41292 -194: ok 41293 -194: ok 41294 -194: ok 41295 -194: ok 41296 -194: ok 41297 -194: ok 41298 -194: ok 41299 -194: ok 41300 -194: ok 41301 -194: ok 41302 -194: ok 41303 -194: ok 41304 -194: ok 41305 -194: ok 41306 -194: ok 41307 -194: ok 41308 -194: ok 41309 -194: ok 41310 -194: ok 41311 -194: ok 41312 -194: ok 41313 -194: ok 41314 -194: ok 41315 -194: ok 41316 -194: ok 41317 -194: ok 41318 -194: ok 41319 -194: ok 41320 -194: ok 41321 -194: ok 41322 -194: ok 41323 -194: ok 41324 -194: ok 41325 -194: ok 41326 -194: ok 41327 -194: ok 41328 -194: ok 41329 -194: ok 41330 -194: ok 41331 -194: ok 41332 -194: ok 41333 -194: ok 41334 -194: ok 41335 -194: ok 41336 -194: ok 41337 -194: ok 41338 -194: ok 41339 -194: ok 41340 -194: ok 41341 -194: ok 41342 -194: ok 41343 -194: ok 41344 -194: ok 41345 -194: ok 41346 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41413 -194: ok 41414 -194: ok 41415 -194: ok 41416 -194: ok 41417 -194: ok 41418 -194: ok 41419 -194: ok 41420 -194: ok 41421 -194: ok 41422 -194: ok 41423 -194: ok 41424 -194: ok 41425 -194: ok 41426 -194: ok 41427 -194: ok 41428 -194: ok 41429 -194: ok 41430 -194: ok 41431 -194: ok 41432 -194: ok 41433 -194: ok 41434 -194: ok 41435 -194: ok 41436 -194: ok 41437 -194: ok 41438 -194: ok 41439 -194: ok 41440 -194: ok 41441 -194: ok 41442 -194: ok 41443 -194: ok 41444 -194: ok 41445 -194: ok 41446 -194: ok 41447 -194: ok 41448 -194: ok 41449 -194: ok 41450 -194: ok 41451 -194: ok 41452 -194: ok 41453 -194: ok 41454 -194: ok 41455 -194: ok 41456 -194: ok 41457 -194: ok 41458 -194: ok 41459 -194: ok 41460 -194: ok 41461 -194: ok 41462 -194: ok 41463 -194: ok 41464 -194: ok 41465 -194: ok 41466 -194: ok 41467 -194: ok 41468 -194: ok 41469 -194: ok 41470 -194: ok 41471 -194: ok 41472 -194: ok 41473 -194: ok 41474 -194: ok 41475 -194: ok 41476 -194: ok 41477 -194: ok 41478 -194: ok 41479 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41945 -194: ok 41946 -194: ok 41947 -194: ok 41948 -194: ok 41949 -194: ok 41950 -194: ok 41951 -194: ok 41952 -194: ok 41953 -194: ok 41954 -194: ok 41955 -194: ok 41956 -194: ok 41957 -194: ok 41958 -194: ok 41959 -194: ok 41960 -194: ok 41961 -194: ok 41962 -194: ok 41963 -194: ok 41964 -194: ok 41965 -194: ok 41966 -194: ok 41967 -194: ok 41968 -194: ok 41969 -194: ok 41970 -194: ok 41971 -194: ok 41972 -194: ok 41973 -194: ok 41974 -194: ok 41975 -194: ok 41976 -194: ok 41977 -194: ok 41978 -194: ok 41979 -194: ok 41980 -194: ok 41981 -194: ok 41982 -194: ok 41983 -194: ok 41984 -194: ok 41985 -194: ok 41986 -194: ok 41987 -194: ok 41988 -194: ok 41989 -194: ok 41990 -194: ok 41991 -194: ok 41992 -194: ok 41993 -194: ok 41994 -194: ok 41995 -194: ok 41996 -194: ok 41997 -194: ok 41998 -194: ok 41999 -194: ok 42000 -194: ok 42001 -194: ok 42002 -194: ok 42003 -194: ok 42004 -194: ok 42005 -194: ok 42006 -194: ok 42007 -194: ok 42008 -194: ok 42009 -194: ok 42010 -194: ok 42011 -194: ok 42012 -194: ok 42013 -194: ok 42014 -194: ok 42015 -194: ok 42016 -194: ok 42017 -194: ok 42018 -194: ok 42019 -194: ok 42020 -194: ok 42021 -194: ok 42022 -194: ok 42023 -194: ok 42024 -194: ok 42025 -194: ok 42026 -194: ok 42027 -194: ok 42028 -194: ok 42029 -194: ok 42030 -194: ok 42031 -194: ok 42032 -194: ok 42033 -194: ok 42034 -194: ok 42035 -194: ok 42036 -194: ok 42037 -194: ok 42038 -194: ok 42039 -194: ok 42040 -194: ok 42041 -194: ok 42042 -194: ok 42043 -194: ok 42044 -194: ok 42045 -194: ok 42046 -194: ok 42047 -194: ok 42048 -194: ok 42049 -194: ok 42050 -194: ok 42051 -194: ok 42052 -194: ok 42053 -194: ok 42054 -194: ok 42055 -194: ok 42056 -194: ok 42057 -194: ok 42058 -194: ok 42059 -194: ok 42060 -194: ok 42061 -194: ok 42062 -194: ok 42063 -194: ok 42064 -194: ok 42065 -194: ok 42066 -194: ok 42067 -194: ok 42068 -194: ok 42069 -194: ok 42070 -194: ok 42071 -194: ok 42072 -194: ok 42073 -194: ok 42074 -194: ok 42075 -194: ok 42076 -194: ok 42077 -194: ok 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42211 -194: ok 42212 -194: ok 42213 -194: ok 42214 -194: ok 42215 -194: ok 42216 -194: ok 42217 -194: ok 42218 -194: ok 42219 -194: ok 42220 -194: ok 42221 -194: ok 42222 -194: ok 42223 -194: ok 42224 -194: ok 42225 -194: ok 42226 -194: ok 42227 -194: ok 42228 -194: ok 42229 -194: ok 42230 -194: ok 42231 -194: ok 42232 -194: ok 42233 -194: ok 42234 -194: ok 42235 -194: ok 42236 -194: ok 42237 -194: ok 42238 -194: ok 42239 -194: ok 42240 -194: ok 42241 -194: ok 42242 -194: ok 42243 -194: ok 42244 -194: ok 42245 -194: ok 42246 -194: ok 42247 -194: ok 42248 -194: ok 42249 -194: ok 42250 -194: ok 42251 -194: ok 42252 -194: ok 42253 -194: ok 42254 -194: ok 42255 -194: ok 42256 -194: ok 42257 -194: ok 42258 -194: ok 42259 -194: ok 42260 -194: ok 42261 -194: ok 42262 -194: ok 42263 -194: ok 42264 -194: ok 42265 -194: ok 42266 -194: ok 42267 -194: ok 42268 -194: ok 42269 -194: ok 42270 -194: ok 42271 -194: ok 42272 -194: ok 42273 -194: ok 42274 -194: ok 42275 -194: ok 42276 -194: ok 42277 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42344 -194: ok 42345 -194: ok 42346 -194: ok 42347 -194: ok 42348 -194: ok 42349 -194: ok 42350 -194: ok 42351 -194: ok 42352 -194: ok 42353 -194: ok 42354 -194: ok 42355 -194: ok 42356 -194: ok 42357 -194: ok 42358 -194: ok 42359 -194: ok 42360 -194: ok 42361 -194: ok 42362 -194: ok 42363 -194: ok 42364 -194: ok 42365 -194: ok 42366 -194: ok 42367 -194: ok 42368 -194: ok 42369 -194: ok 42370 -194: ok 42371 -194: ok 42372 -194: ok 42373 -194: ok 42374 -194: ok 42375 -194: ok 42376 -194: ok 42377 -194: ok 42378 -194: ok 42379 -194: ok 42380 -194: ok 42381 -194: ok 42382 -194: ok 42383 -194: ok 42384 -194: ok 42385 -194: ok 42386 -194: ok 42387 -194: ok 42388 -194: ok 42389 -194: ok 42390 -194: ok 42391 -194: ok 42392 -194: ok 42393 -194: ok 42394 -194: ok 42395 -194: ok 42396 -194: ok 42397 -194: ok 42398 -194: ok 42399 -194: ok 42400 -194: ok 42401 -194: ok 42402 -194: ok 42403 -194: ok 42404 -194: ok 42405 -194: ok 42406 -194: ok 42407 -194: ok 42408 -194: ok 42409 -194: ok 42410 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42610 -194: ok 42611 -194: ok 42612 -194: ok 42613 -194: ok 42614 -194: ok 42615 -194: ok 42616 -194: ok 42617 -194: ok 42618 -194: ok 42619 -194: ok 42620 -194: ok 42621 -194: ok 42622 -194: ok 42623 -194: ok 42624 -194: ok 42625 -194: ok 42626 -194: ok 42627 -194: ok 42628 -194: ok 42629 -194: ok 42630 -194: ok 42631 -194: ok 42632 -194: ok 42633 -194: ok 42634 -194: ok 42635 -194: ok 42636 -194: ok 42637 -194: ok 42638 -194: ok 42639 -194: ok 42640 -194: ok 42641 -194: ok 42642 -194: ok 42643 -194: ok 42644 -194: ok 42645 -194: ok 42646 -194: ok 42647 -194: ok 42648 -194: ok 42649 -194: ok 42650 -194: ok 42651 -194: ok 42652 -194: ok 42653 -194: ok 42654 -194: ok 42655 -194: ok 42656 -194: ok 42657 -194: ok 42658 -194: ok 42659 -194: ok 42660 -194: ok 42661 -194: ok 42662 -194: ok 42663 -194: ok 42664 -194: ok 42665 -194: ok 42666 -194: ok 42667 -194: ok 42668 -194: ok 42669 -194: ok 42670 -194: ok 42671 -194: ok 42672 -194: ok 42673 -194: ok 42674 -194: ok 42675 -194: ok 42676 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45137 -194: ok 45138 -194: ok 45139 -194: ok 45140 -194: ok 45141 -194: ok 45142 -194: ok 45143 -194: ok 45144 -194: ok 45145 -194: ok 45146 -194: ok 45147 -194: ok 45148 -194: ok 45149 -194: ok 45150 -194: ok 45151 -194: ok 45152 -194: ok 45153 -194: ok 45154 -194: ok 45155 -194: ok 45156 -194: ok 45157 -194: ok 45158 -194: ok 45159 -194: ok 45160 -194: ok 45161 -194: ok 45162 -194: ok 45163 -194: ok 45164 -194: ok 45165 -194: ok 45166 -194: ok 45167 -194: ok 45168 -194: ok 45169 -194: ok 45170 -194: ok 45171 -194: ok 45172 -194: ok 45173 -194: ok 45174 -194: ok 45175 -194: ok 45176 -194: ok 45177 -194: ok 45178 -194: ok 45179 -194: ok 45180 -194: ok 45181 -194: ok 45182 -194: ok 45183 -194: ok 45184 -194: ok 45185 -194: ok 45186 -194: ok 45187 -194: ok 45188 -194: ok 45189 -194: ok 45190 -194: ok 45191 -194: ok 45192 -194: ok 45193 -194: ok 45194 -194: ok 45195 -194: ok 45196 -194: ok 45197 -194: ok 45198 -194: ok 45199 -194: ok 45200 -194: ok 45201 -194: ok 45202 -194: ok 45203 -194: ok 45204 -194: ok 45205 -194: ok 45206 -194: ok 45207 -194: ok 45208 -194: ok 45209 -194: ok 45210 -194: ok 45211 -194: ok 45212 -194: ok 45213 -194: ok 45214 -194: ok 45215 -194: ok 45216 -194: ok 45217 -194: ok 45218 -194: ok 45219 -194: ok 45220 -194: ok 45221 -194: ok 45222 -194: ok 45223 -194: ok 45224 -194: ok 45225 -194: ok 45226 -194: ok 45227 -194: ok 45228 -194: ok 45229 -194: ok 45230 -194: ok 45231 -194: ok 45232 -194: ok 45233 -194: ok 45234 -194: ok 45235 -194: ok 45236 -194: ok 45237 -194: ok 45238 -194: ok 45239 -194: ok 45240 -194: ok 45241 -194: ok 45242 -194: ok 45243 -194: ok 45244 -194: ok 45245 -194: ok 45246 -194: ok 45247 -194: ok 45248 -194: ok 45249 -194: ok 45250 -194: ok 45251 -194: ok 45252 -194: ok 45253 -194: ok 45254 -194: ok 45255 -194: ok 45256 -194: ok 45257 -194: ok 45258 -194: ok 45259 -194: ok 45260 -194: ok 45261 -194: ok 45262 -194: ok 45263 -194: ok 45264 -194: ok 45265 -194: ok 45266 -194: ok 45267 -194: ok 45268 -194: ok 45269 -194: ok 45270 -194: ok 45271 -194: ok 45272 -194: ok 45273 -194: ok 45274 -194: ok 45275 -194: ok 45276 -194: ok 45277 -194: ok 45278 -194: ok 45279 -194: ok 45280 -194: ok 45281 -194: ok 45282 -194: ok 45283 -194: ok 45284 -194: ok 45285 -194: ok 45286 -194: ok 45287 -194: ok 45288 -194: ok 45289 -194: ok 45290 -194: ok 45291 -194: ok 45292 -194: ok 45293 -194: ok 45294 -194: ok 45295 -194: ok 45296 -194: ok 45297 -194: ok 45298 -194: ok 45299 -194: ok 45300 -194: ok 45301 -194: ok 45302 -194: ok 45303 -194: ok 45304 -194: ok 45305 -194: ok 45306 -194: ok 45307 -194: ok 45308 -194: ok 45309 -194: ok 45310 -194: ok 45311 -194: ok 45312 -194: ok 45313 -194: ok 45314 -194: ok 45315 -194: ok 45316 -194: ok 45317 -194: ok 45318 -194: ok 45319 -194: ok 45320 -194: ok 45321 -194: ok 45322 -194: ok 45323 -194: ok 45324 -194: ok 45325 -194: ok 45326 -194: ok 45327 -194: ok 45328 -194: ok 45329 -194: ok 45330 -194: ok 45331 -194: ok 45332 -194: ok 45333 -194: ok 45334 -194: ok 45335 -194: ok 45336 -194: ok 45337 -194: ok 45338 -194: ok 45339 -194: ok 45340 -194: ok 45341 -194: ok 45342 -194: ok 45343 -194: ok 45344 -194: ok 45345 -194: ok 45346 -194: ok 45347 -194: ok 45348 -194: ok 45349 -194: ok 45350 -194: ok 45351 -194: ok 45352 -194: ok 45353 -194: ok 45354 -194: ok 45355 -194: ok 45356 -194: ok 45357 -194: ok 45358 -194: ok 45359 -194: ok 45360 -194: ok 45361 -194: ok 45362 -194: ok 45363 -194: ok 45364 -194: ok 45365 -194: ok 45366 -194: ok 45367 -194: ok 45368 -194: ok 45369 -194: ok 45370 -194: ok 45371 -194: ok 45372 -194: ok 45373 -194: ok 45374 -194: ok 45375 -194: ok 45376 -194: ok 45377 -194: ok 45378 -194: ok 45379 -194: ok 45380 -194: ok 45381 -194: ok 45382 -194: ok 45383 -194: ok 45384 -194: ok 45385 -194: ok 45386 -194: ok 45387 -194: ok 45388 -194: ok 45389 -194: ok 45390 -194: ok 45391 -194: ok 45392 -194: ok 45393 -194: ok 45394 -194: ok 45395 -194: ok 45396 -194: ok 45397 -194: ok 45398 -194: ok 45399 -194: ok 45400 -194: ok 45401 -194: ok 45402 -194: ok 45403 -194: ok 45404 -194: ok 45405 -194: ok 45406 -194: ok 45407 -194: ok 45408 -194: ok 45409 -194: ok 45410 -194: ok 45411 -194: ok 45412 -194: ok 45413 -194: ok 45414 -194: ok 45415 -194: ok 45416 -194: ok 45417 -194: ok 45418 -194: ok 45419 -194: ok 45420 -194: ok 45421 -194: ok 45422 -194: ok 45423 -194: ok 45424 -194: ok 45425 -194: ok 45426 -194: ok 45427 -194: ok 45428 -194: ok 45429 -194: ok 45430 -194: ok 45431 -194: ok 45432 -194: ok 45433 -194: ok 45434 -194: ok 45435 -194: ok 45436 -194: ok 45437 -194: ok 45438 -194: ok 45439 -194: ok 45440 -194: ok 45441 -194: ok 45442 -194: ok 45443 -194: ok 45444 -194: ok 45445 -194: ok 45446 -194: ok 45447 -194: ok 45448 -194: ok 45449 -194: ok 45450 -194: ok 45451 -194: ok 45452 -194: ok 45453 -194: ok 45454 -194: ok 45455 -194: ok 45456 -194: ok 45457 -194: ok 45458 -194: ok 45459 -194: ok 45460 -194: ok 45461 -194: ok 45462 -194: ok 45463 -194: ok 45464 -194: ok 45465 -194: ok 45466 -194: ok 45467 -194: ok 45468 -194: ok 45469 -194: ok 45470 -194: ok 45471 -194: ok 45472 -194: ok 45473 -194: ok 45474 -194: ok 45475 -194: ok 45476 -194: ok 45477 -194: ok 45478 -194: ok 45479 -194: ok 45480 -194: ok 45481 -194: ok 45482 -194: ok 45483 -194: ok 45484 -194: ok 45485 -194: ok 45486 -194: ok 45487 -194: ok 45488 -194: ok 45489 -194: ok 45490 -194: ok 45491 -194: ok 45492 -194: ok 45493 -194: ok 45494 -194: ok 45495 -194: ok 45496 -194: ok 45497 -194: ok 45498 -194: ok 45499 -194: ok 45500 -194: ok 45501 -194: ok 45502 -194: ok 45503 -194: ok 45504 -194: ok 45505 -194: ok 45506 -194: ok 45507 -194: ok 45508 -194: ok 45509 -194: ok 45510 -194: ok 45511 -194: ok 45512 -194: ok 45513 -194: ok 45514 -194: ok 45515 -194: ok 45516 -194: ok 45517 -194: ok 45518 -194: ok 45519 -194: ok 45520 -194: ok 45521 -194: ok 45522 -194: ok 45523 -194: ok 45524 -194: ok 45525 -194: ok 45526 -194: ok 45527 -194: ok 45528 -194: ok 45529 -194: ok 45530 -194: ok 45531 -194: ok 45532 -194: ok 45533 -194: ok 45534 -194: ok 45535 -194: ok 45536 -194: ok 45537 -194: ok 45538 -194: ok 45539 -194: ok 45540 -194: ok 45541 -194: ok 45542 -194: ok 45543 -194: ok 45544 -194: ok 45545 -194: ok 45546 -194: ok 45547 -194: ok 45548 -194: ok 45549 -194: ok 45550 -194: ok 45551 -194: ok 45552 -194: ok 45553 -194: ok 45554 -194: ok 45555 -194: ok 45556 -194: ok 45557 -194: ok 45558 -194: ok 45559 -194: ok 45560 -194: ok 45561 -194: ok 45562 -194: ok 45563 -194: ok 45564 -194: ok 45565 -194: ok 45566 -194: ok 45567 -194: ok 45568 -194: ok 45569 -194: ok 45570 -194: ok 45571 -194: ok 45572 -194: ok 45573 -194: ok 45574 -194: ok 45575 -194: ok 45576 -194: ok 45577 -194: ok 45578 -194: ok 45579 -194: ok 45580 -194: ok 45581 -194: ok 45582 -194: ok 45583 -194: ok 45584 -194: ok 45585 -194: ok 45586 -194: ok 45587 -194: ok 45588 -194: ok 45589 -194: ok 45590 -194: ok 45591 -194: ok 45592 -194: ok 45593 -194: ok 45594 -194: ok 45595 -194: ok 45596 -194: ok 45597 -194: ok 45598 -194: ok 45599 -194: ok 45600 -194: ok 45601 -194: ok 45602 -194: ok 45603 -194: ok 45604 -194: ok 45605 -194: ok 45606 -194: ok 45607 -194: ok 45608 -194: ok 45609 -194: ok 45610 -194: ok 45611 -194: ok 45612 -194: ok 45613 -194: ok 45614 -194: ok 45615 -194: ok 45616 -194: ok 45617 -194: ok 45618 -194: ok 45619 -194: ok 45620 -194: ok 45621 -194: ok 45622 -194: ok 45623 -194: ok 45624 -194: ok 45625 -194: ok 45626 -194: ok 45627 -194: ok 45628 -194: ok 45629 -194: ok 45630 -194: ok 45631 -194: ok 45632 -194: ok 45633 -194: ok 45634 -194: ok 45635 -194: ok 45636 -194: ok 45637 -194: ok 45638 -194: ok 45639 -194: ok 45640 -194: ok 45641 -194: ok 45642 -194: ok 45643 -194: ok 45644 -194: ok 45645 -194: ok 45646 -194: ok 45647 -194: ok 45648 -194: ok 45649 -194: ok 45650 -194: ok 45651 -194: ok 45652 -194: ok 45653 -194: ok 45654 -194: ok 45655 -194: ok 45656 -194: ok 45657 -194: ok 45658 -194: ok 45659 -194: ok 45660 -194: ok 45661 -194: ok 45662 -194: ok 45663 -194: ok 45664 -194: ok 45665 -194: ok 45666 -194: ok 45667 -194: ok 45668 -194: ok 45669 -194: ok 45670 -194: ok 45671 -194: ok 45672 -194: ok 45673 -194: ok 45674 -194: ok 45675 -194: ok 45676 -194: ok 45677 -194: ok 45678 -194: ok 45679 -194: ok 45680 -194: ok 45681 -194: ok 45682 -194: ok 45683 -194: ok 45684 -194: ok 45685 -194: ok 45686 -194: ok 45687 -194: ok 45688 -194: ok 45689 -194: ok 45690 -194: ok 45691 -194: ok 45692 -194: ok 45693 -194: ok 45694 -194: ok 45695 -194: ok 45696 -194: ok 45697 -194: ok 45698 -194: ok 45699 -194: ok 45700 -194: ok 45701 -194: ok 45702 -194: ok 45703 -194: ok 45704 -194: ok 45705 -194: ok 45706 -194: ok 45707 -194: ok 45708 -194: ok 45709 -194: ok 45710 -194: ok 45711 -194: ok 45712 -194: ok 45713 -194: ok 45714 -194: ok 45715 -194: ok 45716 -194: ok 45717 -194: ok 45718 -194: ok 45719 -194: ok 45720 -194: ok 45721 -194: ok 45722 -194: ok 45723 -194: ok 45724 -194: ok 45725 -194: ok 45726 -194: ok 45727 -194: ok 45728 -194: ok 45729 -194: ok 45730 -194: ok 45731 -194: ok 45732 -194: ok 45733 -194: ok 45734 -194: ok 45735 -194: ok 45736 -194: ok 45737 -194: ok 45738 -194: ok 45739 -194: ok 45740 -194: ok 45741 -194: ok 45742 -194: ok 45743 -194: ok 45744 -194: ok 45745 -194: ok 45746 -194: ok 45747 -194: ok 45748 -194: ok 45749 -194: ok 45750 -194: ok 45751 -194: ok 45752 -194: ok 45753 -194: ok 45754 -194: ok 45755 -194: ok 45756 -194: ok 45757 -194: ok 45758 -194: ok 45759 -194: ok 45760 -194: ok 45761 -194: ok 45762 -194: ok 45763 -194: ok 45764 -194: ok 45765 -194: ok 45766 -194: ok 45767 -194: ok 45768 -194: ok 45769 -194: ok 45770 -194: ok 45771 -194: ok 45772 -194: ok 45773 -194: ok 45774 -194: ok 45775 -194: ok 45776 -194: ok 45777 -194: ok 45778 -194: ok 45779 -194: ok 45780 -194: ok 45781 -194: ok 45782 -194: ok 45783 -194: ok 45784 -194: ok 45785 -194: ok 45786 -194: ok 45787 -194: ok 45788 -194: ok 45789 -194: ok 45790 -194: ok 45791 -194: ok 45792 -194: ok 45793 -194: ok 45794 -194: ok 45795 -194: ok 45796 -194: ok 45797 -194: ok 45798 -194: ok 45799 -194: ok 45800 -194: ok 45801 -194: ok 45802 -194: ok 45803 -194: ok 45804 -194: ok 45805 -194: ok 45806 -194: ok 45807 -194: ok 45808 -194: ok 45809 -194: ok 45810 -194: ok 45811 -194: ok 45812 -194: ok 45813 -194: ok 45814 -194: ok 45815 -194: ok 45816 -194: ok 45817 -194: ok 45818 -194: ok 45819 -194: ok 45820 -194: ok 45821 -194: ok 45822 -194: ok 45823 -194: ok 45824 -194: ok 45825 -194: ok 45826 -194: ok 45827 -194: ok 45828 -194: ok 45829 -194: ok 45830 -194: ok 45831 -194: ok 45832 -194: ok 45833 -194: ok 45834 -194: ok 45835 -194: ok 45836 -194: ok 45837 -194: ok 45838 -194: ok 45839 -194: ok 45840 -194: ok 45841 -194: ok 45842 -194: ok 45843 -194: ok 45844 -194: ok 45845 -194: ok 45846 -194: ok 45847 -194: ok 45848 -194: ok 45849 -194: ok 45850 -194: ok 45851 -194: ok 45852 -194: ok 45853 -194: ok 45854 -194: ok 45855 -194: ok 45856 -194: ok 45857 -194: ok 45858 -194: ok 45859 -194: ok 45860 -194: ok 45861 -194: ok 45862 -194: ok 45863 -194: ok 45864 -194: ok 45865 -194: ok 45866 -194: ok 45867 -194: ok 45868 -194: ok 45869 -194: ok 45870 -194: ok 45871 -194: ok 45872 -194: ok 45873 -194: ok 45874 -194: ok 45875 -194: ok 45876 -194: ok 45877 -194: ok 45878 -194: ok 45879 -194: ok 45880 -194: ok 45881 -194: ok 45882 -194: ok 45883 -194: ok 45884 -194: ok 45885 -194: ok 45886 -194: ok 45887 -194: ok 45888 -194: ok 45889 -194: ok 45890 -194: ok 45891 -194: ok 45892 -194: ok 45893 -194: ok 45894 -194: ok 45895 -194: ok 45896 -194: ok 45897 -194: ok 45898 -194: ok 45899 -194: ok 45900 -194: ok 45901 -194: ok 45902 -194: ok 45903 -194: ok 45904 -194: ok 45905 -194: ok 45906 -194: ok 45907 -194: ok 45908 -194: ok 45909 -194: ok 45910 -194: ok 45911 -194: ok 45912 -194: ok 45913 -194: ok 45914 -194: ok 45915 -194: ok 45916 -194: ok 45917 -194: ok 45918 -194: ok 45919 -194: ok 45920 -194: ok 45921 -194: ok 45922 -194: ok 45923 -194: ok 45924 -194: ok 45925 -194: ok 45926 -194: ok 45927 -194: ok 45928 -194: ok 45929 -194: ok 45930 -194: ok 45931 -194: ok 45932 -194: ok 45933 -194: ok 45934 -194: ok 45935 -194: ok 45936 -194: ok 45937 -194: ok 45938 -194: ok 45939 -194: ok 45940 -194: ok 45941 -194: ok 45942 -194: ok 45943 -194: ok 45944 -194: ok 45945 -194: ok 45946 -194: ok 45947 -194: ok 45948 -194: ok 45949 -194: ok 45950 -194: ok 45951 -194: ok 45952 -194: ok 45953 -194: ok 45954 -194: ok 45955 -194: ok 45956 -194: ok 45957 -194: ok 45958 -194: ok 45959 -194: ok 45960 -194: ok 45961 -194: ok 45962 -194: ok 45963 -194: ok 45964 -194: ok 45965 -194: ok 45966 -194: ok 45967 -194: ok 45968 -194: ok 45969 -194: ok 45970 -194: ok 45971 -194: ok 45972 -194: ok 45973 -194: ok 45974 -194: ok 45975 -194: ok 45976 -194: ok 45977 -194: ok 45978 -194: ok 45979 -194: ok 45980 -194: ok 45981 -194: ok 45982 -194: ok 45983 -194: ok 45984 -194: ok 45985 -194: ok 45986 -194: ok 45987 -194: ok 45988 -194: ok 45989 -194: ok 45990 -194: ok 45991 -194: ok 45992 -194: ok 45993 -194: ok 45994 -194: ok 45995 -194: ok 45996 -194: ok 45997 -194: ok 45998 -194: ok 45999 -194: ok 46000 -194: # math: passed testBasics_matrix3x3 -194: 1..46000 -194: # math: all tests are successful -177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) -177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) -177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) -177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) -177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) -177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) +178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) +178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) +178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) +178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) +178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) +178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) +178: ok 14 # gradients +178: ok 15 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) +178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) +178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) +178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) +178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) +178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) +178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) +178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) +178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) +178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) +178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) +178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) +178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) +178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) +178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) +178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) +178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) +178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) +178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) +178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) +178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) +178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) +178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) +178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) +178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) +178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) +178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) +178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) +178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) +178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) +178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) +178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) +178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) +178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) +178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) +178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) +178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) +178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) +178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) +178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) +178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) +178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) +178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) +178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) +178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) +178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) +178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) +178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) +178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) +178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) +178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) +178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) +178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) +178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) +178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) +178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) +178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) +178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) +178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) +178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) +178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) +178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) +178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) +178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) +178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) +178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) +178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) +178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) +178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) +178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) +178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) +178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) +178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) +178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) +178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) +178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) +178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) +178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) +178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) +178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) +178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) +178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) +178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) +178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) +178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) +178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) +178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) +178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) +178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) +178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) +178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) +178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) +178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) +178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) +178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) +178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) +178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) +178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) +178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) +178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) +178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) +178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) +178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) +178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) +178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) +178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) +178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) +177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) +177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) +177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) +177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) -177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) -177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) -177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) -177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) -177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) +177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) +177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) +177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) +177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) +177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) +177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) -177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) -177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) -177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) -177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) +177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) +177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) +177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) +177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) +177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) +177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) -177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) -177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) -177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) -177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) -177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) +177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) +177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) +177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) +177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) +177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) +177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) -177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) -177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) -177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) -177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) -177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) +177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) +177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) +177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) +177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) +177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) +177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) -177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) -177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) -177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) -177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) -177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) +177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) +177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) +177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) +177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) +177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) +177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) -177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) -177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) -177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) -177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) -177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) +177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) +177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) +177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) +177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) +177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) +177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) -177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) -177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) -177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) -177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) -177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) +177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) +177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) +177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) +177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) +177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) +177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) -177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) -177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) -177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) -177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) -177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) +177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) +177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) +177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan) +177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) +177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) +177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) -177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) -177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) -177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) -177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) -177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) +177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) +177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) +177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan) +177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) +177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) +177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) -177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) -177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) -177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) -177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) -177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) +177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan) +177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) +177: ok 14 # gradients +177: ok 15 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) +177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) +177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) +177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) -177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) -177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) -177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) -177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) -177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) +177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) +177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) +177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) +177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) +177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) +177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) -177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) -177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) -177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) -177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) -177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) +177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) +177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) +177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) +177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) +177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) +177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) -177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) -177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) -177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) -177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) -177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) +177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) +177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) +177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) +177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) +177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) +177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) -177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) -177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) -177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) -177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) -177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) +177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) +177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) +177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) +177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) +177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) +177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) -177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) -177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) -177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) -177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) -177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) +177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) +177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) +177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) +177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) +177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) +177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) -177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) -177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) -177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) -177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) -177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) +177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) +177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) +177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) +177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) +177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) +177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) -177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) -177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) -177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) -177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) -177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) +177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) +177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) +177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) +177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) +177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) +177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) -177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) -177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) -177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) -177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) -177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) +177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) +177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) +177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) +177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) +177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) +177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) -177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) -177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) -177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) -177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) -177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) +177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) +177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) +177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) +177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) +177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) +177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) -177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) -177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) -177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) -177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) +177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) +177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) +177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) +177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) +177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) +177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) -177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) -177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) -177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) -177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) -177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) +177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) +177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) +177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) +177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) +177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) +177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) -177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) -177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) -177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) -177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) -177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) +177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) +177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) +177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) +177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) +177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) +177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) -177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) -177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) -177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) -177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) -177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) +177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) +177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) +177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) +177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) +177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) +177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) -177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) -177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) -177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) -177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) -177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) +177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) +177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) +177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) +177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) +177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) +177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) -177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) -177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) -177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) -178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) -178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) -178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) -178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) -178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) -178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) -178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) -178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) -178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) -178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) -178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) -178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) -178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) -178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) -178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) -178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) -178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) -178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) -178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) -178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 18 # gradients -178: ok 19 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) -178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) -178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) -178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) -178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) -178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) -178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) -178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) -178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) -178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) -178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) -178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) -178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) -178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) -178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) -178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) -178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) -178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) -178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) -178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) -178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) -178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) -178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) -178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) -178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) -178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) -178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) -178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) -178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) -178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) -178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) -178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) -178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) -178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) -178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) -178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) -178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) -178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) -178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) -178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) -178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) -178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) -178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) -178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) -178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) -178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) -178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) -178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) -178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) -178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) -178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) -178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) -178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) -178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) -178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) -178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) -178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) -178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) -178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) -178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) -178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) -178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) -178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) -178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) -178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) -178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) -178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) -178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) -178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) -178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) -178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) -178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) -178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) -178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) -178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) -178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) -178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) -178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) -178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 20 # gradients -178: ok 21 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2huw_yvn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvc_lgd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvx_drx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwh_rna.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwi_vrx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwq_dry.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx2_3hx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx4_4hx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxc_abn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxl_422.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxm_302.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxq_373.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2c_dta.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2d_a2d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i30_sal.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3i_618.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3z_lir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i40_blz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4u_djr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5c_ip5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5f_5ip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5j_k05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf -185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) -185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) -185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) -185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) -185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) -185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) -185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) -185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) -185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) -185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) -185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) -185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) -185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) -185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) -185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) -185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) -185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) -185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) -185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) -185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) -185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) -185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) -185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) -185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) -185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) -185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) -185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 18 # gradients -185: ok 19 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) -185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) -185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) -185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) -185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) -185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) -185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) -185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) -185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) -185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) -185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) -185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) -185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) -185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) -185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) -185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) -185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) -185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) -185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) -185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) -185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) -185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) -185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) -185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) -185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) -185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) -185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) -185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) -185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) -185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) -185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) -185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) -185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) -185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) -185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) -185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) -185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) -185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) -185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) -185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) -185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) -185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) -185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) -185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) -185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) -185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) -185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) -185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) -185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) -185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) -185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) -185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) -185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) -185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) -185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) -185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) -185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) -185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) -185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) -185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) -185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) -185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) -185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) -185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) -185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) -185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) -185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) -185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) -185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) -185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) -185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) -185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) -185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) -185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) -185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) -185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) -185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) -185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) -185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) -185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) -185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) -185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) -185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) -185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) -185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) -185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) -185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) -185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) -185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) -185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) -185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) -185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) -185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) -185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) -185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) -185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) -185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) -185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) -185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) -185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) -185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) -185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) -185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 20 # gradients -185: ok 21 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) -185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) -185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) -185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) -185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) -185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) -185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) -185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) -185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) -185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) -185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) -185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) -185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) -185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) -185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) -185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) -185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) -185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) -185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) -185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) -185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) -185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) -185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) -185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) -185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) -185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) -185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) -185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) -185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) -185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) -185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) -185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) -185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) -185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) -185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) -185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) -185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) -185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) -185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) -185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) -185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) -185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) -185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) -185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) -185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) -185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) -185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) -185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) -185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) -185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) -185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) +177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) +177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) +177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) +177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) +177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) +177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) +177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) +177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) +177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) +177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) +177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) +177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) +177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) +177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) +177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) +177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) +177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) +177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) +177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) +177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) +177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) +177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) +177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) +177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) +177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) +177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) +177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) +177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) +177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) +177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) +177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators @@ -83456,100 +53181,26975 @@ 195: ok 7816 195: ok 7817 195: ok 7818 -181/229 Test #194: test_math_1 ...................... Passed 1.33 sec -test 196 - Start 196: test_math_3 - -196: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" -196: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -196: Environment variables: -196: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -196: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -196: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i9g_bpi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ica_2ic.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ie0_zid.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieg_fry.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieh_moy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iei_frx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iej_s48.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igx_a1t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igy_a2t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihq_lg7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihv_gva.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iit_872.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iiv_565.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikg_bto.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilt_nn1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ima_gb4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2imb_ahl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2in6_839.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inx_ffp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inz_ohp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2io6_330.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iok_iok.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipf_ffa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipo_1ip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iqd_lpa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irv_pgv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irw_nn4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2is7_2cl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isf_pac.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iso_gff.sdf -185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) -185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) -185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) -185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) -185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) -185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) -185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) -185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) -185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) -185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) -185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) -185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) -185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) -185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) -185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) -185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) -185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) -185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) -185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) -185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) -185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf +194: ok 19097 +194: ok 19098 +194: ok 19099 +194: ok 19100 +194: ok 19101 +194: ok 19102 +194: ok 19103 +194: ok 19104 +194: ok 19105 +194: ok 19106 +194: ok 19107 +194: ok 19108 +194: ok 19109 +194: ok 19110 +194: ok 19111 +194: ok 19112 +194: ok 19113 +194: ok 19114 +194: ok 19115 +194: ok 19116 +194: ok 19117 +194: ok 19118 +194: ok 19119 +194: ok 19120 +194: ok 19121 +194: ok 19122 +194: ok 19123 +194: ok 19124 +194: ok 19125 +194: ok 19126 +194: ok 19127 +194: ok 19128 +194: ok 19129 +194: ok 19130 +194: ok 19131 +194: ok 19132 +194: ok 19133 +194: ok 19134 +194: ok 19135 +194: ok 19136 +194: ok 19137 +194: ok 19138 +194: ok 19139 +194: ok 19140 +194: ok 19141 +194: ok 19142 +194: ok 19143 +194: ok 19144 +194: ok 19145 +194: ok 19146 +194: ok 19147 +194: ok 19148 +194: ok 19149 +194: ok 19150 +194: ok 19151 +194: ok 19152 +194: ok 19153 +194: ok 19154 +194: ok 19155 +194: ok 19156 +194: ok 19157 +194: ok 19158 +194: ok 19159 +194: ok 19160 +194: ok 19161 +194: ok 19162 +194: ok 19163 +194: ok 19164 +194: ok 19165 +194: ok 19166 +194: ok 19167 +194: ok 19168 +194: ok 19169 +194: ok 19170 +194: ok 19171 +194: ok 19172 +194: ok 19173 +194: ok 19174 +194: ok 19175 +194: ok 19176 +194: ok 19177 +194: ok 19178 +194: ok 19179 +194: ok 19180 +194: ok 19181 +194: ok 19182 +194: ok 19183 +194: ok 19184 +194: ok 19185 +194: ok 19186 +194: ok 19187 +194: ok 19188 +194: ok 19189 +194: ok 19190 +194: ok 19191 +194: ok 19192 +194: ok 19193 +194: ok 19194 +194: ok 19195 +194: ok 19196 +194: ok 19197 +194: ok 19198 +194: ok 19199 +194: ok 19200 +194: ok 19201 +194: ok 19202 +194: ok 19203 +194: ok 19204 +194: ok 19205 +194: ok 19206 +194: ok 19207 +194: ok 19208 +194: ok 19209 +194: ok 19210 +194: ok 19211 +194: ok 19212 +194: ok 19213 +194: ok 19214 +194: ok 19215 +194: ok 19216 +194: ok 19217 +194: ok 19218 +194: ok 19219 +194: ok 19220 +194: ok 19221 +194: ok 19222 +194: ok 19223 +194: ok 19224 +194: ok 19225 +194: ok 19226 +194: ok 19227 +194: ok 19228 +194: ok 19229 +194: ok 19230 +194: ok 19231 +194: ok 19232 +194: ok 19233 +194: ok 19234 +194: ok 19235 +194: ok 19236 +194: ok 19237 +194: ok 19238 +194: ok 19239 +194: ok 19240 +194: ok 19241 +194: ok 19242 +194: ok 19243 +194: ok 19244 +194: ok 19245 +194: ok 19246 +194: ok 19247 +194: ok 19248 +194: ok 19249 +194: ok 19250 +194: ok 19251 +194: ok 19252 +194: ok 19253 +194: ok 19254 +194: ok 19255 +194: ok 19256 +194: ok 19257 +194: ok 19258 +194: ok 19259 +194: ok 19260 +194: ok 19261 +194: ok 19262 +194: ok 19263 +194: ok 19264 +194: ok 19265 +194: ok 19266 +194: ok 19267 +194: ok 19268 +194: ok 19269 +194: ok 19270 +194: ok 19271 +194: ok 19272 +194: ok 19273 +194: ok 19274 +194: ok 19275 +194: ok 19276 +194: ok 19277 +194: ok 19278 +194: ok 19279 +194: ok 19280 +194: ok 19281 +194: ok 19282 +194: ok 19283 +194: ok 19284 +194: ok 19285 +194: ok 19286 +194: ok 19287 +194: ok 19288 +194: ok 19289 +194: ok 19290 +194: ok 19291 +194: ok 19292 +194: ok 19293 +194: ok 19294 +194: ok 19295 +194: ok 19296 +194: ok 19297 +194: ok 19298 +194: ok 19299 +194: ok 19300 +194: ok 19301 +194: ok 19302 +194: ok 19303 +194: ok 19304 +194: ok 19305 +194: ok 19306 +194: ok 19307 +194: ok 19308 +194: ok 19309 +194: ok 19310 +194: ok 19311 +194: ok 19312 +194: ok 19313 +194: ok 19314 +194: ok 19315 +194: ok 19316 +194: ok 19317 +194: ok 19318 +194: ok 19319 +194: ok 19320 +194: ok 19321 +194: ok 19322 +194: ok 19323 +194: ok 19324 +194: ok 19325 +194: ok 19326 +194: ok 19327 +194: ok 19328 +194: ok 19329 +194: ok 19330 +194: ok 19331 +194: ok 19332 +194: ok 19333 +194: ok 19334 +194: ok 19335 +194: ok 19336 +194: ok 19337 +194: ok 19338 +194: ok 19339 +194: ok 19340 +194: ok 19341 +194: ok 19342 +194: ok 19343 +194: ok 19344 +194: ok 19345 +194: ok 19346 +194: ok 19347 +194: ok 19348 +194: ok 19349 +194: ok 19350 +194: ok 19351 +194: ok 19352 +194: ok 19353 +194: ok 19354 +194: ok 19355 +194: ok 19356 +194: ok 19357 +194: ok 19358 +194: ok 19359 +194: ok 19360 +194: ok 19361 +194: ok 19362 +194: ok 19363 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19430 +194: ok 19431 +194: ok 19432 +194: ok 19433 +194: ok 19434 +194: ok 19435 +194: ok 19436 +194: ok 19437 +194: ok 19438 +194: ok 19439 +194: ok 19440 +194: ok 19441 +194: ok 19442 +194: ok 19443 +194: ok 19444 +194: ok 19445 +194: ok 19446 +194: ok 19447 +194: ok 19448 +194: ok 19449 +194: ok 19450 +194: ok 19451 +194: ok 19452 +194: ok 19453 +194: ok 19454 +194: ok 19455 +194: ok 19456 +194: ok 19457 +194: ok 19458 +194: ok 19459 +194: ok 19460 +194: ok 19461 +194: ok 19462 +194: ok 19463 +194: ok 19464 +194: ok 19465 +194: ok 19466 +194: ok 19467 +194: ok 19468 +194: ok 19469 +194: ok 19470 +194: ok 19471 +194: ok 19472 +194: ok 19473 +194: ok 19474 +194: ok 19475 +194: ok 19476 +194: ok 19477 +194: ok 19478 +194: ok 19479 +194: ok 19480 +194: ok 19481 +194: ok 19482 +194: ok 19483 +194: ok 19484 +194: ok 19485 +194: ok 19486 +194: ok 19487 +194: ok 19488 +194: ok 19489 +194: ok 19490 +194: ok 19491 +194: ok 19492 +194: ok 19493 +194: ok 19494 +194: ok 19495 +194: ok 19496 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19563 +194: ok 19564 +194: ok 19565 +194: ok 19566 +194: ok 19567 +194: ok 19568 +194: ok 19569 +194: ok 19570 +194: ok 19571 +194: ok 19572 +194: ok 19573 +194: ok 19574 +194: ok 19575 +194: ok 19576 +194: ok 19577 +194: ok 19578 +194: ok 19579 +194: ok 19580 +194: ok 19581 +194: ok 19582 +194: ok 19583 +194: ok 19584 +194: ok 19585 +194: ok 19586 +194: ok 19587 +194: ok 19588 +194: ok 19589 +194: ok 19590 +194: ok 19591 +194: ok 19592 +194: ok 19593 +194: ok 19594 +194: ok 19595 +194: ok 19596 +194: ok 19597 +194: ok 19598 +194: ok 19599 +194: ok 19600 +194: ok 19601 +194: ok 19602 +194: ok 19603 +194: ok 19604 +194: ok 19605 +194: ok 19606 +194: ok 19607 +194: ok 19608 +194: ok 19609 +194: ok 19610 +194: ok 19611 +194: ok 19612 +194: ok 19613 +194: ok 19614 +194: ok 19615 +194: ok 19616 +194: ok 19617 +194: ok 19618 +194: ok 19619 +194: ok 19620 +194: ok 19621 +194: ok 19622 +194: ok 19623 +194: ok 19624 +194: ok 19625 +194: ok 19626 +194: ok 19627 +194: ok 19628 +194: ok 19629 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19696 +194: ok 19697 +194: ok 19698 +194: ok 19699 +194: ok 19700 +194: ok 19701 +194: ok 19702 +194: ok 19703 +194: ok 19704 +194: ok 19705 +194: ok 19706 +194: ok 19707 +194: ok 19708 +194: ok 19709 +194: ok 19710 +194: ok 19711 +194: ok 19712 +194: ok 19713 +194: ok 19714 +194: ok 19715 +194: ok 19716 +194: ok 19717 +194: ok 19718 +194: ok 19719 +194: ok 19720 +194: ok 19721 +194: ok 19722 +194: ok 19723 +194: ok 19724 +194: ok 19725 +194: ok 19726 +194: ok 19727 +194: ok 19728 +194: ok 19729 +194: ok 19730 +194: ok 19731 +194: ok 19732 +194: ok 19733 +194: ok 19734 +194: ok 19735 +194: ok 19736 +194: ok 19737 +194: ok 19738 +194: ok 19739 +194: ok 19740 +194: ok 19741 +194: ok 19742 +194: ok 19743 +194: ok 19744 +194: ok 19745 +194: ok 19746 +194: ok 19747 +194: ok 19748 +194: ok 19749 +194: ok 19750 +194: ok 19751 +194: ok 19752 +194: ok 19753 +194: ok 19754 +194: ok 19755 +194: ok 19756 +194: ok 19757 +194: ok 19758 +194: ok 19759 +194: ok 19760 +194: ok 19761 +194: ok 19762 +194: ok 19763 +194: ok 19764 +194: ok 19765 +194: ok 19766 +194: ok 19767 +194: ok 19768 +194: ok 19769 +194: ok 19770 +194: ok 19771 +194: ok 19772 +194: ok 19773 +194: ok 19774 +194: ok 19775 +194: ok 19776 +194: ok 19777 +194: ok 19778 +194: ok 19779 +194: ok 19780 +194: ok 19781 +194: ok 19782 +194: ok 19783 +194: ok 19784 +194: ok 19785 +194: ok 19786 +194: ok 19787 +194: ok 19788 +194: ok 19789 +194: ok 19790 +194: ok 19791 +194: ok 19792 +194: ok 19793 +194: ok 19794 +194: ok 19795 +194: ok 19796 +194: ok 19797 +194: ok 19798 +194: ok 19799 +194: ok 19800 +194: ok 19801 +194: ok 19802 +194: ok 19803 +194: ok 19804 +194: ok 19805 +194: ok 19806 +194: ok 19807 +194: ok 19808 +194: ok 19809 +194: ok 19810 +194: ok 19811 +194: ok 19812 +194: ok 19813 +194: ok 19814 +194: ok 19815 +194: ok 19816 +194: ok 19817 +194: ok 19818 +194: ok 19819 +194: ok 19820 +194: ok 19821 +194: ok 19822 +194: ok 19823 +194: ok 19824 +194: ok 19825 +194: ok 19826 +194: ok 19827 +194: ok 19828 +194: ok 19829 +194: ok 19830 +194: ok 19831 +194: ok 19832 +194: ok 19833 +194: ok 19834 +194: ok 19835 +194: ok 19836 +194: ok 19837 +194: ok 19838 +194: ok 19839 +194: ok 19840 +194: ok 19841 +194: ok 19842 +194: ok 19843 +194: ok 19844 +194: ok 19845 +194: ok 19846 +194: ok 19847 +194: ok 19848 +194: ok 19849 +194: ok 19850 +194: ok 19851 +194: ok 19852 +194: ok 19853 +194: ok 19854 +194: ok 19855 +194: ok 19856 +194: ok 19857 +194: ok 19858 +194: ok 19859 +194: ok 19860 +194: ok 19861 +194: ok 19862 +194: ok 19863 +194: ok 19864 +194: ok 19865 +194: ok 19866 +194: ok 19867 +194: ok 19868 +194: ok 19869 +194: ok 19870 +194: ok 19871 +194: ok 19872 +194: ok 19873 +194: ok 19874 +194: ok 19875 +194: ok 19876 +194: ok 19877 +194: ok 19878 +194: ok 19879 +194: ok 19880 +194: ok 19881 +194: ok 19882 +194: ok 19883 +194: ok 19884 +194: ok 19885 +194: ok 19886 +194: ok 19887 +194: ok 19888 +194: ok 19889 +194: ok 19890 +194: ok 19891 +194: ok 19892 +194: ok 19893 +194: ok 19894 +194: ok 19895 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19962 +194: ok 19963 +194: ok 19964 +194: ok 19965 +194: ok 19966 +194: ok 19967 +194: ok 19968 +194: ok 19969 +194: ok 19970 +194: ok 19971 +194: ok 19972 +194: ok 19973 +194: ok 19974 +194: ok 19975 +194: ok 19976 +194: ok 19977 +194: ok 19978 +194: ok 19979 +194: ok 19980 +194: ok 19981 +194: ok 19982 +194: ok 19983 +194: ok 19984 +194: ok 19985 +194: ok 19986 +194: ok 19987 +194: ok 19988 +194: ok 19989 +194: ok 19990 +194: ok 19991 +194: ok 19992 +194: ok 19993 +194: ok 19994 +194: ok 19995 +194: ok 19996 +194: ok 19997 +194: ok 19998 +194: ok 19999 +194: ok 20000 +194: ok 20001 +194: ok 20002 +194: ok 20003 +194: ok 20004 +194: ok 20005 +194: ok 20006 +194: ok 20007 +194: ok 20008 +194: ok 20009 +194: ok 20010 +194: ok 20011 +194: ok 20012 +194: ok 20013 +194: ok 20014 +194: ok 20015 +194: ok 20016 +194: ok 20017 +194: ok 20018 +194: ok 20019 +194: ok 20020 +194: ok 20021 +194: ok 20022 +194: ok 20023 +194: ok 20024 +194: ok 20025 +194: ok 20026 +194: ok 20027 +194: ok 20028 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20095 +194: ok 20096 +194: ok 20097 +194: ok 20098 +194: ok 20099 +194: ok 20100 +194: ok 20101 +194: ok 20102 +194: ok 20103 +194: ok 20104 +194: ok 20105 +194: ok 20106 +194: ok 20107 +194: ok 20108 +194: ok 20109 +194: ok 20110 +194: ok 20111 +194: ok 20112 +194: ok 20113 +194: ok 20114 +194: ok 20115 +194: ok 20116 +194: ok 20117 +194: ok 20118 +194: ok 20119 +194: ok 20120 +194: ok 20121 +194: ok 20122 +194: ok 20123 +194: ok 20124 +194: ok 20125 +194: ok 20126 +194: ok 20127 +194: ok 20128 +194: ok 20129 +194: ok 20130 +194: ok 20131 +194: ok 20132 +194: ok 20133 +194: ok 20134 +194: ok 20135 +194: ok 20136 +194: ok 20137 +194: ok 20138 +194: ok 20139 +194: ok 20140 +194: ok 20141 +194: ok 20142 +194: ok 20143 +194: ok 20144 +194: ok 20145 +194: ok 20146 +194: ok 20147 +194: ok 20148 +194: ok 20149 +194: ok 20150 +194: ok 20151 +194: ok 20152 +194: ok 20153 +194: ok 20154 +194: ok 20155 +194: ok 20156 +194: ok 20157 +194: ok 20158 +194: ok 20159 +194: ok 20160 +194: ok 20161 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20228 +194: ok 20229 +194: ok 20230 +194: ok 20231 +194: ok 20232 +194: ok 20233 +194: ok 20234 +194: ok 20235 +194: ok 20236 +194: ok 20237 +194: ok 20238 +194: ok 20239 +194: ok 20240 +194: ok 20241 +194: ok 20242 +194: ok 20243 +194: ok 20244 +194: ok 20245 +194: ok 20246 +194: ok 20247 +194: ok 20248 +194: ok 20249 +194: ok 20250 +194: ok 20251 +194: ok 20252 +194: ok 20253 +194: ok 20254 +194: ok 20255 +194: ok 20256 +194: ok 20257 +194: ok 20258 +194: ok 20259 +194: ok 20260 +194: ok 20261 +194: ok 20262 +194: ok 20263 +194: ok 20264 +194: ok 20265 +194: ok 20266 +194: ok 20267 +194: ok 20268 +194: ok 20269 +194: ok 20270 +194: ok 20271 +194: ok 20272 +194: ok 20273 +194: ok 20274 +194: ok 20275 +194: ok 20276 +194: ok 20277 +194: ok 20278 +194: ok 20279 +194: ok 20280 +194: ok 20281 +194: ok 20282 +194: ok 20283 +194: ok 20284 +194: ok 20285 +194: ok 20286 +194: ok 20287 +194: ok 20288 +194: ok 20289 +194: ok 20290 +194: ok 20291 +194: ok 20292 +194: ok 20293 +194: ok 20294 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21292 +194: ok 21293 +194: ok 21294 +194: ok 21295 +194: ok 21296 +194: ok 21297 +194: ok 21298 +194: ok 21299 +194: ok 21300 +194: ok 21301 +194: ok 21302 +194: ok 21303 +194: ok 21304 +194: ok 21305 +194: ok 21306 +194: ok 21307 +194: ok 21308 +194: ok 21309 +194: ok 21310 +194: ok 21311 +194: ok 21312 +194: ok 21313 +194: ok 21314 +194: ok 21315 +194: ok 21316 +194: ok 21317 +194: ok 21318 +194: ok 21319 +194: ok 21320 +194: ok 21321 +194: ok 21322 +194: ok 21323 +194: ok 21324 +194: ok 21325 +194: ok 21326 +194: ok 21327 +194: ok 21328 +194: ok 21329 +194: ok 21330 +194: ok 21331 +194: ok 21332 +194: ok 21333 +194: ok 21334 +194: ok 21335 +194: ok 21336 +194: ok 21337 +194: ok 21338 +194: ok 21339 +194: ok 21340 +194: ok 21341 +194: ok 21342 +194: ok 21343 +194: ok 21344 +194: ok 21345 +194: ok 21346 +194: ok 21347 +194: ok 21348 +194: ok 21349 +194: ok 21350 +194: ok 21351 +194: ok 21352 +194: ok 21353 +194: ok 21354 +194: ok 21355 +194: ok 21356 +194: ok 21357 +194: ok 21358 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21425 +194: ok 21426 +194: ok 21427 +194: ok 21428 +194: ok 21429 +194: ok 21430 +194: ok 21431 +194: ok 21432 +194: ok 21433 +194: ok 21434 +194: ok 21435 +194: ok 21436 +194: ok 21437 +194: ok 21438 +194: ok 21439 +194: ok 21440 +194: ok 21441 +194: ok 21442 +194: ok 21443 +194: ok 21444 +194: ok 21445 +194: ok 21446 +194: ok 21447 +194: ok 21448 +194: ok 21449 +194: ok 21450 +194: ok 21451 +194: ok 21452 +194: ok 21453 +194: ok 21454 +194: ok 21455 +194: ok 21456 +194: ok 21457 +194: ok 21458 +194: ok 21459 +194: ok 21460 +194: ok 21461 +194: ok 21462 +194: ok 21463 +194: ok 21464 +194: ok 21465 +194: ok 21466 +194: ok 21467 +194: ok 21468 +194: ok 21469 +194: ok 21470 +194: ok 21471 +194: ok 21472 +194: ok 21473 +194: ok 21474 +194: ok 21475 +194: ok 21476 +194: ok 21477 +194: ok 21478 +194: ok 21479 +194: ok 21480 +194: ok 21481 +194: ok 21482 +194: ok 21483 +194: ok 21484 +194: ok 21485 +194: ok 21486 +194: ok 21487 +194: ok 21488 +194: ok 21489 +194: ok 21490 +194: ok 21491 +194: ok 21492 +194: ok 21493 +194: ok 21494 +194: ok 21495 +194: ok 21496 +194: ok 21497 +194: ok 21498 +194: ok 21499 +194: ok 21500 +194: ok 21501 +194: ok 21502 +194: ok 21503 +194: ok 21504 +194: ok 21505 +194: ok 21506 +194: ok 21507 +194: ok 21508 +194: ok 21509 +194: ok 21510 +194: ok 21511 +194: ok 21512 +194: ok 21513 +194: ok 21514 +194: ok 21515 +194: ok 21516 +194: ok 21517 +194: ok 21518 +194: ok 21519 +194: ok 21520 +194: ok 21521 +194: ok 21522 +194: ok 21523 +194: ok 21524 +194: ok 21525 +194: ok 21526 +194: ok 21527 +194: ok 21528 +194: ok 21529 +194: ok 21530 +194: ok 21531 +194: ok 21532 +194: ok 21533 +194: ok 21534 +194: ok 21535 +194: ok 21536 +194: ok 21537 +194: ok 21538 +194: ok 21539 +194: ok 21540 +194: ok 21541 +194: ok 21542 +194: ok 21543 +194: ok 21544 +194: ok 21545 +194: ok 21546 +194: ok 21547 +194: ok 21548 +194: ok 21549 +194: ok 21550 +194: ok 21551 +194: ok 21552 +194: ok 21553 +194: ok 21554 +194: ok 21555 +194: ok 21556 +194: ok 21557 +194: ok 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45498 +194: ok 45499 +194: ok 45500 +194: ok 45501 +194: ok 45502 +194: ok 45503 +194: ok 45504 +194: ok 45505 +194: ok 45506 +194: ok 45507 +194: ok 45508 +194: ok 45509 +194: ok 45510 +194: ok 45511 +194: ok 45512 +194: ok 45513 +194: ok 45514 +194: ok 45515 +194: ok 45516 +194: ok 45517 +194: ok 45518 +194: ok 45519 +194: ok 45520 +194: ok 45521 +194: ok 45522 +194: ok 45523 +194: ok 45524 +194: ok 45525 +194: ok 45526 +194: ok 45527 +194: ok 45528 +194: ok 45529 +194: ok 45530 +194: ok 45531 +194: ok 45532 +194: ok 45533 +194: ok 45534 +194: ok 45535 +194: ok 45536 +194: ok 45537 +194: ok 45538 +194: ok 45539 +194: ok 45540 +194: ok 45541 +194: ok 45542 +194: ok 45543 +194: ok 45544 +194: ok 45545 +194: ok 45546 +194: ok 45547 +194: ok 45548 +194: ok 45549 +194: ok 45550 +194: ok 45551 +194: ok 45552 +194: ok 45553 +194: ok 45554 +194: ok 45555 +194: ok 45556 +194: ok 45557 +194: ok 45558 +194: ok 45559 +194: ok 45560 +194: ok 45561 +194: ok 45562 +194: ok 45563 +194: ok 45564 +194: ok 45565 +194: ok 45566 +194: ok 45567 +194: ok 45568 +194: ok 45569 +194: ok 45570 +194: ok 45571 +194: ok 45572 +194: ok 45573 +194: ok 45574 +194: ok 45575 +194: ok 45576 +194: ok 45577 +194: ok 45578 +194: ok 45579 +194: ok 45580 +194: ok 45581 +194: ok 45582 +194: ok 45583 +194: ok 45584 +194: ok 45585 +194: ok 45586 +194: ok 45587 +194: ok 45588 +194: ok 45589 +194: ok 45590 +194: ok 45591 +194: ok 45592 +194: ok 45593 +194: ok 45594 +194: ok 45595 +194: ok 45596 +194: ok 45597 +194: ok 45598 +194: ok 45599 +194: ok 45600 +194: ok 45601 +194: ok 45602 +194: ok 45603 +194: ok 45604 +194: ok 45605 +194: ok 45606 +194: ok 45607 +194: ok 45608 +194: ok 45609 +194: ok 45610 +194: ok 45611 +194: ok 45612 +194: ok 45613 +194: ok 45614 +194: ok 45615 +194: ok 45616 +194: ok 45617 +194: ok 45618 +194: ok 45619 +194: ok 45620 +194: ok 45621 +194: ok 45622 +194: ok 45623 +194: ok 45624 +194: ok 45625 +194: ok 45626 +194: ok 45627 +194: ok 45628 +194: ok 45629 +194: ok 45630 +194: ok 45631 +194: ok 45632 +194: ok 45633 +194: ok 45634 +194: ok 45635 +194: ok 45636 +194: ok 45637 +194: ok 45638 +194: ok 45639 +194: ok 45640 +194: ok 45641 +194: ok 45642 +194: ok 45643 +194: ok 45644 +194: ok 45645 +194: ok 45646 +194: ok 45647 +194: ok 45648 +194: ok 45649 +194: ok 45650 +194: ok 45651 +194: ok 45652 +194: ok 45653 +194: ok 45654 +194: ok 45655 +194: ok 45656 +194: ok 45657 +194: ok 45658 +194: ok 45659 +194: ok 45660 +194: ok 45661 +194: ok 45662 +194: ok 45663 +194: ok 45664 +194: ok 45665 +194: ok 45666 +194: ok 45667 +194: ok 45668 +194: ok 45669 +194: ok 45670 +194: ok 45671 +194: ok 45672 +194: ok 45673 +194: ok 45674 +194: ok 45675 +194: ok 45676 +194: ok 45677 +194: ok 45678 +194: ok 45679 +194: ok 45680 +194: ok 45681 +194: ok 45682 +194: ok 45683 +194: ok 45684 +194: ok 45685 +194: ok 45686 +194: ok 45687 +194: ok 45688 +194: ok 45689 +194: ok 45690 +194: ok 45691 +194: ok 45692 +194: ok 45693 +194: ok 45694 +194: ok 45695 +194: ok 45696 +194: ok 45697 +194: ok 45698 +194: ok 45699 +194: ok 45700 +194: ok 45701 +194: ok 45702 +194: ok 45703 +194: ok 45704 +194: ok 45705 +194: ok 45706 +194: ok 45707 +194: ok 45708 +194: ok 45709 +194: ok 45710 +194: ok 45711 +194: ok 45712 +194: ok 45713 +194: ok 45714 +194: ok 45715 +194: ok 45716 +194: ok 45717 +194: ok 45718 +194: ok 45719 +194: ok 45720 +194: ok 45721 +194: ok 45722 +194: ok 45723 +194: ok 45724 +194: ok 45725 +194: ok 45726 +194: ok 45727 +194: ok 45728 +194: ok 45729 +194: ok 45730 +194: ok 45731 +194: ok 45732 +194: ok 45733 +194: ok 45734 +194: ok 45735 +194: ok 45736 +194: ok 45737 +194: ok 45738 +194: ok 45739 +194: ok 45740 +194: ok 45741 +194: ok 45742 +194: ok 45743 +194: ok 45744 +194: ok 45745 +194: ok 45746 +194: ok 45747 +194: ok 45748 +194: ok 45749 +194: ok 45750 +194: ok 45751 +194: ok 45752 +194: ok 45753 +194: ok 45754 +194: ok 45755 +194: ok 45756 +194: ok 45757 +194: ok 45758 +194: ok 45759 +194: ok 45760 +194: ok 45761 +194: ok 45762 +194: ok 45763 +194: ok 45764 +194: ok 45765 +194: ok 45766 +194: ok 45767 +194: ok 45768 +194: ok 45769 +194: ok 45770 +194: ok 45771 +194: ok 45772 +194: ok 45773 +194: ok 45774 +194: ok 45775 +194: ok 45776 +194: ok 45777 +194: ok 45778 +194: ok 45779 +194: ok 45780 +194: ok 45781 +194: ok 45782 +194: ok 45783 +194: ok 45784 +194: ok 45785 +194: ok 45786 +194: ok 45787 +194: ok 45788 +194: ok 45789 +194: ok 45790 +194: ok 45791 +194: ok 45792 +194: ok 45793 +194: ok 45794 +194: ok 45795 +194: ok 45796 +194: ok 45797 +194: ok 45798 +194: ok 45799 +194: ok 45800 +194: ok 45801 +194: ok 45802 +194: ok 45803 +194: ok 45804 +194: ok 45805 +194: ok 45806 +194: ok 45807 +194: ok 45808 +194: ok 45809 +194: ok 45810 +194: ok 45811 +194: ok 45812 +194: ok 45813 +194: ok 45814 +194: ok 45815 +194: ok 45816 +194: ok 45817 +194: ok 45818 +194: ok 45819 +194: ok 45820 +194: ok 45821 +194: ok 45822 +194: ok 45823 +194: ok 45824 +194: ok 45825 +194: ok 45826 +194: ok 45827 +194: ok 45828 +194: ok 45829 +194: ok 45830 +194: ok 45831 +194: ok 45832 +194: ok 45833 +194: ok 45834 +194: ok 45835 +194: ok 45836 +194: ok 45837 +194: ok 45838 +194: ok 45839 +194: ok 45840 +194: ok 45841 +194: ok 45842 +194: ok 45843 +194: ok 45844 +194: ok 45845 +194: ok 45846 +194: ok 45847 +194: ok 45848 +194: ok 45849 +194: ok 45850 +194: ok 45851 +194: ok 45852 +194: ok 45853 +194: ok 45854 +194: ok 45855 +194: ok 45856 +194: ok 45857 +194: ok 45858 +194: ok 45859 +194: ok 45860 +194: ok 45861 +194: ok 45862 +194: ok 45863 +194: ok 45864 +194: ok 45865 +194: ok 45866 +194: ok 45867 +194: ok 45868 +194: ok 45869 +194: ok 45870 +194: ok 45871 +194: ok 45872 +194: ok 45873 +194: ok 45874 +194: ok 45875 +194: ok 45876 +194: ok 45877 +194: ok 45878 +194: ok 45879 +194: ok 45880 +194: ok 45881 +194: ok 45882 +194: ok 45883 +194: ok 45884 +194: ok 45885 +194: ok 45886 +194: ok 45887 +194: ok 45888 +194: ok 45889 +194: ok 45890 +194: ok 45891 +194: ok 45892 +194: ok 45893 +194: ok 45894 +194: ok 45895 +194: ok 45896 +194: ok 45897 +194: ok 45898 +194: ok 45899 +194: ok 45900 +194: ok 45901 +194: ok 45902 +194: ok 45903 +194: ok 45904 +194: ok 45905 +194: ok 45906 +194: ok 45907 +194: ok 45908 +194: ok 45909 +194: ok 45910 +194: ok 45911 +194: ok 45912 +194: ok 45913 +194: ok 45914 +194: ok 45915 +194: ok 45916 +194: ok 45917 +194: ok 45918 +194: ok 45919 +194: ok 45920 +194: ok 45921 +194: ok 45922 +194: ok 45923 +194: ok 45924 +194: ok 45925 +194: ok 45926 +194: ok 45927 +194: ok 45928 +194: ok 45929 +194: ok 45930 +194: ok 45931 +194: ok 45932 +194: ok 45933 +194: ok 45934 +194: ok 45935 +194: ok 45936 +194: ok 45937 +194: ok 45938 +194: ok 45939 +194: ok 45940 +194: ok 45941 +194: ok 45942 +194: ok 45943 +194: ok 45944 +194: ok 45945 +194: ok 45946 +194: ok 45947 +194: ok 45948 +194: ok 45949 +194: ok 45950 +194: ok 45951 +194: ok 45952 +194: ok 45953 +194: ok 45954 +194: ok 45955 +194: ok 45956 +194: ok 45957 +194: ok 45958 +194: ok 45959 +194: ok 45960 +194: ok 45961 +194: ok 45962 +194: ok 45963 +194: ok 45964 +194: ok 45965 +194: ok 45966 +194: ok 45967 +194: ok 45968 +194: ok 45969 +194: ok 45970 +194: ok 45971 +194: ok 45972 +194: ok 45973 +194: ok 45974 +194: ok 45975 +194: ok 45976 +194: ok 45977 +194: ok 45978 +194: ok 45979 +194: ok 45980 +194: ok 45981 +194: ok 45982 +194: ok 45983 +194: ok 45984 +194: ok 45985 +194: ok 45986 +194: ok 45987 +194: ok 45988 +194: ok 45989 +194: ok 45990 +194: ok 45991 +194: ok 45992 +194: ok 45993 +194: ok 45994 +194: ok 45995 +194: ok 45996 +194: ok 45997 +194: ok 45998 +194: ok 45999 +194: ok 46000 +194: # math: passed testBasics_matrix3x3 +194: 1..46000 +194: # math: all tests are successful 195: ok 7819 195: ok 7820 195: ok 7821 @@ -90644,207 +87244,472 @@ 195: ok 14908 195: ok 14909 195: ok 14910 -178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) -178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) -178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) -178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) -178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) -178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) -178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) -178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) -178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) -178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) -178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) -178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) -178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) -178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) -178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) -178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) -178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) -178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) -178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) -178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) -178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) -178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) -178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) -178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) -178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) -178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) -178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) -178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) -178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) -178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) -178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) -178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) -178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) -177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) -177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) -177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) -177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) -177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) -177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) -177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) -177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) -177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) -177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) -177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) -177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) -177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) -177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) -177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) -177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) -177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) -177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) -177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) -177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) -177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) -177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) -177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) -177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) -177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) -177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) -177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) -177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) -177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) -177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) -177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) -177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) -177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) -177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) -177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) -177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) -177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) -177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) -177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) -177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) -177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) -177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) -177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) -177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) -177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) -177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) -177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) -177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) -177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) -177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) -177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) -177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) -177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) -177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) -177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) -177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) -177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) -177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) -177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) -177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isp_ggh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itm_xul.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ito_ire.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itq_itq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iu3_203.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iux_nxa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iuz_d1h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivd_acj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ive_twn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivi_acw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivj_bcv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivs_ack.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwu_np5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izk_gll.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izr_brk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izs_brq.sdf -185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) +185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) +185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) +185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) -185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) -185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) -185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) +185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) +185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) +185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) +185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) +185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) -185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) -185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) -185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) +185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) +185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) +185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) +185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) +185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) -185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) -185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) -185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) +185: ok 16 # gradients +185: ok 17 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) +185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) +185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) +185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) -185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) -185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) -185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) +185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) -185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) -185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) -185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) -185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) -185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) +185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) -185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) -185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) -185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) +185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) +185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) +185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) +185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) +185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) +185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) +185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) +185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) +185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) +185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) +185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) +185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) +185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) +185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) +185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) +185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) +185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) +185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) +185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) +185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) +185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) +185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) +185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) +185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) +185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) +185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) +185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) +185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) +185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) +185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) +185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) +185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) +185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) +185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) +185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) +185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) +185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) +185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) +185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) +185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) +185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) +185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) +185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) +185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) +185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) +185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) +185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) +185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) +185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) +185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) +185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) +185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) +185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) +185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) +185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) +185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) +185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) +185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) +185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) +185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) +185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) +185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) +185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) +185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) +185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) +185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) +185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) +185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) +185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) +185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) +185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) +185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) +185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) +185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) +185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) +185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) +185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) +185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) +185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) +185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) +185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) +185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) +185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) +185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) +185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) +185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) +185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) +185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) +185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) +185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) +185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) +185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) +185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) +185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) +185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) +185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf 195: ok 14911 195: ok 14912 195: ok 14913 @@ -98938,9 +95803,767 @@ 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) +178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) +178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) +178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) +178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) +178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) +178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) +178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) +178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) +178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) +178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 16 # gradients +178: ok 17 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) +178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) +178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) +178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) +178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) +178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) +178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) +178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) +178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) +178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) +178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) +178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) +178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) +178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) +178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) +178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) +178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) +178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) +178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) +178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) +178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) +178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) +178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) +178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) +178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) +178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) +178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) +177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) +177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) +177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) +177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) +177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) +177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) +177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) +177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) +177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) +177: ok 16 # gradients +177: ok 17 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) +177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) +177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) +177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) +177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) +177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) +177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) +177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) +177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02) +177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 10 ( 45.542, 280.385, 79.113) ( 45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, 269.764, 65.096) ( 61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, -0.386, 0.172) ( 0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) +177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) +177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) +177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) +177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) +177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) +177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) +177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) +177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) +177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) +177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) +177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) +177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) +177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) +177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) +177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) +177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) +177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) +177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) +177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) +177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) +177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) +177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) +173: ok 999 # number of heavy atoms match +173: ok 1000 # number of heavy atoms match +173: ok 1001 # number of heavy atoms match +173: ok 1002 # number of heavy atoms match +173: ok 1003 # number of heavy atoms match +173: ok 1004 # number of heavy atoms match +173: ok 1005 # number of heavy atoms match +180/229 Test #173: test_cansmi_1 .................... Passed 2.88 sec +test 196 + Start 196: test_math_3 + +196: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" +196: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +196: Environment variables: +196: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +196: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +196: Test timeout computed to be: 1500 +181/229 Test #194: test_math_1 ...................... Passed 1.20 sec +test 197 + Start 197: test_math_4 + +197: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" +197: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +197: Environment variables: +197: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +197: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +197: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf +182/229 Test #195: test_math_2 ...................... Passed 1.20 sec +test 198 + Start 198: test_mol_1 + +198: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" +198: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +198: Environment variables: +198: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +198: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +198: Test timeout computed to be: 1500 +185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) +185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) +185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) +185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) +185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) +185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) +185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) +185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) +185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) +185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) +185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) +185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) +185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) +185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) +185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) +185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) +185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) +185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) +185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) +185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) +185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) +185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) +185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) +185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) +185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) +185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 18 # gradients +185: ok 19 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) +185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) +185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) +185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) +185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) +185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) +185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) +185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) +185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) +185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) +185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) +185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) +185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) +185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) +185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) +185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) +185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) +185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) +185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) +185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) +185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) +185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) +185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) +185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) +185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) +185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) +185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) +185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) +185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) +185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) +185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) +185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) +185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) +185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) +185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) +185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) +185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) +185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) +185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) +185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) +185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) +185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) +185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) +185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) +185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) +185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) +185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) +185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) +185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) +185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) +185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) +185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) +185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) +185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) +185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) +185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) +185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) +185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) +185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) +185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) +185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) +185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) +185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) +185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) +185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) +185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) +177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) +177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) +177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) +177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) +177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) +177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) +177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) +177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) +177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) +177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) +177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) +197: # math: repeating each test 1000 times +197: # Testing MMFF94 Force Field... +197: # math: entering testEigenvalues +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) +185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) +185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) +185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) +185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) +185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) +185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) +185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) +185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) +185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) +185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) +185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) +185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) +185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) +185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) +185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) +185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) +185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) +185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) +185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) +185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) +185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) +185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) +185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) 196: ok 1 196: ok 2 196: ok 3 @@ -99944,349 +97567,26 @@ 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful -182/229 Test #196: test_math_3 ...................... Passed 0.37 sec -test 197 - Start 197: test_math_4 - -197: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" -197: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -197: Environment variables: -197: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -197: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -197: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izu_p01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j08_irf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j14_gni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j34_gs6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j38_gs5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3k_hne.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j47_gdv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4a_oef.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4g_nb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4i_gsj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4z_626.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j51_dki.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7d_gi1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7e_gi2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7f_gi3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7g_gi4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7h_azf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7t_274.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7y_e3o.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j94_g15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j95_gsx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9f_thv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9y_foo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jai_cir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaj_d20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf -185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) -185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) -185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) -185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) -185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) -185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) -185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) -185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) -185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) -185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) -185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) -185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) -185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) -185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) -185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) -185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) -185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) -185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) -185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) -185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) -185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) -185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) -185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) -185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) -185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) -185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) -185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) -185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) -185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) -185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) -185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) -185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) -185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) -185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) -185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) -185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) -185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) -185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) -185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) -185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) -185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) -185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) -183/229 Test #195: test_math_2 ...................... Passed 1.32 sec -test 198 - Start 198: test_mol_1 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf +183/229 Test #196: test_math_3 ...................... Passed 0.10 sec +test 199 + Start 199: test_pdbreadfile_1 -198: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" -198: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -198: Environment variables: -198: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -198: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -198: Test timeout computed to be: 1500 -178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) -178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) -178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) -178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) -178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) -178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) -178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) -178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) -178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) -178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) -178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) -178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) -178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) -178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) -178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) -178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) -178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) -178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) -178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) -178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) -178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) -178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) -178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) -178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) -178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) -178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) -178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) -178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) -178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) -177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) -177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) -177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) -177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) -177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) -177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) -177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) -177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) -177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) -177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) -177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) -177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) -177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) -177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) -177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) -177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) -177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) -177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) -177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) -177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) -177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) -177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) -177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) -177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) -177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) -177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) -177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) -177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) -177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) -177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) -177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) -177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) -177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) -177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) -177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) -177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) -177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) -177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) -177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) -177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) -177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) -177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) -177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) -177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) -177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) -177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) -177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) -177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) -177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) -177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) -177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) -177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) -177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) -177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) -177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) -177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) -177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) -177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) -177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) -177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) -177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) -177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc0_699.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc1_698.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf -197: # math: repeating each test 1000 times -197: # Testing MMFF94 Force Field... -197: # math: entering testEigenvalues -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jed_lg8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jev_nhq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jew_720.sdf -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) -185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) -185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) -185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) -185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) -185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) -185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) -185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) -185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) -185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) -185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) -185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) -185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) -185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) -185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) -185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) -185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) -185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) -185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) +199: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" +199: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +199: Environment variables: +199: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +199: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +199: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf 197: ok 1 197: ok 2 197: ok 3 @@ -103497,6 +100797,14 @@ 197: ok 3208 197: ok 3209 197: ok 3210 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf 197: ok 3211 197: ok 3212 197: ok 3213 @@ -111263,6 +108571,218 @@ 197: ok 10972 197: ok 10973 197: ok 10974 +177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) +177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) +177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) +177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) +177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) +177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) +177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) +177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) +177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) +177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) +177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) +177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) +177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) +177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16) +177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) +177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05) +177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02) +177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) +177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06) +177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) +185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) +185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) +185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) +185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) +185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) +185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) +185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) +185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) +185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) +185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) +185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) +185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) +185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) +185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 20 # gradients +185: ok 21 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) +185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) +185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) +185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) +185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) +185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) +185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) +185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) +185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) +185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) +185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) +185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) +185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) +185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) +185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) +185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) +185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) +185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) +185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) +185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) +185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) +185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) +185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) +185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) +185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) +185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) +185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) +185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) +185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) +185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) +185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) +185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) +185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf 197: ok 10975 197: ok 10976 197: ok 10977 @@ -116282,401 +113802,466 @@ 197: ok 15991 197: ok 15992 197: ok 15993 -197: ok 15994 -197: ok 15995 -197: ok 15996 -197: ok 15997 -197: ok 15998 -197: ok 15999 -197: ok 16000 -197: # math: passed testEigenvectors -197: 1..16000 -197: # math: all tests are successful -178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) -178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) -178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) -178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) -178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) -178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) -178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) -178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) -178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) -178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) -178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) -178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) -178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) -178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) -178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) -178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) -178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) -178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) -178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) -178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) -178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) -178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) -178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) -178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) -178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) -178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) -178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) -178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) -178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) -178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jey_hlo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jf4_vdm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jff_lk2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfh_lk1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfz_003.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg0_ttz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji9_tpw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jid_gvb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jiw_beu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jj3_jj3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjg_l18.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjk_r15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjo_ey5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjp_kln.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jk7_bi6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkl_brx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkm_bii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jko_bij.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jld_ag1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jle_i15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ki5_ac2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2lig_phn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mas_pir.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mbr_epu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm2_neu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm3_mpu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmt_mim.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmv_nml.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmx_m25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn1_m28.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn7_m29.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nni_mtk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnj_225.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnl_erd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no3_859.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no6_etv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no7_ldc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no9_ltt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2noa_3tc.sdf -177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) -177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) -177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) -177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) -177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) -177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) -177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) -177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) -177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) -177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) -177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) -177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) -177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) -177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) -177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) -177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) -177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) -177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) -177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) -177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) -177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) -177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) -177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) -177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) -177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) -177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) -177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) -177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) -177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) -177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) -177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) -177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) -177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) -177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) +197: ok 15994 +197: ok 15995 +197: ok 15996 +197: ok 15997 +197: ok 15998 +197: ok 15999 +197: ok 16000 +197: # math: passed testEigenvectors +197: 1..16000 +197: # math: all tests are successful +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) +178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) +178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) +178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) +178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) +178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) +178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) +178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) +178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) +178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) +178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) +178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) +178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) +178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) +178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) +178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +184/229 Test #197: test_math_4 ...................... Passed 0.35 sec +test 200 + Start 200: test_pdbreadfile_2 + +200: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" +200: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +200: Environment variables: +200: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +200: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +200: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) +177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) +177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28) +177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) -177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) -177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) -177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) -177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) -177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) +177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03) +177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) -177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) -177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) -177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) -177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) -177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) +177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04) +177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04) +177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16) +177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) -177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) -177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) -177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) -177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) -177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) +177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05) +177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) -177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) -177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) -177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) -177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) -177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05) +177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) -177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) -177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) -177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) -177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) -177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) +177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) -177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) -177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) -177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) -177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) -177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) -185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) -185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) -185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) -185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) -185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) -185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) -185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) -185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) -185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) -185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) -185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) -185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) -185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) -185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) -185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) -185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) -185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) -185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) -185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) -185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) -185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) +185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) -185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) -185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) -185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) +185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) +185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) +185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) +185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) +185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) -185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) -185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) -185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) +185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) +185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) +185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) +185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) +185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) -185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) -185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) -185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) +185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) +185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) +185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) +185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) +185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) -185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) -185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) -185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) +185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) +185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) +185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) +185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) +185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) -185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) -185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) -185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) +185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) +185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) +185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) +185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) +185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) -185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) -185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) -185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) +185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) +185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) +185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) +185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -184/229 Test #197: test_math_4 ...................... Passed 0.50 sec -test 199 - Start 199: test_pdbreadfile_1 - -199: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" -199: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -199: Environment variables: -199: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -199: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -199: Test timeout computed to be: 1500 -178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) -178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) -178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) -178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) -178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) -178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) -178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) -178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) -178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) -178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) -178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) -178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) -178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) -178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) -178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) -178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) -178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) -178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) -178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) -178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) -178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) -178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) -178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) -178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) -178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) -178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) -178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) -178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) -178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) -178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) -178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np6_nea.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np8_cc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npa_mmb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npf_mou.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq6_hm4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq7_hm5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nr9_pqe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nru_t12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf -185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) +185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) -185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) -185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) -185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) +177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) +177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) +177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) +177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) +177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) +177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) +177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) +177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) +177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) +177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) +177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) +177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) +177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) +177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) +177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) +177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: ok 18 # gradients +177: ok 19 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) +185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) +185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) +185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) +185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) +185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) -185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) -185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) -185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) +185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) +185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) +185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) +185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) +185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) -185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) -185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) -185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) +185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) +185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) +185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) +185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) +185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) -185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) -185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) -185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) +185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) +185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) +185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) +185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) +185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) -185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) -185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) -185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) +185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) +185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) +185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) +185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) +185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) -185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) -185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) -185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) +185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) +185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) +185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) +185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) +185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nt7_902.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nta_521.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nv7_555.sdf +185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) +185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) +185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf +177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) +177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) +177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) +177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) +177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) +177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) +177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) +177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) +177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) +177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) +177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) +177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) +177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) +177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) +177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) +177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) +177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) +177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) +177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) +177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) +177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) +177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) +177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) +177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) +177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) +177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) +177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) +177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) +177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) +177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) +177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) +177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) +177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) +177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) +177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) +177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) +177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) +177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) +177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) +177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) +177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) +177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) +177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) +177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) +177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) +177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) +177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) +177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) +177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) +177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) +177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) +177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) +177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) +177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) +177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) +177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) +177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) +177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) +177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) +177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) +177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) +177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) +177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) +177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf +177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) +177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) +177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) +177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) +177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) +177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) +177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) +177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) +177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) +177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) +177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) +177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) +177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) +177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) +177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) +177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) +177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) +177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) +177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) +177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) +177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) +177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) +177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) +177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) +177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) +177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) +177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) +177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) 198: # Unit tests for OBMol 198: ok 1 198: ok 2 @@ -116687,13 +114272,12 @@ 198: ok 7 198: ok 8 198: ok 9 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvc_ita.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvd_itb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nww_tb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nz5_226.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf 198: ok 10 198: ok 11 198: ok 12 @@ -116704,840 +114288,459 @@ 198: ok 14 198: ok 15 0 198: 1..15 -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) -177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) -177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) -177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) -177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) -177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) -177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) -177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) -177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) -177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) -177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) -177: ok 22 # gradients -177: ok 23 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) -177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) -177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) -177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) -177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) -177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) -177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) -177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) -177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) -177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) -177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) -177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) -177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) -177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) -177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) -177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) -177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) -177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) -177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0u_c0m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0z_eps.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2u_738.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf -185/229 Test #198: test_mol_1 ....................... Passed 0.64 sec -test 200 - Start 200: test_pdbreadfile_2 +178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) +178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) +178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) +178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) +178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) +178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) +178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) +178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185/229 Test #198: test_mol_1 ....................... Passed 0.48 sec +test 201 + Start 201: test_pdbreadfile_3 -200: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" -200: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -200: Environment variables: -200: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -200: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -200: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3t_cgr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3u_ngd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3z_ai7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4j_vd4.sdf -185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) -185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) -185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) +201: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" +201: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +201: Environment variables: +201: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +201: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +201: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf +199: # Unit tests for OBMol +199: ok 1 +199: ok 2! +199: ok 3! +199: ok 4! +199: ok 5! +199: ok 6! +199: ok 7! +199: ok 8! +199: 1..6 +185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) +185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) -185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) -185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) -185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) +185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) +185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) +185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) +185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) +185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) -185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) -185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) -185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) +185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) +185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) +185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) +185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) +185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) -185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) -185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) -185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) +185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) +185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) +185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) +185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) +185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) -185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) -185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) -185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) +185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) +185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) +185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) +185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) +185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) -185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) -185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) -185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) +185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) +185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) +185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) +185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) +185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) +185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) -185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) -185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) +185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) +185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) +185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) +185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +186/229 Test #199: test_pdbreadfile_1 ............... Passed 0.48 sec +test 202 + Start 202: test_pdbreadfile_4 + +202: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" +202: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +202: Environment variables: +202: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +202: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +202: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf +177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) -177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) -177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) -177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) -177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) -177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) +177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) +177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) +177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) +177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) +177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) -177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) -177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) -177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) -177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) -177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) -177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) -177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) -177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) -177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) -177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) -177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) -177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) -177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) -177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) -177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) -177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) -177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) -177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) -177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) -177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) -177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) -177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) -177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) -177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) -177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) +177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) +177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) +177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) +177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) +177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) -177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) -177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) -177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) -177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) -177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) -177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) -177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) -177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4r_vd5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o51_fru.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5d_vr1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5k_hbm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o65_myf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7n_2o7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7o_dxt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o8h_227.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oae_ail.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oat_pfm.sdf -177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) -177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) -177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) -177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) -177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) -177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) -177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) -177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) -177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) -177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) -177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) -177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) -177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) -177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) -177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) -177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) -177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) -177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) -177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) -177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) -177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) -177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) -177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) -177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) -177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) -177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) -177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) -177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) -177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) -177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) -177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) -177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) -177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) -177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) -177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) -177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) -177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) -177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) +177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) +177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) +177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) +177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) +177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) -177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) -177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) -177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oaz_i96.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obd_pcw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obj_vrv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oc2_rx3.sdf -185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) +177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) +177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) +177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) +177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) +177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) +177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) +177: ok 20 # gradients +177: ok 21 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) +177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) +177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) +177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) +177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) +177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) +177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf +185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) +185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) +185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) +185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) +185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) -185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) -185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) -185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) +185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) +185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) +185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) +185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) -185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) -185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) -185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) +185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) +185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) +185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) +185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) +185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 22 # gradients -185: ok 23 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) -185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) -185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) -185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) -185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) -185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) +185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) +185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) +185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) +185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) -185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) -185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) -185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) -185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) -185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) +185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) +185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) +185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) +185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) -185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) -185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) -185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) -185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) -185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) +185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) +185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) +185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) +185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) -185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) -185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) -178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) -178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) -178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) -178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) -178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) +185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf +178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) +178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) -178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) -178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) -178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) -178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) +178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) +178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) -178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) -178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) -178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) -178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) +178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) +178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) -178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) -178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) -178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) -178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) +178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) +178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) -178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) -178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) -178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) -178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) +178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) +178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) -178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) -178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) -178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) -178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) +178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) +178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) -178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) -178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) -178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) -178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) +178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) +178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) -178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) -178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oci_tyc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oem_1ae.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of2_547.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of4_979.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of8_bni.sdf -185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) -185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) -185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) -185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) -185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) -185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) -185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) -185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) -185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) -185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) -185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) -185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) -185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) -185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) -185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) -185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) -185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) -185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) -185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) -185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) -185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) -185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) -185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) -185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) -185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) -185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) -185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) -185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) -185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) -185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) -185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) -185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) -185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) -177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) -177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) -177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) -177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) -177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) -177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) -177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) -177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) -177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) -177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) -177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) -177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) -177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) -177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) -177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) -177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) -177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) -177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) -177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) -177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) -177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) -177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) -177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) -177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) -177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) -177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) -177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) -177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) -177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) -177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2off_off.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofu_1n9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofv_242.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2og8_1n8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogy_c2f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogz_u1n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh0_2py.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh4_gig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oi0_283.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) -185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) -185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) -185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) -185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) -185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) -185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) -185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) -185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) -185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) -185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) -185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) -185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) -185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) -185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) -185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) -185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) -185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) -185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) -185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) -185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) -185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) -185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) -185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) -185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) -185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) -185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) -185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) -185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) -185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) -185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) -177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) -177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) -177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) -177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) -177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) -177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) -177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) -177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) -177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) -177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) -177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) -177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) -177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) -177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) -177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) -177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) -177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) -177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) -177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) -177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) -177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) -177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) -177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) -177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) -177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) -177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) -177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) -177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) -177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) -177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) -177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) -177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oiq_sti.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oj9_bmi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojf_4py.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojg_19a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojj_82a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ok1_33a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ole_kr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2olh_cbi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2om9_aja.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onb_7pa.sdf -185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) -185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) -185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) -185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) -185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) -185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) -185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) -185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) -185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) -185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) -185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) -185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) -185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) -185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) -185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) -185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) -185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) -185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) -185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) -185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) -185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) -185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) -185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) +178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf +185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) +185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) +185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) +185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) -185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) -185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) -185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) +185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) +185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) +185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) +185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) -185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) -185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) -185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onc_sy1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ony_tmj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooh_ox3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oow_ox4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooz_ox5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2op9_wr1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opa_fhc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opb_f21.sdf -177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) -177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) -177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) -177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) -177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) -177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) -177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) -177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) -177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) -177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) -177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) -177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) -177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) -177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) -177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) -177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) -177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) -177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) -177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) -177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) -177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) -177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) -177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) -177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) -177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) -177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) -177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) -177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) -177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) -177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) -177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oph_277.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opm_ni9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opn_suf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opp_hbq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opy_co9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oqv_ma9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2or4_qus.sdf -185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) -185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) +185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) -185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) -185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) -185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) +185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) +185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) +185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) +185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) -185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) -185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) -185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) -185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) -185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) +185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) -185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) -185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) -185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) +185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) +185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) +185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) +185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) -185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) -185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) -185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) -185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) -185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) +185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) -185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) -185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) -185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) +185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) +185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) +185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) +185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) +185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) -185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) -185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) -185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) -199: # Unit tests for OBMol -199: ok 1 -199: ok 2! -199: ok 3! -199: ok 4! -199: ok 5! -199: ok 6! -199: ok 7! -199: ok 8! +185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) +185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) +185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) +185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) +185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) +185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) +185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) +185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) +185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf +177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) +177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) -177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) -177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) -177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) -177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) -177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) +177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) +177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) +177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) +177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) +177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) +177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) -177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) -177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) -177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) -177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) -177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) +177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) +177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) +177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) +177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) +177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) +177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) -177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) -177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) -177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) -177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) -177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) +177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) +177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) +177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) +177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) +177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) +177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) -177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) -177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) -177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) -177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) +177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) +177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) +177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) +177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) +177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) +177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) -177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) -177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) -177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) -177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) +177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) +177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) +177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) +177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) +177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) +177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) -177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) -177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) -177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) -177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) -177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) +177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) +177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) +177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) +177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) +177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) +177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orj_bm3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oro_228.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orp_r86.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orq_msr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orr_333.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ors_391.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ort_342.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2osc_muh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ot1_n3p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ouz_c3d.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) -185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) -185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) -185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) -185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) -185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) -185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) -185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) -185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) -185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) -185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) -185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) -185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) -185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) -185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) -185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) -185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) -185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) -185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) -185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) -185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) -185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) -185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) -185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) -185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) -185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) -199: 1..6 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ov4_aqp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovv_pfh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovy_pfj.sdf -186/229 Test #199: test_pdbreadfile_1 ............... Passed 0.66 sec -test 201 - Start 201: test_pdbreadfile_3 - -201: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" -201: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -201: Environment variables: -201: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -201: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -201: Test timeout computed to be: 1500 -178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) -178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf +178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) +178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) -178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) -178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) -178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) -178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) -178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) -178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) -178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) -178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) -178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) +178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) +178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) -178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) -178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) -178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) -178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) +178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) +178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) -178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) -178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) -178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) -178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) +178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) +178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) -178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) -178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) -178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) -178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) +178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) +178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) -178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) -178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) -178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) -178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) +178: ok 18 # gradients +178: ok 19 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) +178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) +178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) +178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) +178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) -178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) -178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) -178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) -178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow3_bim.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow6_nk1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow7_nk2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow9_sp6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxd_k32.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxx_k22.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxy_k17.sdf +178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) +178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) +178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) +178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) +178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) +178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file @@ -117692,106 +114895,6 @@ 200: According to the PDB specification, 200: columns 77-78 should contain the element symbol of an atom. 200: but OpenBabel found ' ' (atom 22) -185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) -185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) -185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) -185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) -185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) -185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) -185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) -185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) -185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) -185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) -185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) -185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) -185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) -185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) -185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) -185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) -185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) -185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) -185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) -185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oye_im8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyf_iac.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyq_n5p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyu_ims.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz0_pyr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz7_ca4.sdf -177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) -177: ok 24 # gradients -177: ok 25 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) -177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) -177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) -177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) -177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) -177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) -177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) -177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) -177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) -177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) -177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) -177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) -177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) -177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) -177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) -177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) -177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) -177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) -177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) -177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) -177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) -177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) -177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) -177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) -177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) -177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) -177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) -177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) 200: # Unit tests for OBMol 200: ok 1 200: ok 2! @@ -117802,943 +114905,306 @@ 200: ok 7! 200: ok 8! 200: 1..6 -185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 24 # gradients -185: ok 25 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) -185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) -185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) -185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) -185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) -185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) -185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) -185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) -185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) -185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) -185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) -185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) -185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) -185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) -185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) -185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) -185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) -185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) -185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) -185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) -185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) -185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) -185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) -185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) -185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) -185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) -185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) -185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) -185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) -185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) -177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) -177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) -177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) -177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) -177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) -177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) -177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) -177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) -177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) -177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) -177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) -177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) -177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) -177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) -177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) -177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) -177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) -177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) -177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) -177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) -177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) -177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) -177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) -177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) -177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) -177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) -177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) -177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) -177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) -177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) -177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) -177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) -187/229 Test #200: test_pdbreadfile_2 ............... Passed 0.58 sec -test 202 - Start 202: test_pdbreadfile_4 - -202: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" -202: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -202: Environment variables: -202: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -202: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -202: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ozr_gg1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p15_ezt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p16_gg2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1n_cfa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1s_gfg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1t_3tn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1u_4tn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1v_5tn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2h_994.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2i_608.sdf -185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) -185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) -185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) -185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) -185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) -185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) -185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) -185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) -185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) -185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) -185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) -185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) -185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) -185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) -185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) -185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) -185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) -185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) -185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) -185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) -185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) -185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) -185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) -185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) -185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) -177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) -177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) -177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) -177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) -177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) -177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) -177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) -177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) -177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) -177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) -177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) -177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) -177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) -177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) -177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) -177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) -177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) -177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) -177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) -177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) -177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) -177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) -177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) -177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) -177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) -177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) -177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) -177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) -177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) -177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) -177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) -177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) -177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) -185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) -185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) -185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) -185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) -185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) -185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) -185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) -185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) -185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) -185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) -185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) -185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) -185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) -185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) -185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) -185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) -185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) -185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) -185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) -185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) -185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) -185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) -185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) -185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) -185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) -185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) -185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p33_j07.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p37_m13.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3l_g3a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3o_gta.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3q_gp3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3t_993.sdf -177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) -177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) -177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) -177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) -177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) -177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) -177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) -177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) -177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) -177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) -177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) -177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) -177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) -177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) -177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) -177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) -177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) -177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) -177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) -177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) -177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) -177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) -177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) -177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) -177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) -177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) -177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) -177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) -177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) -177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) -177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) -177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) -177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) -177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) -177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) -177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) -177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) -185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) -185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) -185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) -185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) -185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) -185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) -185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) -185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) -185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) -185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) -185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) -185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) -185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) -185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) -185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) -185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) -185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) -185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) -185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) -185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) -185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) -185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) -185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) -185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) -185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) -185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) -185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) -185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) -185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) -185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3u_663.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p41_g1g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4i_mr9.sdf -177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) -177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) -177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) -177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) -177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) -177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) -177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) -177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) -177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) -177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) -177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) -177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) -177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) -177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) -177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) -177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) -177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) -177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) -177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) -177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) -177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) -177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) -177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) -177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) -177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) -177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) -177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) -177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) -177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) -177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) -177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) -177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) -177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) -177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) -177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) -177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) -177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) -177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) -177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) -177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) -177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) -177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) -185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) -185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) -185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) -185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) -185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) -185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) -185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) -185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) -185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) -185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) -185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) -185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) -185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) -185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) -185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) -185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) -185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) -185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) -185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) -185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) -185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) -185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) -185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) -185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) -185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) -185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) -185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) -185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) -185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) -185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4y_c03.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p53_nng.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p54_735.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p55_mra.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p59_gg4.sdf +178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) +178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) +178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) -178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) -178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) -178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) -178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) +178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) +178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) +178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) +178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) +178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) -178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) -178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) -178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) -178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) +178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) +178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) +178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) +178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) +178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) -178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) -178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) -178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) -178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) +178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) +178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) +178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) +178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) +178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) -178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) -178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) -178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) -178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) +178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) +178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) +178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) +178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) +178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) -178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) -178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) -178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) -178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) +178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) +178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) +178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) +178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) +178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) -178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) -178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) -178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) -178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) +178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) +178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) +178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) +178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) +178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) -178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) -178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) -178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) -178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) +178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) +178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) +178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) +178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) +178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) -178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6f_gn8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6g_3lp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p71_ihd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7a_43m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7t_1em.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8b_nsk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8o_bva.sdf -185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) -185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) -185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) -185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) -185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) -185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) -185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) -185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) -185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) -185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) -185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) -185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) -185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) +178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) +178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) +178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) +178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) +178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) +178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) +178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) +178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) +178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) +178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) +178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) +178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) +178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) +178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) +178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) +178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) +178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) +178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) +178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) +178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) +178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) +178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) +178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) +178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) +178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) +185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) -185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) -185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) -185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) +185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) +185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) +185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) +185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) +185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) -185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) -185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) -185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) +185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) +185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) +185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) +185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) +185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) -185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) -185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) -185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) +185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) +185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) +185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) +185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 26 # gradients -185: ok 27 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8s_417.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p93_me1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p94_me4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p95_me5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p98_ye7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p9a_ye6.sdf -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) +185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) +185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) +185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) +185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) +185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) +185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2paf_npf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pax_4an.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pbw_doq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd3_tcl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd4_dcn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pdh_47d.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe0_39z.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe1_517.sdf -177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) +185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) +185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) +185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) +185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) +187/229 Test #200: test_pdbreadfile_2 ............... Passed 0.51 sec +test 203 + Start 203: test_phmodel_1 + +203: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" +203: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +203: Environment variables: +203: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +203: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +203: Test timeout computed to be: 1500 +177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) +177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) +177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) +177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) +177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) +177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) -177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) -177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) -177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) -177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) -177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) +177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) +177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) +177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) +177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) +177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) +177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) -177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) -177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) -177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) -177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) -177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) +177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) +177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) +177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) +177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) +177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) +177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) -177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) -177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) -177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) -177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) -177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) +177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) +177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) +177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) +177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) +177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) +177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) -177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) -177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) -177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) -177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) -177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) +177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) +177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) +177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) +177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) +177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) +177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) -177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) -177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) -177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) -177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) -177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) +177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) +177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) +177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) +177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) +177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) +177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) -177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) -177: ok 26 # gradients -177: ok 27 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) -177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) -177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe2_464.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe5_145.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2per_mnb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfg_ddd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfh_ldt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pg2_k01.sdf -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) +177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) +177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf +178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) +178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) +178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) +178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) +178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) +178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) +178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) +178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) +178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) +178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) +178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) +178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) +178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) +178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 20 # gradients +178: ok 21 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) +185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) +185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) +185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) -177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) -177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) -177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) -177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) -177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) -177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) -177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) -177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) -177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) -177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) -177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) -177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) -177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) -177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) -177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) -177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) -177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) -177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) -177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) -177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) -177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) -177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) -177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) -177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) -177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) -177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) -177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) -177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) -177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) -177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) -177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) -177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) -177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) -177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) -177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) -177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) -177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) -177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pga_anu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pgl_n1c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ph8_35a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2phb_230.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pid_ysa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pin_leg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pio_2mi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pit_4hy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piy_528.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piz_606.sdf -177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) -177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) -177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) -177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) -177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) -177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) -177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) -177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) -177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) -177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) -177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) -177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) -177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) -177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) -177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) -177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) -177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) -177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) -177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) -177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) -177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) -177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) -177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) -177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) -177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) -177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) -177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) -177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) -177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) -177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) -177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) -177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) -177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) -177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) -177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) -177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) -177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) -177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) -177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) +185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) +185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) +185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) +185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) +185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) +185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) +185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) +185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) +185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) +185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) +185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) +185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) +185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) +185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) +185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) +185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) +185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) +185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) +185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) +185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) +185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) +185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) +185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj0_922.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj1_578.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj2_864.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj3_86a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj4_414.sdf -177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) -177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) -177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) -177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) -177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) -177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) -177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) -177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) -177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) -177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) -177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) -177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) -177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) -177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) -177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) -177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) -177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) -177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) -177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) -177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) -177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) -177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) -177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) -177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) -177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) -177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) -177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) -177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) -177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) -177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) -177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) -177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) -177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) -177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) -177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) -177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) +185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) +185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf 201: # Unit tests for OBMol 201: ok 1 201: ok 2! @@ -118748,67 +115214,9 @@ 201: ok 6! 201: ok 7! 201: ok 8! -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj5_11b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj6_059.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj7_235.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj8_17a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj9_281.sdf 201: 1..6 -188/229 Test #201: test_pdbreadfile_3 ............... Passed 0.62 sec -test 203 - Start 203: test_phmodel_1 - -203: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" -203: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -203: Environment variables: -203: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -203: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -203: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file @@ -118963,144 +115371,6 @@ 202: According to the PDB specification, 202: columns 77-78 should contain the element symbol of an atom. 202: but OpenBabel found ' ' (atom 22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) -177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) -177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) -177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) -177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) -177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) -177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) -177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) -177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) -177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) -177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) -177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) -177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) -177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) -177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) -177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) -177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) -177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) -177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) -177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) -177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) -177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) -177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) -177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) -177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) -177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) -177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) -177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) -177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) -177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) -178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) -178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) -178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) -178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) -178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) -178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) -178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) -178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) -178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) -178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) -178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) -178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) -178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) -178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) -178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) -178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) -178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) -178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) -178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) -178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) -178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) -178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) -178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) -178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) -178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) -178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) -178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) -178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) -178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) -178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pja_33z.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjb_983.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjc_343.sdf -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 202: # Unit tests for OBMol 202: ok 1 202: ok 2! @@ -119111,62 +115381,51 @@ 202: ok 7! 202: ok 8! 202: 1..6 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjl_047.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjt_347.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnc_clu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnr_red.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnu_enm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp1_llh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp3_lgt.sdf -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 28 # gradients -185: ok 29 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) -185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) -185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) -185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) -185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) -185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) -185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) -185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) -185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) -185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) -185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) -185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) -185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) -185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) -185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) -185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) -185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) -185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) -185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) -185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) -185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) -189/229 Test #202: test_pdbreadfile_4 ............... Passed 0.61 sec +177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) +177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) +177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) +177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) +177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) +177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) +177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) +177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) +177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) +177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) +177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) +177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) +177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) +177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) +177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) +177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) +177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) +177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) +177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) +177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) +177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) +177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) +177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) +177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) +177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) +177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) +177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) +177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) +177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) +177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) +177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) +177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) +188/229 Test #201: test_pdbreadfile_3 ............... Passed 0.50 sec test 204 Start 204: test_residue_1 @@ -119176,889 +115435,336 @@ 204: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data 204: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: 204: Test timeout computed to be: 1500 -177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) -177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) -177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) -177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) -177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) -177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) -177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) -177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) -177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) -177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) -177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) -177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) -177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) -177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) -177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) -177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) -177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) -177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) -177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) -177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) -177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) -177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) -177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) -177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) -177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pq9_gg9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pqz_g0g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pr2_dg1.sdf -185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) -185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) -185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) -185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) -185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) -185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) -185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) -185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) -185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) -185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) -185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) -185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) -185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) -185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) -185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) -185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) -185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) -185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) -185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) -185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) -185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) -185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) -185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) -185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) -185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) -185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) -185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) -185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) -185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) -185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) -185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) -185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) -177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) -177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) -177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) -177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) -177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) -177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) -177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) -177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) -177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) -177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) -177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) -177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) -177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) -177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) -177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) -177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) -177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) -177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) -177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) -177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) -177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) -177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) -177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) -177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) -177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) -177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) -177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) -177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) -177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) -177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) -177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) -177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prh_238.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_ddq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_r2c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ps1_oro.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psj_cei.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psu_muu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psv_muv.sdf -185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) -185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) -185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) -185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) -185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) -185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) -185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) -185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) -185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) -185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) -185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) -185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) -185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) -185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) -185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) -185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) -185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) -185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) -185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) -185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) -185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) -185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) -185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) -185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) -185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pu2_dk2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puj_hpz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pun_sr1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2put_f6r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puv_m6r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puz_nig.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvh_p19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvj_p44.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvk_p45.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvl_p55.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvm_p29.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvn_p63.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvv_ose.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvw_g88.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pw0_trc.sdf -185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) -185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) -185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) -185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) -185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) -185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) -185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) -185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) -185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) -185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) -185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) -185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) -185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) -185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) -185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) -185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) -185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) -185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) -185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) -185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) -177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) -177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) -177: ok 28 # gradients -177: ok 29 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) -177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) -177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) -177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) -177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) -177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) -177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) -177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) -177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) -177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) -177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) -177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) -177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) -177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) -177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) -177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) -177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) -177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) -177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) -177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) -177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) -177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) -177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) -177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) -177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) -177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) -177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) -177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) -177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) -177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) -177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) -177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) -177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) -177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) -185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) -185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) -185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) -185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) -185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) -185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) -185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) -185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) -185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) -185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) -185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) -185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) -185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) -185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) -185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) -185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) -185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) -185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) -185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) -185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) -185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) -185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) -185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) -185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) -185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) -185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) -185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) -185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pwa_b2a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2px1_rip.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxh_bp5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxi_gfh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pyz_au4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzi_axx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzy_b18.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q09_di6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q1l_882.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2n_h01.sdf -185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) -185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) -185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) -185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) -185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) -185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) -185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 30 # gradients -185: ok 31 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) -185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) -185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) -185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) -185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) -185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) -185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) -185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) -185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) -185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) -185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) -185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) -185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) -185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) -185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) -185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) -185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) -177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) -177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) -177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) -177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) -177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) -177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) -177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) -177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) -177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) -177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) -177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) -177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) -177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) -177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) -177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) -177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) -177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) -177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) -177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) -177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) -177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) -177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) -177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) -177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) -177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) -177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) -177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) -177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) -177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) -177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) -177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) -177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) -177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) -177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) -177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) -177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) -177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) -177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) -177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) -177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) -177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2y_mkr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2z_mkk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q3j_h02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q59_240.sdf -185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) -185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) -185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) -185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) -185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) -185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) -185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) -185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) -185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) -185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) -185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) -185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) -185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) -185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) -185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) -185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) -185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) -185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) -185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) -185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) -185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) -185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) -185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) -185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) -185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) -185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) -185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) -185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) -185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) -177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) -177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) -177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) -177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) -177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) -177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) -177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) -177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) -177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) -177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) -177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) -177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) -177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) -177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) -177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) -177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) -177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) -177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) -177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) -177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) -177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) -177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) -177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) -177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) -177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) -177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) -177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) -177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) -177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) -177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) -177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) -178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) -178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) -178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) -178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) -178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) -178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) -178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) -178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) -178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) -178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) -178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) -178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) -178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) -178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) -178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) -178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) -178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) -178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) -178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) -178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) -178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) -178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) -178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) -178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) -178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) -178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) -178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) -178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) -178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5a_16p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5g_1fa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5l_s1t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5p_241.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5q_kpv.sdf -185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) -185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) -185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) -185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) -185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) -185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) -185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) -185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) -185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) -185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) -185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) -185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) -185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) -185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) -185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) -185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) -185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) -185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) -185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) -185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) -185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) -185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) -185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) -185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) -185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) -185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) -185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) -177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) -177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) -177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) -177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) -177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) -177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) -177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) -177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) -177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) -177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) -177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) -177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) -177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) -177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) -177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) -177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) -177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) -177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) -177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) -177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) -177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) -177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) -177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) -177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) -177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) -177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) -177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) -177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) -177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) -177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) -177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) -177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5s_nza.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q61_sf1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6b_hr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6c_hr1.sdf -185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf +189/229 Test #202: test_pdbreadfile_4 ............... Passed 0.49 sec +test 205 + Start 205: test_ringtest_1 + +205: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" +205: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +205: Environment variables: +205: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +205: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +205: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf +185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) +185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) +185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) -185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) -185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) -185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) -185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) -185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) +185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) +185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) +185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) +185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) -185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) -185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) -185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) +185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) +185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) +185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) +185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) +185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) -185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) -185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) -185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) +185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) +185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) +185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) +185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) +185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) -185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) -185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) -185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) -185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) -185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) +185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) +185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) +185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) +185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) -185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) -185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) -185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) +185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) +185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) +185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) +185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) +185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) -185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) -185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) -185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) -185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6j_a48.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6m_p34.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6n_1ci.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6r_sf2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q7q_c2b.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q85_973.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8g_azx.sdf -177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) -177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) -177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) -177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) -177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) -177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) -177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) -177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) -177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) -177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) -177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) -177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) -177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) -177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) -177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) -177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) -177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) -177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) -177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) -177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) -177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) -177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) -177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) -177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) -177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) +185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) +185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) +185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) +185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf +205: # Testing ring perception... +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf +177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) -177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) -177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) -177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) -177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) +177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) +177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) +177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) +177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) +177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) +177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) -177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) -177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) -177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) -177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) +177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) +177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) +177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) +177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) +177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) +177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) -177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) -177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) -185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) +177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) +177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) +177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) +177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) +177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) +177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) +177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) +177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) +177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) +177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) +177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) +177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) +177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) +177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) +177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) +177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) +177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) +177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) +177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) +177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) +177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) +185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) -185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) -185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) -185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) +185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) +185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) +185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) +185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) +185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) -185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) -185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) -185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) +185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) +185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) +185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) +185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) +185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) -185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) -185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) -185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) +185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) +185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) +185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) +185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) +185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) -185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) -185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) -185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) +185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) +185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) +185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) +185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) +185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) -185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) -185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) -185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) +185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) +185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) +185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) +185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) +185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) -185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) -185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) -185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) +185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) +185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) +185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) +185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) +185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8i_rdc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8m_fbp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8s_l92.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q92_b23.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q93_b21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q94_a04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q95_a05.sdf -203: # Asp -185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) -185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) -185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) +185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) +178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) +178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) +178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) +178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) +178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) +178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) +178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) +178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) +178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) +178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) +178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) +178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) +178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) +178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) +178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) +178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) +178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) +178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) +178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) +178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) +178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) +178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) +178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) +178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) +178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) +178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) +178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) +178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) +178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) +178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) +178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) +178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) +178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf +185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) +185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) +185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) +185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) -185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) -185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) -185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) -185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) -185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) +185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) +185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) +185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) +185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 32 # gradients -185: ok 33 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) -185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) -185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) -185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) -185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) +185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) +185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) +185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) +185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) -185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) -185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) -185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) -185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) -185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) +185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) +185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) +185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) +185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) -185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) -185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) -185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) -185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) -185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) +185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) +185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) +185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) +185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) -185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) -185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) -185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) -185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) +185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) +185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) +185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) +185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q96_a18.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbp_527.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbr_910.sdf +185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) +185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) +185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf +203: # Asp +177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) +177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) +177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) +177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) +177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) +177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) +177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) +177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) +177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) +177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) +177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) +177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) +177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) +177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) +177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) +177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) +177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) +177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) +177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) +177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) +177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) +177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) +177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) +177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) +177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) +177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) +177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) +177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) +177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) +177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) +177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) +177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) +177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O @@ -120076,51 +115782,55 @@ 203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] 203: ok 7 203: # His -185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) -185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) -185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) -185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) -185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) +185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) -185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) -185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) -185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) -185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) -185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) +185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) +185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) +185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) +185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) -185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) -185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) -185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) -185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) +185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) +185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) +185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) +185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) -185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) -185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) -185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) -185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) -185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) +185: ok 22 # gradients +185: ok 23 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) +185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) +185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) +185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) +185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) +185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) -185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) -185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) -185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) -185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) +185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) +185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) +185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) +185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) +185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) +185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) -185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) -185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) -185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) +185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) +185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) +185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) +185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) +185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) +185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) -185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) -185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) -185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) +185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) +185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) +185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O 203: ok 8 203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] @@ -120130,13 +115840,6 @@ 203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] 203: ok 11 203: # Lys -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbs_024.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qc6_g12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcg_5bu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcm_jw5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qct_561.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcx_pf1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qdt_i38.sdf 203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O 203: ok 12 203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] @@ -120145,149 +115848,6 @@ 203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] 203: ok 14 203: # Tyr -177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) -177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) -177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) -177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) -177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) -177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) -177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) -177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) -177: ok 30 # gradients -177: ok 31 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) -177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) -177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) -177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) -177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) -177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) -177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) -177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) -177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) -177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) -177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) -177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) -177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) -177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) -177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) -177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) -177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) -177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) -177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) -177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) -177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) -185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) -185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) -185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) -185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) -185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) -185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) -185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) -185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) -185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) -185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) -185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) -185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) -185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) -185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) -185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) -185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) -185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) -185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) -185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) -185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) -185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) -185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) -185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) -185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) -185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe2_452.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe5_617.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qg0_a94.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qh6_ode.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhn_582.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhx_fe1.sdf -177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) -177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) -177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) -177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) -177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) -177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) -177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) -177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) -177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) -177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) -177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) -177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) -177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) -177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) -177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) -177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) -177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) -177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) -177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) -177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) -177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) -177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) -177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) -177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) -177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) -177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) -177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) -177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) -177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) -177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) 203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O 203: ok 15 203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] @@ -120297,6 +115857,57 @@ 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf +178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) +178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) +178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) +178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) +178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) +178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) +178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) +178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) +178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) +178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) +178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) +178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) +178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) +178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) +178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) +178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) +178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) +178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) +178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) +178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) +178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) +178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) +178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) +178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) +178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) +178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) +178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) +178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) +178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] @@ -120306,76 +115917,6 @@ 203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] 203: ok 22 203: # Gly-Gly -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) -185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) -185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) -185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) -185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) -185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) -185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) -185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) -185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) -185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) -185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) -185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) -185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) -185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) -185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) -185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) -185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) -185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) -185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) -185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) -185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) -185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) -185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) -185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) -185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) -204: # Unit tests for OBResidue -204: ok 1 -204: ok 2 -204: ok 3 -204: ok 4 # ALA -204: ok 5 # ARG -204: ok 6 # ASN -204: ok 7 # ASP -204: ok 8 # CYS -204: ok 9 # GLU -204: ok 10 # GLN -204: ok 11 # GLY -204: ok 12 # HIS -204: ok 13 # ILE -204: ok 14 # LEU -204: ok 15 # LYS -204: ok 16 # MET -204: ok 17 # PHE -204: ok 18 # PRO -204: ok 19 # SER -204: ok 20 # THR -204: ok 21 # TRP -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhy_mz1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhz_mz2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi0_mz3.sdf 203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O 203: ok 23 203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] @@ -120383,842 +115924,61 @@ 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 -190/229 Test #203: test_phmodel_1 ................... Passed 0.63 sec -test 205 - Start 205: test_ringtest_1 - -205: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" -205: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -205: Environment variables: -205: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -205: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -205: Test timeout computed to be: 1500 -204: ok 22 # TYR -204: ok 23 # VAL -204: ok 24 # A -204: ok 25 # C -204: ok 26 # G -204: ok 27 # T -204: ok 28 # U -204: ============================== -204: *** Open Babel Warning in ParseSmiles -204: Failed to kekulize aromatic SMILES -204: -204: ok 29 # found ligand, not residue c1ccccc1 -204: ok 30 # found ligand, not residue c1cccn[H]1 -204: ok 31 # found ligand, not residue CC(=O)CCN -204: ok 32 # ALA VAL -204: ok 33 # CYS LEU -204: 1..33 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi1_mz4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi3_mz5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi4_mz6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf -177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) -177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) -177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) -177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) -177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) -177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) -177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) -177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) -177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) -177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) -177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) -177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) -177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) -177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) -177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) -177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) -177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) -177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) -177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) -177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) -177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) -177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) -177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) -177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) -177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) -177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) -177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) -177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) -177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) -177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) -191/229 Test #204: test_residue_1 ................... Passed 0.58 sec -test 206 - Start 206: test_smartstest_1 - -206: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" -206: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -206: Environment variables: -206: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -206: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -206: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qie_8cs.sdf -178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) -178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) -178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) -178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) -178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) -178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) -178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) -178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) -178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) -178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) -178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) -178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) -178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) -178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) -178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) -178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) -178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) -178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) -178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) -178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) -178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) -178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) -178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) -178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) -178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) -178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) -178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) -178: ok 22 # gradients -178: ok 23 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) -178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) -185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) -185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) -185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) -185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) -185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) -185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) -185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) -185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) -185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) -185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) -185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 34 # gradients -185: ok 35 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) -185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) -185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) -185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) -185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) -185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) -185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) -185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) -185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) -185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) -185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) -185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) -177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) -177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) -177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) -177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) -177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) -177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) -177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) -177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) -177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) -177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) -177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) -177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) -177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) -177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) -177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) -177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) -177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) -177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) -177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) -177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) -177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) -177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) -177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) -177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) -177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) -177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) -177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) -177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) -177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) -177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) -177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) -177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) -177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiq_cyv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiv_u21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qje_bad.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjm_cs2.sdf -177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) -177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) -177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) -177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) -177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) -177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) -177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) -177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) -177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) -177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) -177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) -177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) -177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) -177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) -177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) -177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) -177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) -177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) -177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) -177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) -177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) -177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) -177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) -177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) -177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) -177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) -177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) -177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) -177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) -177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) -177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) -177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) -206: -205: # Testing ring perception... -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjr_pzf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ql6_tiz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qlq_sr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qmy_ad1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn1_0as.sdf -185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) -185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) -185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) -185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) -185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) -185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) -185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) -185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) -185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) -185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) -185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) -185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) -185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) -185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) -185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) -185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) -185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) -185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) -185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) -185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) -185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) -185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) -185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) -185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) -185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) -185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) -185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) -185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) -185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) -185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) -185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn2_0ma.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn8_nby.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnq_qn3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnv_cdz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qo8_3cc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qoe_448.sdf -178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) -178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) -178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) -178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) -178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) -178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) -178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) -178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) -178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) -178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) -178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) -178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) -178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) -178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) -178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) -178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) -178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) -178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) -178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) -178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) -178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) -178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) -178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) -178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) -178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) -178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) -178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) -178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) -178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) -178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) -178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) -178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) -178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpj_i20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpl_bty.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpu_qpu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr2_vk3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr9_hz3.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) -177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) -177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) -177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) -177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) -177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) -177: ok 32 # gradients -177: ok 33 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) -177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) -177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) -177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) -177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) -177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) -177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) -177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) -177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) -177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) -177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) -177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) -177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) -177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) -177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) -177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) -177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) -177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) -177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) -177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) -177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) -177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) -177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) -177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) -177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) -177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) -177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs1_ub1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs2_ubf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs3_ube.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs4_ly5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt0_nnr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt9_524.sdf -177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) -177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) -177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) -177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) -177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) -177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) -177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) -177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) -177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) -177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) -177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) -177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) -177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) -177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) -177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) -177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) -177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) -177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) -177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) -177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) -177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) -177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) -177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) -177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) -177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) -177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) -177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) -177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) -177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) -177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) -177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) -177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) -177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) -177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) -177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) -177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) -177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) -185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) -185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) -185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) -185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) -185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) -185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) -185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) -185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) -185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) -185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) -185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) -185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) -185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) -185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) -185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) -185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) -185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) -185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) -185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) -185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) -185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) -185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) -185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) -185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) -185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) -185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) -185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) -185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) -185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtb_474.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtu_3as.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu3_462.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu5_276.sdf -177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) -177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) -177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) -177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) -177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) -177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) -177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) -177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) -177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) -177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) -177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) -177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) -177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) -177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) -177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) -177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) -177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) -177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) -177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) -177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) -177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) -177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) -177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) -177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) -177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) -177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) -177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) -177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) -177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) -177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) -177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) -177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) -177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) -177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) -177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) -177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu6_857.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu9_eug.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qum_tag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qv4_qv4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwd_4am.sdf -178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) -178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) -178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) -178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) -178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) -178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) -178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) -178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) -178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) -178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) -178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) -178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) -178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) -178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) -178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) -178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) -178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) -178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) -178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) -178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) -178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) -178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) -178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) -178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) -178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) -178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) -178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) -178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) -178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) -178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) -178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) -178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) -178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) -178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) -178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) -178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) -178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) -177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) -177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) -177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) -177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) -177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) -177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) -177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) -177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) -177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) -177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) -177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) -177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) -177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) -177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) -177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) -177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) -177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) -177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) -177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) -177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) -177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) -177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) -177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) -177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) -177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) -177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) -177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) -177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) -177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) -177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) -177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) -177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwe_gna.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwg_g28.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwi_g20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qx8_ml2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qyk_npv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzr_s79.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzs_250.sdf -185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) -185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) -185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) -185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) -185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) -185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) -185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) -185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) -185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) -185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) -185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) -185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) -185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) -185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) -185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) -185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) -185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) -185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) -185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) -185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) -185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) -185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) -185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) -185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) -185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) -185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) -185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) -185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) -185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzz_emf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0u_m54.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0y_aly.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1n_epl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1p_dpj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2l_pb9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2w_4pg.sdf -178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) -178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) -178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) -178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) -178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) -178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) -178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) -178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) -178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) -178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) -178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) -178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) -178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) -178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) -178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) -178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) -178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) -178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) -178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) -178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) -178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) -178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) -178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) -178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) -178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) -178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) -178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) -178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) -178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) -178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) -178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) -178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3m_scx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3n_scz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3p_3sc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3q_5sc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r40_20e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r4f_rie.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r59_ph0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5n_rp5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5q_1un.sdf -185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) -185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) -185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf +185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) +185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) +185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) -185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) -185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) -185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) -185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) -185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) +185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) +185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) +185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) +185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) +185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) +185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) -185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) -185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) -185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) -185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) -185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) +185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) +185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) +185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) +185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) +185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) +185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) -185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) -185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) -185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) -185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) -185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) +185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) +185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) +185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) +185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) +185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) +185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) -185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) -185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) -185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) -185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) -185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) +185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) +185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) +185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) +185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) +185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) +185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) -185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) -185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) -185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) -185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) -185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) +185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) +185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) +185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) +185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) +185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) +185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) -185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) -185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) -185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) -185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r64_740.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6w_llb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6y_llc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r7b_253.sdf +185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) +185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) +185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) +185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) +185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) +185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data @@ -121487,6 +116247,107 @@ 205: ok 266 # correct ring bond data 205: ok 267 # correct ring bond data 205: ok 268 # correct ring bond data +190/229 Test #203: test_phmodel_1 ................... Passed 0.54 sec +test 206 + Start 206: test_smartstest_1 + +206: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" +206: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +206: Environment variables: +206: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +206: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +206: Test timeout computed to be: 1500 +204: # Unit tests for OBResidue +204: ok 1 +204: ok 2 +204: ok 3 +204: ok 4 # ALA +204: ok 5 # ARG +204: ok 6 # ASN +204: ok 7 # ASP +204: ok 8 # CYS +204: ok 9 # GLU +204: ok 10 # GLN +204: ok 11 # GLY +204: ok 12 # HIS +204: ok 13 # ILE +204: ok 14 # LEU +204: ok 15 # LYS +204: ok 16 # MET +204: ok 17 # PHE +204: ok 18 # PRO +204: ok 19 # SER +204: ok 20 # THR +204: ok 21 # TRP +204: ok 22 # TYR +204: ok 23 # VAL +204: ok 24 # A +204: ok 25 # C +204: ok 26 # G +204: ok 27 # T +204: ok 28 # U +204: ============================== +204: *** Open Babel Warning in ParseSmiles +204: Failed to kekulize aromatic SMILES +204: +204: ok 29 # found ligand, not residue c1ccccc1 +204: ok 30 # found ligand, not residue c1cccn[H]1 +204: ok 31 # found ligand, not residue CC(=O)CCN +204: ok 32 # ALA VAL +204: ok 33 # CYS LEU +204: 1..33 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) +185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) +185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) +185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) +185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) +185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) +185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) +185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) +185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) +185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) +185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) +185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) +185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) +185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) +185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) +185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) +185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) +185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) +185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) +185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) +185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) +185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) +185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) +185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) +185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) +185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) +185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) +185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) +185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) +185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) +185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 205: ok 269 # correct ring bond data 205: ok 270 # correct ring bond data 205: ok 271 # correct ring bond data @@ -123700,155 +118561,6 @@ 205: ok 2479 # correct SSSR count 205: ok 2480 # ring membership passed 205: ok 2481 # correct SSSR count -178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) -178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) -178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) -178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) -178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) -178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) -178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) -178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) -178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) -178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) -178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) -178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) -178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) -178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) -178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) -178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) -178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) -178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) -178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) -178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) -178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) -178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) -178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) -178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) -178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) -178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) -178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) -178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) -178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) -178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) -178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) -178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) -177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) -177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) -177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) -177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) -177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) -177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) -177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) -177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) -177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) -177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) -177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) -177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) -177: ok 34 # gradients -177: ok 35 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) -177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) -177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) -177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) -177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) -177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) -177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) -177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) -177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) -177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) -177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) -177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) -177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) -177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8o_t5x.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8p_t6f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9c_grd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9k_sgi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9m_y11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9n_y14.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9o_y15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_255.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_tfa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9w_23c.sdf -185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) -185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) -185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) -185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) -185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) -185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) -185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) -185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) -185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) -185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) -185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) -185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) -185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) -185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) -185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) -185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) -185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) -185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) -185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) -185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) -185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) -185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) -185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) -185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) -185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) 205: ok 2482 # ring membership passed 205: ok 2483 # correct SSSR count 205: ok 2484 # ring membership passed @@ -125910,14 +120622,6 @@ 205: ok 4540 # correct ring bond data 205: ok 4541 # correct ring bond data 205: ok 4542 # correct ring bond data -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9x_wh6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rah_11p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rbe_zmg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rch_243.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rcw_aai.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdd_aic.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdn_1pl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdt_2rd.sdf 205: ok 4543 # correct ring bond data 205: ok 4544 # correct ring bond data 205: ok 4545 # correct ring bond data @@ -137060,375 +131764,3813 @@ 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 -178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) -178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) -178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) -178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) -178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) +177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) +177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) +177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) +177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) +177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) +177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) +177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) +177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) +177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) +177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) +177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) +177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) +177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) +177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) +177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) +177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) +177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) +177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) +177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) +177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) +177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) +177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) +177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) +177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) +177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) +177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) +177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) +177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) +177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) +177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) +177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) +177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) +177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) +177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) +177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) +177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) +177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) +177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) +177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) +177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) +177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) +177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) +177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) +177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) +177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) +177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) +177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) +177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) +177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) +177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) +177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) +177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) +177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) +177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) +177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) +177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) +177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) +177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) +177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) +177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) +177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) +177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) +177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) +177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) +177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) +177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) +177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) +177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) +177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) +177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) +177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) +177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) +177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) +177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) +177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) +177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) +177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) +177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) +177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) +177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) +177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) +177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) +177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) +177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) +177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) +177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) +177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) +177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) +177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) +177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) +177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) +177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) +177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) +177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) +177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) +177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) +191/229 Test #204: test_residue_1 ................... Passed 0.76 sec +test 207 + Start 207: test_smartsparse_1 + +207: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" +207: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +207: Environment variables: +207: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +207: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +207: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf +185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) +185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) +185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) +185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) +185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) +185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) +185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) +185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) +185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) +185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) +185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) +185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) +185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) +185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) +185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) +185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) +185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) +185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) +185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) +185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) +185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) +185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) +185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) +185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) +185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) +185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) +185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) +185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) +185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) +185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) +185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) +185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) +185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) +185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) +185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) +185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) +185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) +185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) +185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) +185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) +185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) +185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) +185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) +185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) +185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) +185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) +185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) +185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) +185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) +185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) +185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) +185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) +185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) +185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) +185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) +185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) +185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) +185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) +185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) +185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) +185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) +185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) +185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) +185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) +185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) +185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) +185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) +185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) +185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) +185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) +185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) +185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) +185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) +185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) +185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) +185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) +185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) +185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) +185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) +185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) +185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) +185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) +185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) +185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) +185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) +185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) +185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) +185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) +185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) +185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) +185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) +185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) +185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) +185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) +185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) +185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) +185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) +185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 24 # gradients +185: ok 25 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) +185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) +185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) +185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) +185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) +185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) +185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) +185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) +185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) +185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) +185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) +185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) +185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) +185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) +185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) +185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) +185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) +185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) +185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) +185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) +185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) +185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) +185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) +185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) +185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) +185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) +185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) +185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) +185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) +185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) +185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) +185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) +185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) +185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) +185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) +185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) +185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) +185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) +185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) +185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) +185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) +185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) +185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) +185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) +185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) +185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) +185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) +185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) +185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) +185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) +185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) +185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) +185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) +185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) +185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) +185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) +185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) +185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) +185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) +185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) +185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) +185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) +185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) +185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) +185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) +185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) +185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) +185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) +185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) +185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) +185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) +185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) +185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) +185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) +185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) +185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) +185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) +185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) +185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) +185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) +185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) +185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) +185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) +185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) +185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) +185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) +185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) +185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) +185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) +185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) +185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) +185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) +185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) +185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) +185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) +185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) +185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) +185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) +185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) +185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) +185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) +185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) +185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) +185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) +185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) +185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) +185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) +185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) +185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) +185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) +185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) +185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) +185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) +185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) +185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) +185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) +185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) +185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) +185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) +185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) +185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) +185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) +185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) +185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) +185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) +185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) +185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) +185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) +185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) +185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) +185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) +185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) +185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) +185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) +185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) +185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) +185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) +185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) +185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) +185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) +185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) +192/229 Test #205: test_ringtest_1 .................. Passed 0.74 sec +test 208 + Start 208: test_smilesmatch_1 + +208: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" +208: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +208: Environment variables: +208: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +208: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +208: Test timeout computed to be: 1500 +206: +178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) +178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) +178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) +178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) -178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) -178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) -178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) -178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) -178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) -178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) -178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) -178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) -178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) -178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) -178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) -178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) -178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) -178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) -178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) -178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) -178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) -178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) -178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) -178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) -178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) -178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) -178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) -178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) -178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) -178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) -178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) -178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) +178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) +178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) +178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) +178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) +178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) -178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) -178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) -178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) -178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) +178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) +178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) +178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) +178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) +178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) -178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) -178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) -178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) -178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) +178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) +178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) +178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) +178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) +178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) -178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) -178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) -178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) -178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) +178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) +178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) +178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) +178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) +178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) -178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) -178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) -178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) -178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) +178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) +178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) +178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) +178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) +178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) -178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) -178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) -178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) -178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) +178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) +178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) +178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) +178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) +178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) +178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) +178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf +185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) +185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) +185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) +185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) +185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) +185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) +185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) +185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) +185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) +185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) +185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) +185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) +185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) +185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) +185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) +185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) +185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) +185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) +185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) +185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) +185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) +185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 26 # gradients +185: ok 27 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) +177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) +177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) +177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) +177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) +177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) +177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) +177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) +177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) +177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) +177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) +177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) +177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) +177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) +177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) +177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) +177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) +177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) +177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) +177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) +177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) +177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) +177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) +177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) +177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) +177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) +177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) +177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) +177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) +177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) +177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) +177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) +207: # Testing SMARTS Parsing... +207: ok 1 +207: ok 2 +207: ok 3 +207: ok 4 +207: ok 5 +207: ok 6 +207: ok 7 +207: ok 8 +207: ok 9 +207: ok 10 +207: ok 11 +207: ok 12 +207: ok 13 +207: ok 14 +207: ok 15 +207: ok 16 +207: ok 17 +207: ok 18 +207: ok 19 +207: ok 20 +207: ok 21 +207: ok 22 +207: ok 23 +207: ok 24 +207: ok 25 +207: ok 26 +207: ok 27 +207: ok 28 +207: ok 29 +207: ok 30 +207: ok 31 +207: ok 32 +207: ok 33 +207: ok 34 +207: ok 35 +207: ok 36 +207: ok 37 +207: ok 38 +207: ok 39 +207: ok 40 +207: ok 41 +207: ok 42 +207: ok 43 +207: ok 44 +207: ok 45 +207: ok 46 +207: ok 47 +207: ok 48 +207: ok 49 +207: ok 50 +207: ok 51 +207: ok 52 +207: ok 53 +207: ok 54 +207: ok 55 +207: ok 56 +207: ok 57 +207: ok 58 +207: ok 59 +207: ok 60 +207: ok 61 +207: ok 62 +207: ok 63 +207: ok 64 +207: ok 65 +207: ok 66 +207: ok 67 +207: ok 68 +207: ok 69 +207: ok 70 +207: ok 71 +207: ok 72 +207: ok 73 +207: ok 74 +207: ok 75 +207: ok 76 +207: ok 77 +207: ok 78 +207: ok 79 +207: ok 80 +207: ok 81 +207: ok 82 +207: ok 83 +207: ok 84 +207: ok 85 +207: ok 86 +207: ok 87 +207: ok 88 +207: ok 89 +207: ok 90 +207: ok 91 +207: ok 92 +207: ok 93 +207: ok 94 +207: ok 95 +207: ok 96 +207: ok 97 +207: ok 98 +207: ok 99 +207: ok 100 +207: ok 101 +207: ok 102 +207: ok 103 +207: ok 104 +207: ok 105 +207: ok 106 +207: ok 107 +207: ok 108 +207: ok 109 +207: ok 110 +207: ok 111 +207: ok 112 +207: ok 113 +207: ok 114 +207: ok 115 +207: ok 116 +207: ok 117 +207: ok 118 +207: ok 119 +207: ok 120 +207: ok 121 +207: ok 122 +207: ok 123 +207: ok 124 +207: ok 125 +207: ok 126 +207: ok 127 +207: ok 128 +207: ok 129 +207: ok 130 +207: ok 131 +207: ok 132 +207: ok 133 +207: ok 134 +207: ok 135 +207: ok 136 +207: ok 137 +207: ok 138 +207: ok 139 +207: ok 140 +207: ok 141 +207: ok 142 +207: ok 143 +207: ok 144 +207: ok 145 +207: ok 146 +207: ok 147 +207: ok 148 +207: ok 149 +207: ok 150 +207: ok 151 +207: ok 152 +207: ok 153 +207: ok 154 +207: ok 155 +207: ok 156 +207: ok 157 +207: ok 158 +207: ok 159 +207: ok 160 +207: ok 161 +207: ok 162 +207: ok 163 +207: ok 164 +207: ok 165 +207: ok 166 +207: ok 167 +207: ok 168 +207: ok 169 +207: ok 170 +207: ok 171 +207: ok 172 +207: ok 173 +207: ok 174 +207: ok 175 +207: ok 176 +207: ok 177 +207: ok 178 +207: ok 179 +207: ok 180 +207: ok 181 +207: ok 182 +207: ok 183 +207: ok 184 +207: ok 185 +207: ok 186 +207: ok 187 +207: ok 188 +207: ok 189 +207: ok 190 +207: ok 191 +207: ok 192 +207: ok 193 +207: ok 194 +207: ok 195 +207: ok 196 +207: ok 197 +207: ok 198 +207: ok 199 +207: ok 200 +207: ok 201 +207: ok 202 +207: ok 203 +207: ok 204 +207: ok 205 +207: ok 206 +207: ok 207 +207: ok 208 +207: ok 209 +207: ok 210 +207: ok 211 +207: ok 212 +207: ok 213 +207: ok 214 +207: ok 215 +207: ok 216 +207: ok 217 +207: ok 218 +207: ok 219 +207: ok 220 +207: ok 221 +207: ok 222 +207: ok 223 +207: ok 224 +207: ok 225 +207: ok 226 +207: ok 227 +178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) +178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) +178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) +178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) +178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) +178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) +178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) +178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) +178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) +178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) +178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) +178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) +178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) +178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) +178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) +178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) +178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) +178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) +178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) +178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) +178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) +178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) +178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) +178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) +178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) +178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) +178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) +178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) +178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) +178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) +178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) +178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf +185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) +185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) +185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) +185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) +185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) +185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) +185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) +185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) +185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) +185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) +185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) +185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) +185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) +185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) +185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) +185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) +185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) +185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) +185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) +185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) +185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) +185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) +185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) +185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) +185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) +185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) +185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) +185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) +185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) +185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) +185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) +185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) +185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) +207: ok 228 +207: 1..228 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf +193/229 Test #207: test_smartsparse_1 ............... Passed 0.09 sec +test 209 + Start 209: test_unitcell_1 + +209: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" +209: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +209: Environment variables: +209: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +209: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +209: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf +208: +185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) +185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) +185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) +185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) +185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) +185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) +185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) +185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) +185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) +185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) +185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) +185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) +185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) +185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) +185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) +185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) +185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) +185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) +185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) +185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) +185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) +185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) +185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) +185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) +185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) +185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) +185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) +185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) +185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) +185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf +209: # Testing unit cell transformations ... +209: 1..12 +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) +185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) +185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) +185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) +185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) +185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) +185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) +185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) +185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) +185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) +185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) +185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) +185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) +185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) +185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) +185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) +185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) +185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) +185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) +185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) +185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) +185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) +185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) +185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) +185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) +185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) +185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) +185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) +185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) +185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) +185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) +185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf +209: ok 1 # a distance +209: ok 2 # b distance +209: ok 3 # c distance +209: ok 4 # alpha angle +209: ok 5 # beta angle +209: ok 6 # gamma angle +209: ok 7 # a distance +209: ok 8 # b distance +209: ok 9 # c distance +209: ok 10 # a angle +209: ok 11 # beta angle +209: ok 12 # gamma angle +209: # Testing unit cell coordinate functions ... +209: 13..24 +209: ok 13 # wrapped cartesian x +209: ok 14 # wrapped cartesian y +209: ok 15 # wrapped cartesian z +209: ok 16 # wrapped fractional x +209: ok 17 # wrapped fractional y +209: ok 18 # wrapped fractional z +209: ok 19 # cart2frac x +209: ok 20 # cart2frac y +209: ok 21 # cart2frac z +209: ok 22 # frac2cart x +209: ok 23 # frac2cart y +209: ok 24 # frac2cart z +209: # cell volume 45.64 +209: # lattice type 2 +209: # cell volume 45.64 +209: # lattice type 2 +194/229 Test #209: test_unitcell_1 .................. Passed 0.07 sec +test 210 + Start 210: test_cmlreadfile_1 + +210: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" +210: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +210: Environment variables: +210: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +210: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +210: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf +177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) +177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) +177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) +177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) +177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) +177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) +177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) +177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) +177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) +177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) +177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) +177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) +177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) +177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) +177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) +177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) +177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) +177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) +177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) +177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) +177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) +177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) +177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) +177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) +177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) +177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) +177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) +177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) +177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) +177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) +177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) +177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) +177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) +185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) +185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) +185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) +185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 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0.000) ( 0.00, 0.00, 0.00) +185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) +185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) +185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) +178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) +178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) +178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) +178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) +178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) +178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) +178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) +178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) +178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) +178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) +178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) +178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) +178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) +178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) +178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) +178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) +178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) +178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) +178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) +178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) +178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) +178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) +178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) +178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) +178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) +178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) +178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) +178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) +178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) +178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) +178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf +185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) +185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) +185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 28 # gradients +185: ok 29 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) +185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) +185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) +185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) +185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) +185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) +185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) +185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) +185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) +185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) +185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) +185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) +185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) +185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) +185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) +185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) +185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) +185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) +185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) +185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) +185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf +177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) +177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) +177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) +177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) +177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) +177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) +177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) +177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) +177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) +177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) +177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) +177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) +177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) +177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) +177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) +177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) +177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) +177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) +177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) +177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) +177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) +177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) +177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) +177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) +177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) +177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) +177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) +177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) +177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) +177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) +177: angle ( 16.316, -1.564, -15.037) 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(110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) +185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) +185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) +185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) +185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) +185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) +185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) +185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 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-0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) +185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) +185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) +185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) +185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) +185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) +185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) +185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) +185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) +185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) +185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) +185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) +185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) +185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf +185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) +185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) +185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) +185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) +185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) +185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) +185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) +185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) +185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) +185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) +185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) +185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) +185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) +185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) +185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) +185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) +185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) +185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) +185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) +185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) +185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) +185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) +185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) +185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) +185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) +185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) +185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) +185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf +185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) +185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) +185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) +185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) +185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) +185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) +185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 30 # gradients +185: ok 31 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) +185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) +185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) +185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) +185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) +185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) +185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) +185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) +185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) +185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) +185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) +185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) +185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) +185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) +185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) +185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) +185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) +177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) +177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) +177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) +177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) +177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) +177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) +177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) +177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) +177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) +177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) +177: ok 22 # gradients +177: ok 23 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) +177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) +177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) +177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) +177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) +177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) +177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) +177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) +177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) +177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) +177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) +177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) +177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) +177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) +177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) +177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) +177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) +177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) +177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) +178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) +178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) +178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) +178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) +178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) +178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) +178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) +178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) +178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) +178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) +178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) +178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) +178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) +178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) +178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) +178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) +178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) +178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) +178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) +178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) +178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) +178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) +178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) +178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) +178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) +178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) +178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) +178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) +178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) +178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) +178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) +185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) +185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) +185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) +185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) +185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) +185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) +185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) +185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) +185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) +185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) +185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) +185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) +185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) +185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) +185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) +185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) +185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) +185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) +185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) +185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) +185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) +185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) +185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) +185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) +185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) +185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) +185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) +185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) +185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf +185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) +185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) +185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) +185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) +185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) +185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) +185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) +185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) +185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) +185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) +185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) +185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) +185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) +185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) +185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) +185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) +185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) +185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) +185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) +185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) +185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) +185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) +185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) +185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) +185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) +185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) +185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) +208: # Testing SMILES self-matching using SMARTS... +208: ok 1 # SMARTS matched the SMILES molecule +208: ok 2 # SMARTS matched the SMILES molecule +208: ok 3 # SMARTS matched the SMILES molecule +208: ok 4 # SMARTS matched the SMILES molecule +208: ok 5 # SMARTS matched the SMILES molecule +208: ok 6 # SMARTS matched the SMILES molecule +208: ok 7 # SMARTS matched the SMILES molecule +208: ok 8 # SMARTS matched the SMILES molecule +208: ok 9 # SMARTS matched the SMILES molecule +208: ok 10 # SMARTS matched the SMILES molecule +208: ok 11 # SMARTS matched the SMILES molecule +208: ok 12 # SMARTS matched the SMILES molecule +208: ok 13 # SMARTS matched the SMILES molecule +208: ok 14 # SMARTS matched the SMILES molecule +208: ok 15 # SMARTS matched the SMILES molecule +208: ok 16 # SMARTS matched the SMILES molecule +208: ok 17 # SMARTS matched the SMILES molecule +208: ok 18 # SMARTS matched the SMILES molecule +208: ok 19 # SMARTS matched the SMILES molecule +208: ok 20 # SMARTS matched the SMILES molecule +208: ok 21 # SMARTS matched the SMILES molecule +208: ok 22 # SMARTS matched the SMILES molecule +208: ok 23 # SMARTS matched the SMILES molecule +208: ok 24 # SMARTS matched the SMILES molecule +208: ok 25 # SMARTS matched the SMILES molecule +208: ok 26 # SMARTS matched the SMILES molecule +208: ok 27 # SMARTS matched the SMILES molecule +208: ok 28 # SMARTS matched the SMILES molecule +208: ok 29 # SMARTS matched the SMILES molecule +208: ok 30 # SMARTS matched the SMILES molecule +208: ok 31 # SMARTS matched the SMILES molecule +208: ok 32 # SMARTS matched the SMILES molecule +208: ok 33 # SMARTS matched the SMILES molecule +208: ok 34 # SMARTS matched the SMILES molecule +208: ok 35 # SMARTS matched the SMILES molecule +208: ok 36 # SMARTS matched the SMILES molecule +208: ok 37 # SMARTS matched the SMILES molecule +208: ok 38 # SMARTS matched the SMILES molecule +208: ok 39 # SMARTS matched the SMILES molecule +208: ok 40 # SMARTS matched the SMILES molecule +208: ok 41 # SMARTS matched the SMILES molecule +208: ok 42 # SMARTS matched the SMILES molecule +208: ok 43 # SMARTS matched the SMILES molecule +208: ok 44 # SMARTS matched the SMILES molecule +208: ok 45 # SMARTS matched the SMILES molecule +208: ok 46 # SMARTS matched the SMILES molecule +208: ok 47 # SMARTS matched the SMILES molecule +208: ok 48 # SMARTS matched the SMILES molecule +208: ok 49 # SMARTS matched the SMILES molecule +208: ok 50 # SMARTS matched the SMILES molecule +208: ok 51 # SMARTS matched the SMILES molecule +208: ok 52 # SMARTS matched the SMILES molecule +208: ok 53 # SMARTS matched the SMILES molecule +208: ok 54 # SMARTS matched the SMILES molecule +208: ok 55 # SMARTS matched the SMILES molecule +208: ok 56 # SMARTS matched the SMILES molecule +208: ok 57 # SMARTS matched the SMILES molecule +208: ok 58 # SMARTS matched the SMILES molecule +208: ok 59 # SMARTS matched the SMILES molecule +208: ok 60 # SMARTS matched the SMILES molecule +208: ok 61 # SMARTS matched the SMILES molecule +208: ok 62 # SMARTS matched the SMILES molecule +208: ok 63 # SMARTS matched the SMILES molecule +208: ok 64 # SMARTS matched the SMILES molecule +208: ok 65 # SMARTS matched the SMILES molecule +208: ok 66 # SMARTS matched the SMILES molecule +208: ok 67 # SMARTS matched the SMILES molecule +208: ok 68 # SMARTS matched the SMILES molecule +208: ok 69 # SMARTS matched the SMILES molecule +208: ok 70 # SMARTS matched the SMILES molecule +208: ok 71 # SMARTS matched the SMILES molecule +208: ok 72 # SMARTS matched the SMILES molecule +208: ok 73 # SMARTS matched the SMILES molecule +208: ok 74 # SMARTS matched the SMILES molecule +208: ok 75 # SMARTS matched the SMILES molecule +208: ok 76 # SMARTS matched the SMILES molecule +208: ok 77 # SMARTS matched the SMILES molecule +208: ok 78 # SMARTS matched the SMILES molecule +208: ok 79 # SMARTS matched the SMILES molecule +208: ok 80 # SMARTS matched the SMILES molecule +208: ok 81 # SMARTS matched the SMILES molecule +208: ok 82 # SMARTS matched the SMILES molecule +208: ok 83 # SMARTS matched the SMILES molecule +208: ok 84 # SMARTS matched the SMILES molecule +208: ok 85 # SMARTS matched the SMILES molecule +208: ok 86 # SMARTS matched the SMILES molecule +208: ok 87 # SMARTS matched the SMILES molecule +208: ok 88 # SMARTS matched the SMILES molecule +208: ok 89 # SMARTS matched the SMILES molecule +208: ok 90 # SMARTS matched the SMILES molecule +208: ok 91 # SMARTS matched the SMILES molecule +208: ok 92 # SMARTS matched the SMILES molecule +208: ok 93 # SMARTS matched the SMILES molecule +208: ok 94 # SMARTS matched the SMILES molecule +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) +177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) +177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) +177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) +177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) +177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) +177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) +177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) +177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) +177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) +177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) +177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) +177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) +177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) +177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) +177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) +177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) +177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) +177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) +177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) +177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) +177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) +177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) +177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) +177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) +177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) +177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) +177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) +177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) +177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) +177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) +177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) +177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) +177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) +177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) +177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) +177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) +177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) +177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) +177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf +185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) +185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) +185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) +185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) +185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) +185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) +185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) +185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) +185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) +185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) +185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) +185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) +185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) +185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) +185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) +185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) +185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) +185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) +185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) +185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) +185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) +185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) +185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) +185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) +210: # Unit tests for OBMol +210: ok 1 +210: ok 2! +210: ok 3! +210: ok 4! +210: ok 5! +206: # Testing SMARTS... +206: ok 1 # molecule passed tests +206: ok 2 # molecule passed tests +206: ok 3 # molecule passed tests +206: ok 4 # molecule passed tests +206: ok 5 # molecule passed tests +206: ok 6 # molecule passed tests +206: ok 7 # molecule passed tests +206: ok 8 # molecule passed tests +206: ok 9 # molecule passed tests +206: ok 10 # molecule passed tests +206: ok 11 # molecule passed tests +206: ok 12 # molecule passed tests +206: ok 13 # molecule passed tests +206: ok 14 # molecule passed tests +206: ok 15 # molecule passed tests +206: ok 16 # molecule passed tests +206: ok 17 # molecule passed tests +206: ok 18 # molecule passed tests +206: ok 19 # molecule passed tests +206: ok 20 # molecule passed tests +206: ok 21 # molecule passed tests +206: ok 22 # molecule passed tests +206: ok 23 # molecule passed tests +206: ok 24 # molecule passed tests +206: ok 25 # molecule passed tests +206: ok 26 # molecule passed tests +206: ok 27 # molecule passed tests +206: ok 28 # molecule passed tests +206: ok 29 # molecule passed tests +206: ok 30 # molecule passed tests +206: ok 31 # molecule passed tests +206: ok 32 # molecule passed tests +206: ok 33 # molecule passed tests +206: ok 34 # molecule passed tests +206: ok 35 # molecule passed tests +206: ok 36 # molecule passed tests +206: ok 37 # molecule passed tests +206: ok 38 # molecule passed tests +206: ok 39 # molecule passed tests +206: ok 40 # molecule passed tests +206: ok 41 # molecule passed tests +206: ok 42 # molecule passed tests +206: ok 43 # molecule passed tests +206: ok 44 # molecule passed tests +206: ok 45 # molecule passed tests +206: ok 46 # molecule passed tests +206: ok 47 # molecule passed tests +206: ok 48 # molecule passed tests +206: ok 49 # molecule passed tests +206: ok 50 # molecule passed tests +206: ok 51 # molecule passed tests +206: ok 52 # molecule passed tests +206: ok 53 # molecule passed tests +206: ok 54 # molecule passed tests +206: ok 55 # molecule passed tests +206: ok 56 # molecule passed tests +206: ok 57 # molecule passed tests +206: ok 58 # molecule passed tests +206: ok 59 # molecule passed tests +206: ok 60 # molecule passed tests +206: ok 61 # molecule passed tests +206: ok 62 # molecule passed tests +206: ok 63 # molecule passed tests +206: ok 64 # molecule passed tests +206: ok 65 # molecule passed tests +206: ok 66 # molecule passed tests +206: ok 67 # molecule passed tests +206: ok 68 # molecule passed tests +206: ok 69 # molecule passed tests +206: ok 70 # molecule passed tests +206: ok 71 # molecule passed tests +206: ok 72 # molecule passed tests +206: ok 73 # molecule passed tests +206: ok 74 # molecule passed tests +206: ok 75 # molecule passed tests +206: ok 76 # molecule passed tests +206: ok 77 # molecule passed tests +206: ok 78 # molecule passed tests +206: ok 79 # molecule passed tests +206: ok 80 # molecule passed tests +206: ok 81 # molecule passed tests +206: ok 82 # molecule passed tests +206: ok 83 # molecule passed tests +206: ok 84 # molecule passed tests +206: ok 85 # molecule passed tests +206: ok 86 # molecule passed tests +206: ok 87 # molecule passed tests +206: ok 88 # molecule passed tests +206: ok 89 # molecule passed tests +206: ok 90 # molecule passed tests +206: ok 91 # molecule passed tests +206: ok 92 # molecule passed tests +206: ok 93 # molecule passed tests +206: ok 94 # molecule passed tests +206: ok 95 # molecule passed tests +206: ok 96 # molecule passed tests +206: ok 97 # molecule passed tests +206: ok 98 # molecule passed tests +206: ok 99 # molecule passed tests +206: ok 100 # molecule passed tests +206: ok 101 # molecule passed tests +206: ok 102 # molecule passed tests +206: ok 103 # molecule passed tests +206: ok 104 # molecule passed tests +206: ok 105 # molecule passed tests +206: ok 106 # molecule passed tests +206: ok 107 # molecule passed tests +206: ok 108 # molecule passed tests +206: ok 109 # molecule passed tests +206: ok 110 # molecule passed tests +206: ok 111 # molecule passed tests +206: ok 112 # molecule passed tests +206: ok 113 # molecule passed tests +206: ok 114 # molecule passed tests +206: ok 115 # molecule passed tests +206: ok 116 # molecule passed tests +206: ok 117 # molecule passed tests +206: ok 118 # molecule passed tests +206: ok 119 # molecule passed tests +206: ok 120 # molecule passed tests +206: ok 121 # molecule passed tests +206: ok 122 # molecule passed tests +206: ok 123 # molecule passed tests +206: ok 124 # molecule passed tests +206: ok 125 # molecule passed tests +206: ok 126 # molecule passed tests +206: ok 127 # molecule passed tests +206: ok 128 # molecule passed tests +206: ok 129 # molecule passed tests +206: ok 130 # molecule passed tests +206: ok 131 # molecule passed tests +206: ok 132 # molecule passed tests +206: ok 133 # molecule passed tests +206: ok 134 # molecule passed tests +177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) +177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) +177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) +177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) +177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) +177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) +177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) +177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) +177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) +177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) +177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) +177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) +177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) +177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) +177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) +177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) +177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) +177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) +177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) +177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) +177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) +177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) +177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) +177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) +177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) +177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) +177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) +177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) +177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) +177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) +177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) +177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) +177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) +177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) +177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) +177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) +177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) +177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) +177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) +177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) +177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) +177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf +185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) +185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) +185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) +185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) +185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) +185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) +185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) +185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) +185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) +185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) +185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) +185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) +185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) +185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) +185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) +185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) +185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) +185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) +185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) +210: 1..5 +195/229 Test #210: test_cmlreadfile_1 ............... Passed 0.44 sec +test 211 + Start 211: inchiSamples.sdf_Test + +211: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" +211: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +211: Environment variables: +211: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +211: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +211: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf +185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) +185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) +185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) +185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) +185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) +185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) +185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) +185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 32 # gradients +185: ok 33 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) +185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) +185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) +185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) +185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) +185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) +185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) +185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) +185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) +185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) +185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) +185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) +185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) +185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) +185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) +185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) +185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) +185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) +185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) +185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) +185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) +185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) +185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) +185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) +185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) +185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) +185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) +185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) +185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) +185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) +185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) +185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) +185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) +185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) +185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) +185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) +185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) +185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) +185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) +185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) +185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) +185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) +185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) +185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) +185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) +185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) +185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) +185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) +185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) +185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf +177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) +177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) +177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) +177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) +177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) +177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) +177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) +177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) +177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) +177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) +177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) +177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) +177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) +177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) +177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) +177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) +177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) +177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) +177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) +177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) +177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) +177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) +177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) +177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) +177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) +177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) +177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) +177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) +177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) +177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) +177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) +177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf +185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) +185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) +185: angle ( 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+177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) +177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) +177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) +177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) +177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) +177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) +177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) +177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) -178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) -178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) -178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) -178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) +178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) +178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) +178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) +178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) +178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 24 # gradients -178: ok 25 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) -178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) -178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) -178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) -178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) -178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) -178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) -178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) -178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) -178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) -178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) -178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) -178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) -178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) -178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) -178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) +178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) +178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) +178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) +178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) +178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) -178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) -178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) -178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) -178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) +178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) +178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) +178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) +178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) +178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) -178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) -178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) -178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) -178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) +178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) +178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) +178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) +178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) +178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) -178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) -178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) -178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) -178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) +178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) +178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) +178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) +178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) +178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) -178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) -178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) -178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) -178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) +178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) +178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) +178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) +178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) +178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) -178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) -178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) -178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) -178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) +178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) +178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) +178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) +178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) +178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) -178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) -178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) -178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) -178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) +178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) +178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf +177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) +177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) +177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) +177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) +177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) +177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) +177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) +177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) +177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) +177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) +177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) +177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) +177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) +177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) +177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) +177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) +177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) +177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) +177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) +177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) +177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) +177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) +177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) +177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) +177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) +177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) +177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) +177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) +177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) +177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) +177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) +177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) +185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) +185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) +185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) +185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) +185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) +185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) +185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) +185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) +185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) +185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) +185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 34 # gradients +185: ok 35 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) +185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) +185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) +185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) +185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) +185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) +185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) +185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) +185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) +185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) +185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) +185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) +177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) +177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) +177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) +177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) +177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) +177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) +177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) +177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) +177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) +177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) +177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) +177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) +177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) +177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) +177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) +177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) +177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) +177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) +177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) +177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) +177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) +177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) +177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) +177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) +177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) +177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) +177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) +177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) +177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) +177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf +185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) +185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) +185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) +185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) +185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) +185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) +185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) +185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) +185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) +185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) +185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) +185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) +185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) +185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) +185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) +185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) +185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) +185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) +185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) +185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) +185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) +185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) +185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) +185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) +185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) +185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) +185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) +185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) +185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) +185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) +185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) +185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf +177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) +177: ok 24 # gradients +177: ok 25 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) +177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) +177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) +177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) +177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) +177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) +177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) +177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) +177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) +177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) +177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) +177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) +177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) +177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) +177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) +177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) +177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) +177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) +177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) +177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) +177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) +177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) +177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) +177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) +177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) +177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) +177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) +177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) +177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf +185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) +185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) +185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) +185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) +185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) +185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) +185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) +185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) +185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) +185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) +185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) +185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) +185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) +185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) +185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) +185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) +185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) +185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) +185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) +185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) +185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) +185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) +185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) +185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) +185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) +185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) +185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) +185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) +185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) +178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) +178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) -178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) -178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) -178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) -178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2re8_gsu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rew_rew.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rf2_mrx.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfh_23n.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfn_am7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfs_am8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg5_279.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg6_287.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgp_hyz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgu_356.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhr_emo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rht_c1e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhu_mly.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhw_c0e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhy_mlz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ria_289.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rib_gmh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rid_291.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rie_293.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rip_34q.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rj4_ad7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rjp_886.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rkd_3pp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rke_sat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rki_tt1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rl5_2rl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2roy_p28.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2sli_skd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tcl_ro4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tct_ctc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tdt_npi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tmn_0fa.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tys_plt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2upj_u02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2usn_in8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uue_mtz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuh_lmu.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuo_lk3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uup_lk4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uv5_amz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvy_gvi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvz_gvj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw0_gvk.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw4_l15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw5_gvn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw7_gvp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw8_gvq.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwd_2gg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwl_895.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwo_701.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwp_894.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxi_g50.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxn_fda.sdf +178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) +178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) +178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) +178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) +178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) -178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) -178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) -178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) -178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) +178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) +178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) +178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) +178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) +178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) -178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) -178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) -178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) -178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) +178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) +178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) +178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) +178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) +178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) -178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) -178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) -178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) -178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) +178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) +178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) +178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) +178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) +178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) -178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) -178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) -178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) -178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) +178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) +178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) +178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) +178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) +178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) -178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) -178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) -178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) -178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) +178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) +178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) +178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) +178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) +178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) -178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) -178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) -178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) -178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) -178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) -178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) -178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) -178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) -178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) -178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) -178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) -177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) -177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) -177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) -177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) -177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) +178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) +178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) +178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) +178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) +178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf +177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) +177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) +177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) +177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) +177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) -177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) -177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) -177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) -177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) -177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) +177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) +177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) +177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) +177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) +177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) +177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) -177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) -177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) -177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) -177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) -177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) +177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) +177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) +177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) +177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) +177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) +177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) -177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) -177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) -177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) -177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) -177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) +177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) +177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) +177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) +177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) +177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) +177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) -177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) -177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) -177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) -177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) -177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) +177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) +177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) +177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) +177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) +177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) +177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) -177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) -177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) -177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) -177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) -177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) +177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) +177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) +177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) +177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) +177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) +177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) -177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) -177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) -177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) -177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) -177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) +177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) +177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) +177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) +177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) +185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) +185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) +185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) +185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) +185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) +185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) +185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) +185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) +185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) +185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) +185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) +185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) +185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) +185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) +185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) +185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) +185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) +185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) +185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) +185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) +185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) +185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) +185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) +185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) +185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) +185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) +185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) +185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) +185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf +177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) +177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) -177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) -177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) -177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) -177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) -177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) -177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) -177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) -177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) -177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) -177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) -177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) -177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) -177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) -177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) -177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) -177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) -177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) -177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) -177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) -177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) -177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) -177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) -177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) -177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) -177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) -177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) -177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) -177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) -177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) -177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) -177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) -177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) -177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) -177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) -177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) -177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) -177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) -177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) -177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) -177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) -177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) -177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) -177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) -177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) -177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) -177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) -177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) +177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) +177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) +177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) +177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) +177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) +177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) -177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) -177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) -177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) -177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) -177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) +177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) +177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) +177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) +177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) +177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) +177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) -177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) -177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) -177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) -177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) -177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) +177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) +177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) +177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) +177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) +177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) +177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) -177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) -177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) -177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) -177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) -177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) +177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) +177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) +177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) +177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) +177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) +177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) -177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) -177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) -177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) -177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) -177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) +177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) +177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) +177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) +177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) +177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) +177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) +177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) +177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) +177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) +177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) +177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) +177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) +177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf +206: ok 135 # molecule passed tests +206: ok 136 # molecule passed tests +206: ok 137 # molecule passed tests +206: ok 138 # molecule passed tests +206: ok 139 # molecule passed tests +206: ok 140 # molecule passed tests +206: ok 141 # molecule passed tests +206: ok 142 # molecule passed tests +206: ok 143 # molecule passed tests +206: ok 144 # molecule passed tests +206: ok 145 # molecule passed tests +206: ok 146 # molecule passed tests +206: ok 147 # molecule passed tests +206: ok 148 # molecule passed tests +206: ok 149 # molecule passed tests +206: ok 150 # molecule passed tests +206: ok 151 # molecule passed tests +206: ok 152 # molecule passed tests +206: ok 153 # molecule passed tests +206: ok 154 # molecule passed tests +206: ok 155 # molecule passed tests +206: ok 156 # molecule passed tests +206: ok 157 # molecule passed tests +206: ok 158 # molecule passed tests +206: ok 159 # molecule passed tests +206: ok 160 # molecule passed tests +206: ok 161 # molecule passed tests +206: ok 162 # molecule passed tests +206: ok 163 # molecule passed tests +206: ok 164 # molecule passed tests +206: ok 165 # molecule passed tests +206: ok 166 # molecule passed tests +206: ok 167 # molecule passed tests +206: ok 168 # molecule passed tests +206: ok 169 # molecule passed tests +206: ok 170 # molecule passed tests +206: ok 171 # molecule passed tests +206: ok 172 # molecule passed tests +206: ok 173 # molecule passed tests +206: ok 174 # molecule passed tests +206: ok 175 # molecule passed tests +206: ok 176 # molecule passed tests +206: ok 177 # molecule passed tests +206: ok 178 # molecule passed tests +206: ok 179 # molecule passed tests +206: ok 180 # molecule passed tests +206: ok 181 # molecule passed tests +206: ok 182 # molecule passed tests +206: ok 183 # molecule passed tests +206: ok 184 # molecule passed tests +206: ok 185 # molecule passed tests +206: ok 186 # molecule passed tests +206: ok 187 # molecule passed tests +206: ok 188 # molecule passed tests +206: ok 189 # molecule passed tests +206: ok 190 # molecule passed tests +206: ok 191 # molecule passed tests +206: ok 192 # molecule passed tests +206: ok 193 # molecule passed tests +206: ok 194 # molecule passed tests +206: ok 195 # molecule passed tests +206: ok 196 # molecule passed tests +206: ok 197 # molecule passed tests +206: ok 198 # molecule passed tests +206: ok 199 # molecule passed tests +206: ok 200 # molecule passed tests +206: ok 201 # molecule passed tests +206: ok 202 # molecule passed tests +206: ok 203 # molecule passed tests +206: ok 204 # molecule passed tests +206: ok 205 # molecule passed tests +206: ok 206 # molecule passed tests +206: ok 207 # molecule passed tests +206: ok 208 # molecule passed tests +206: ok 209 # molecule passed tests +206: ok 210 # molecule passed tests +206: ok 211 # molecule passed tests +206: ok 212 # molecule passed tests +206: ok 213 # molecule passed tests +206: ok 214 # molecule passed tests +206: ok 215 # molecule passed tests +206: ok 216 # molecule passed tests +206: ok 217 # molecule passed tests +206: ok 218 # molecule passed tests +206: ok 219 # molecule passed tests +206: ok 220 # molecule passed tests +206: ok 221 # molecule passed tests +206: ok 222 # molecule passed tests +206: ok 223 # molecule passed tests +206: ok 224 # molecule passed tests +206: ok 225 # molecule passed tests +206: ok 226 # molecule passed tests +206: ok 227 # molecule passed tests +206: ok 228 # molecule passed tests +206: ok 229 # molecule passed tests +206: ok 230 # molecule passed tests +206: ok 231 # molecule passed tests +206: ok 232 # molecule passed tests +206: ok 233 # molecule passed tests +206: ok 234 # molecule passed tests +206: ok 235 # molecule passed tests +206: ok 236 # molecule passed tests +206: ok 237 # molecule passed tests +206: ok 238 # molecule passed tests +206: ok 239 # molecule passed tests +206: ok 240 # molecule passed tests +206: ok 241 # molecule passed tests +206: ok 242 # molecule passed tests +206: ok 243 # molecule passed tests +206: ok 244 # molecule passed tests +206: ok 245 # molecule passed tests +206: ok 246 # molecule passed tests +206: ok 247 # molecule passed tests +206: ok 248 # molecule passed tests +206: ok 249 # molecule passed tests +206: ok 250 # molecule passed tests +206: ok 251 # molecule passed tests +206: ok 252 # molecule passed tests +206: ok 253 # molecule passed tests +206: ok 254 # molecule passed tests +206: ok 255 # molecule passed tests +206: ok 256 # molecule passed tests +206: ok 257 # molecule passed tests +206: ok 258 # molecule passed tests +206: ok 259 # molecule passed tests +206: ok 260 # molecule passed tests +206: ok 261 # molecule passed tests +206: ok 262 # molecule passed tests +206: ok 263 # molecule passed tests +206: ok 264 # molecule passed tests +206: ok 265 # molecule passed tests +206: ok 266 # molecule passed tests +206: ok 267 # molecule passed tests +206: ok 268 # molecule passed tests +206: ok 269 # molecule passed tests +206: ok 270 # molecule passed tests +206: ok 271 # molecule passed tests +206: ok 272 # molecule passed tests +206: 1..272 +177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) +177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) +177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) +177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) +177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) +177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) -177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) -177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) -177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) -177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) -177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) +177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) +177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) +177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) +177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) +177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) +177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) +177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) +177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) +177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) +177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) +177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) +177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) +177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) +177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) +177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) +177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) +177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) +177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) +177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) +177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) +177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) +177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) +177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) +177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) +177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) +177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) +177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) +177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) +177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) +177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) +177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) +177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) +177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) +177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) +177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf +196/229 Test #206: test_smartstest_1 ................ Passed 1.40 sec +test 212 + Start 212: inchiSamplesTechMan.sdf_Test + +212: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" +212: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +212: Environment variables: +212: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +212: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +212: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf +211: ============================== +211: *** Open Babel Warning in InChI code +211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); +185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) +185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) +185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) +185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) +185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) +185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) +185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) +185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) +185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) +185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) +185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) +185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) +185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) +185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) +185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) +185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) +185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) +185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) +185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) +185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) +185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) +185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) +185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) +185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) +185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) +185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) +185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) +185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) +185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) +185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) +185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) +185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) +177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) +177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) +177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) +177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) +177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) +177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) +177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) +177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) +177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) +177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) +177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) +177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) +177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) +177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) +177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) +177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) +177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) +177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) +177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) +177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) +177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) +177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) +177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) +177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) +177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) +177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) +177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) +177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) +177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) +177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) +177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) +177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) +177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) +177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) +177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) +177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) +177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) +177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) +177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) +177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) +177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) +177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) +177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) +177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf +185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) +185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) +185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) +185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) +185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) +185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) +185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) +185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) +185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) +185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) +185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) +185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) +185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) +185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) +185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) +185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) +185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) +185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) +185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) +185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) +185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) +185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) +185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) +185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) +185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) +178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) +178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) +178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) +178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) +178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) +178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) +178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) +178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) +178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) +178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) +178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) +178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) +178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) +178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) +178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) +178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) +178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) +178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) +178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) +178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) +178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) +178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) +178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) +178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) +178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) +178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) +178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) +178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) +178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf +177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) +177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) +177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) +177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) +177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) +177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) +177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) +177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) +177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) +177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) +177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) +177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) +177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) +177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) +177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) +177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) +177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) +177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) +177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) +177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) +177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) +177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) +177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) +177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) +177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) +177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) +177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) +177: ok 26 # gradients +177: ok 27 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) +177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) +177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf 185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) 185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) 185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) @@ -137474,6 +135616,107 @@ 185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) 185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) 185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf +177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) +177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) +177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) +177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) +177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) +177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) +177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) +177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) +177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) +177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) +177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) +177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) +177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) +177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) +177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) +177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) +177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) +177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) +177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) +177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) +177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) +177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) +177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) +177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) +177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) +177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) +177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) +177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) +177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) +177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) +177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) +177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) +177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) +177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) +177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) +177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) +177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) +177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) +177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) +177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) +177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf +177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) +177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) +177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) +177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) +177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) +177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) +177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) +177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) +177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) +177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) +177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) +177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) +177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) +177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) +177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) +177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) +177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) +177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) +177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) +177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) +177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) +177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) +177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) +177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) +177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) +177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) +177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) +177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) +177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) +177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) +177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) +177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) +177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) +177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) +177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) +177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) +177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) +177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) +177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) +177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -137518,6 +135761,118 @@ 185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) 185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) 185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf +177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) +177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) +177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) +177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) +177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) +177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) +177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) +177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) +177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) +177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) +177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) +177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) +177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) +177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) +177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) +177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) +177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) +177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) +177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) +177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) +177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) +177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) +177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) +177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) +177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) +177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) +177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) +177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) +177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) +177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) +177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) +177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) +177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) +177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) +177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) +177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) +177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) +177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) +177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) +177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) +177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) +177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) +177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) +177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) +177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) +177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) +177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) +177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) +177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) +177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) +177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) +177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) +177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) +177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) +177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) +177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) +177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) +177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) +177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) +177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) +177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) +177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) +177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) +177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) +177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) +177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) +177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) +177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) +177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) +177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) +177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) 185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) @@ -137563,16 +135918,104 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) 185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) -192/229 Test #205: test_ringtest_1 .................. Passed 0.96 sec -test 207 - Start 207: test_smartsparse_1 - -207: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" -207: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -207: Environment variables: -207: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -207: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -207: Test timeout computed to be: 1500 +178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) +178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) +178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) +178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) +178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) +178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) +178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) +178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) +178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) +178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) +178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) +178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) +178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) +178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) +178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) +178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) +178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) +178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) +178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) +178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) +178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) +178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) +178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) +178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) +178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) +178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) +178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) +178: ok 22 # gradients +178: ok 23 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) +178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf +177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) +177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) +177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) +177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) +177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) +177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) +177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) +177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) +177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) +177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) +177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) +177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) +177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) +177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) +177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) +177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) +177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) +177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) +177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) +177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) +177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) +177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) +177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) +177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) +177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) +177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) +177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) +177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf 185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) 185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -137618,17 +136061,15 @@ 185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) 185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy3_h33.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy5_h35.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uyi_k02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uym_k03.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzl_c94.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzt_ss3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzv_ss5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzw_ss4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v00_v15.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0i_ud1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0z_c41.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf 185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) @@ -137654,56 +136095,1286 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: ok 36 # gradients 185: 1..36 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v10_c61.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v11_c80.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v12_c39.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v13_c40.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v16_c47.sdf -177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) -177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) -177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) -177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) -177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) +177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) -177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) -177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) -177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) -177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) -177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) +177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) +177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) +177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) +177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) +177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) -177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) -177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) -177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) -177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) -177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) +177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) +177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) +177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) +177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) +177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) +177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) +177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) +177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) +177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) +177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) +177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) +177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) +177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) +177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) +177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) +177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) +177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) +177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) +177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) +177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) +177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) +177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) +177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) +177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) +177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) +177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) +177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) +177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) +177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) +177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) +177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) +177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) +177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) +177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) -177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) -177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) -177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) -177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) -177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf +178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) +178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) +178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) +178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) +178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) +178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) +178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) +178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) +178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) +178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) +178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) +178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) +178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) +178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) +178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) +178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) +178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) +178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) +178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) +178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) +178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) +178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) +178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) +178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) +178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) +178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) +178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) +178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) +178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) +178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) +178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) +178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) +178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf +178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) +178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) +178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) +178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) +178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) +178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) +178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) +178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) +178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) +178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) +178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) +178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) +178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) +178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) +178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) +178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) +178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) +178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) +178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) +178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) +178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) +178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) +178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) +178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) +178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) +178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) +178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) +178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) +178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) +178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) +178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) +178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) +178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) +178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) +178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) +178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) +178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf +197/229 Test #185: test_ffuff_1 ..................... Passed 6.03 sec +test 213 + Start 213: inchiSteffen_PubChem.smi_Test + +213: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" +213: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +213: Environment variables: +213: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data +213: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: +213: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf +177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) +177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) +177: ok 28 # gradients +177: ok 29 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) +177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) +177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) +177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) -177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) -177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) -177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) -177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) +177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) +177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) +177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) +177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) +177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) +177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) -177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) -177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) -177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) -177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) -177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) +177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) +177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) +177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) +177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) +177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) +177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) +177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) +177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) +177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) +177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) +177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) +177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) +177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) -177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) -177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) -177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) +177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) +177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) +177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) +177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) +177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) +177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) +177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) +177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) +177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) +177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) +177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) +177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) +177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) +177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) +177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) +177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) +177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) +177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) +177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) +177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) +177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) +177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) +177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) +177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) +177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) +177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) +177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) +177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) +177: vdw 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(-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) +177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) +177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) +177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) +177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) +177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) +177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) +177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) +177: electro ( 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1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) +178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) +178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) +178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) +178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) +178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) +178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) +178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) +178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf +177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) +177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) +177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) +177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) +177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) +177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) +177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) +177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) +177: ok 30 # gradients +177: ok 31 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) +177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) +177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) +177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) +177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) +177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) +177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) +177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) +177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) +177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) +177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) +177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) +177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) +177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) +177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) +177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) +177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) +177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) +177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) +177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) +177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) +177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) +177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) +177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) +177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) +177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) +177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) +177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) +177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) +177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) +177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) +177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) +177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) +177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) +177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) +177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) +177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) +177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) +177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) +177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) +177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) +177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) +177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) +177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) +177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) +177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) +177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) +177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) +177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) +177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) +177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) +177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) +177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table04 :Salt was disconnected; +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf +177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) +177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) +177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) +177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) +177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) +177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) +177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) +177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) +177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) +177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) +177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) +177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) +177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) +177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) +177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) +177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) +177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) +177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) +177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) +177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) +177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) +177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) +177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) +177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) +177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) +177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) +177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) +177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) +177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) +177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf +211: ============================== +211: *** Open Babel Warning in InChI code +211: cancel_charges :Charges neutralized +211: ============================== +211: *** Open Babel Warning in InChI code +211: cuneane :Ambiguous stereo: center(s) +178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) +178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) +178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) +178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) +178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) +178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) +178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) +178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) +178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) +178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) +178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) +178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) +178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) +178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) +178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) +178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) +178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) +178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) +178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) +178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) +178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) +178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) +178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) +178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) +178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) +178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) +178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) +178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) +178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) +178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) +178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) +178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) +178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) +178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) +178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) +178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) +178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) +178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table09 :Ambiguous stereo: center(s); +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table10 :Ambiguous stereo: center(s) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf +177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) +177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) +177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) +177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) +177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) +177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) +177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) +177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) +177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) +177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) +177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) +177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) +177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) +177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) +177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) +177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) +177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) +177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) +177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) +177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) +177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) +177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) +177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) +177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) +177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) +177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) +177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) +177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) +177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) +177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) +177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) +177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) +177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) +212: 1..44 +212: # molecules converted +212: ok 1 # InChI matched expected +212: ok 2 # InChI matched expected +212: ok 3 # InChI matched expected +212: ok 4 # InChI matched expected +212: ok 5 # InChI matched expected +212: ok 6 # InChI matched expected +212: ok 7 # InChI matched expected +212: ok 8 # InChI matched expected +212: ok 9 # InChI matched expected +212: ok 10 # InChI matched expected +212: ok 11 # InChI matched expected +212: ok 12 # InChI matched expected +212: ok 13 # InChI matched expected +212: ok 14 # InChI matched expected +212: ok 15 # InChI matched expected +212: ok 16 # InChI matched expected +212: ok 17 # InChI matched expected +212: ok 18 # InChI matched expected +212: ok 19 # InChI matched expected +212: ok 20 # InChI matched expected +212: ok 21 # InChI matched expected +212: ok 22 # InChI matched expected +212: ok 23 # InChI matched expected +212: ok 24 # InChI matched expected +212: ok 25 # InChI matched expected +212: ok 26 # ignored empty InChI +212: ok 27 # InChI matched expected +212: ok 28 # InChI matched expected +212: ok 29 # ignored empty InChI +212: ok 30 # InChI matched expected +212: ok 31 # ignored empty InChI +212: ok 32 # InChI matched expected +212: ok 33 # InChI matched expected +212: ok 34 # ignored empty InChI +212: ok 35 # InChI matched expected +212: ok 36 # InChI matched expected +212: ok 37 # InChI matched expected +212: ok 38 # InChI matched expected +212: ok 39 # ignored empty InChI +212: ok 40 # InChI matched expected +212: ok 41 # InChI matched expected +212: ok 42 # ignored empty InChI +212: ok 43 # ignored empty InChI +212: ok 44 # ignored empty InChI +212: 36 molecules compared +212: # 8 # empty molecules skipped +212: 0 failures +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf +177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) +177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) +177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) +177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) +177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) +177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) +177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) +177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) +177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) +177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) +177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) +177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) +177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) +177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) +177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) +177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) +177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) +177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) +177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) +177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) +177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) +177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) +177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) +177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) +177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) +177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) +177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) +177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) +177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) +177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) +177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) +177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) +178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) +178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) +178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) +178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) +178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) +178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) +178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) +178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) +178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) +178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) +178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) +178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) +178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) +178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) +178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) +178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) +178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) +178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) +178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 24 # gradients +178: ok 25 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) +178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) +178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) +178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) +178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) +178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) +178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) +178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) +178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) +178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) +178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) +178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) +178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) +198/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.86 sec +test 214 + Start 214: pytest_babel + +214: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" +214: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +214: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf +211: ============================== +211: *** Open Babel Warning in InChI code +211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) +211: 1..41 +211: # molecules converted +211: ok 1 # InChI matched expected +211: ok 2 # InChI matched expected +211: ok 3 # InChI matched expected +211: ok 4 # InChI matched expected +211: ok 5 # InChI matched expected +211: ok 6 # InChI matched expected +211: ok 7 # InChI matched expected +211: ok 8 # InChI matched expected +211: ok 9 # InChI matched expected +211: ok 10 # ignored empty InChI +211: ok 11 # ignored empty InChI +211: ok 12 # ignored empty InChI +211: ok 13 # InChI matched expected +211: ok 14 # InChI matched expected +211: ok 15 # InChI matched expected +211: ok 16 # InChI matched expected +211: ok 17 # InChI matched expected +211: ok 18 # InChI matched expected +211: ok 19 # InChI matched expected +211: ok 20 # InChI matched expected +211: ok 21 # InChI matched expected +211: ok 22 # InChI matched expected +211: ok 23 # InChI matched expected +211: ok 24 # InChI matched expected +211: ok 25 # InChI matched expected +211: ok 26 # InChI matched expected +211: ok 27 # ignored empty InChI +211: ok 28 # ignored empty InChI +211: ok 29 # InChI matched expected +211: ok 30 # InChI matched expected +211: ok 31 # InChI matched expected +211: ok 32 # InChI matched expected +211: ok 33 # InChI matched expected +211: ok 34 # InChI matched expected +211: ok 35 # InChI matched expected +211: ok 36 # InChI matched expected +211: ok 37 # InChI matched expected +211: ok 38 # InChI matched expected +211: ok 39 # InChI matched expected +211: ok 40 # InChI matched expected +211: ok 41 # InChI matched expected +211: 36 molecules compared +211: # 5 # empty molecules skipped +211: 0 failures +178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) +178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) +178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) +178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) +178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) +178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) +178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) +178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) +178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) +178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) +178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) +178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) +178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) +178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) +178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) +178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) +178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) +178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) +178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) +178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) +178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) +178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) +178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) +178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) +178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) +178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) +178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) +178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) +178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) +178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) +178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) +177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) +177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) +177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) +177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) +177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) +177: ok 32 # gradients +177: ok 33 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) +177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) +177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) +177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) +177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) +177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) +177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) +177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) +177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) +177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) +177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) +177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) +177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) +177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) +177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) +177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) +177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) +177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) +177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) +177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) +177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) +177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) +177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) +177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) +177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) +177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) +177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) +177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) +177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf +199/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.37 sec +test 215 + Start 215: pytest_sym + +215: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" +215: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +215: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf +177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) +177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) +177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) +177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) +177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) +177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) +177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) +177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) +177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) +177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) +177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) +177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) +177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) +177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) +177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) +177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) +177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) +177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) +177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) +177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) +177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) +177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) +177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) +177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) +177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) +177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) +177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) +177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) +177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) +177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) +177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) +177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) +177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) +177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) +177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) +177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) +177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) +177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) +177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) +177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) +177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) +177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) +177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) +177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) +177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) +177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) +177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) +177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) +177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) +177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) +177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) +177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) +177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) +177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) +177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) +177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) +177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) +177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) +177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) +177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) +177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) +177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) +177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) +177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) +177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) +177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) +177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) +177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) +177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) +177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) +177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) +177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) +177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) +177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) +177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) +177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) +177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) +177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) +177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) +178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) +178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) +178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) +178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) +178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) +178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) +178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) +178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) +178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) +178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) +178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) +178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) +178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) +178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) +178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) +178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) +178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) +178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) +178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) +178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) +178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) +178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) +178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) +178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) +178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) +178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) +178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) +178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) +178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) +178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) +178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf +213: ============================== +213: *** Open Babel Warning in InChI code +213: #6 :Accepted unusual valence(s): C(3); +213: ============================== +213: *** Open Babel Warning in InChI code +213: #8 :Salt was disconnected; +177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) +177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) +177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) +177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) +177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) +177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) +177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) +177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) +177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) +177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) +177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) +177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) +177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) +177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) +177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) +177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) +177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) +177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) +177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) +177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) +177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) +177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) +177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) +177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) +177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) +177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) +177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) +177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) +177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) +177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) +177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) +177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) 178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) 178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) 178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) @@ -137748,506 +137419,80 @@ 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) -193/229 Test #185: test_ffuff_1 ..................... Passed 8.76 sec -test 208 - Start 208: test_smilesmatch_1 - -208: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" -208: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -208: Environment variables: -208: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -208: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -208: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2a_13p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2q_nvg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2v_v12.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2z_cdm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3e_nnd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3h_i25.sdf -206: # Testing SMARTS... -206: ok 1 # molecule passed tests -206: ok 2 # molecule passed tests -206: ok 3 # molecule passed tests -206: ok 4 # molecule passed tests -206: ok 5 # molecule passed tests -206: ok 6 # molecule passed tests -206: ok 7 # molecule passed tests -206: ok 8 # molecule passed tests -206: ok 9 # molecule passed tests -206: ok 10 # molecule passed tests -206: ok 11 # molecule passed tests -206: ok 12 # molecule passed tests -206: ok 13 # molecule passed tests -206: ok 14 # molecule passed tests -206: ok 15 # molecule passed tests -206: ok 16 # molecule passed tests -206: ok 17 # molecule passed tests -206: ok 18 # molecule passed tests -206: ok 19 # molecule passed tests -206: ok 20 # molecule passed tests -206: ok 21 # molecule passed tests -206: ok 22 # molecule passed tests -206: ok 23 # molecule passed tests -206: ok 24 # molecule passed tests -206: ok 25 # molecule passed tests -206: ok 26 # molecule passed tests -206: ok 27 # molecule passed tests -206: ok 28 # molecule passed tests -206: ok 29 # molecule passed tests -206: ok 30 # molecule passed tests -206: ok 31 # molecule passed tests -206: ok 32 # molecule passed tests -206: ok 33 # molecule passed tests -206: ok 34 # molecule passed tests -206: ok 35 # molecule passed tests -206: ok 36 # molecule passed tests -206: ok 37 # molecule passed tests -206: ok 38 # molecule passed tests -206: ok 39 # molecule passed tests -206: ok 40 # molecule passed tests -206: ok 41 # molecule passed tests -206: ok 42 # molecule passed tests -206: ok 43 # molecule passed tests -206: ok 44 # molecule passed tests -206: ok 45 # molecule passed tests -206: ok 46 # molecule passed tests -206: ok 47 # molecule passed tests -206: ok 48 # molecule passed tests -206: ok 49 # molecule passed tests -206: ok 50 # molecule passed tests -206: ok 51 # molecule passed tests -206: ok 52 # molecule passed tests -206: ok 53 # molecule passed tests -206: ok 54 # molecule passed tests -206: ok 55 # molecule passed tests -206: ok 56 # molecule passed tests -206: ok 57 # molecule passed tests -206: ok 58 # molecule passed tests -206: ok 59 # molecule passed tests -206: ok 60 # molecule passed tests -206: ok 61 # molecule passed tests -206: ok 62 # molecule passed tests -206: ok 63 # molecule passed tests -206: ok 64 # molecule passed tests -206: ok 65 # molecule passed tests -206: ok 66 # molecule passed tests -206: ok 67 # molecule passed tests -206: ok 68 # molecule passed tests -206: ok 69 # molecule passed tests -206: ok 70 # molecule passed tests -206: ok 71 # molecule passed tests -206: ok 72 # molecule passed tests -206: ok 73 # molecule passed tests -206: ok 74 # molecule passed tests -206: ok 75 # molecule passed tests -206: ok 76 # molecule passed tests -206: ok 77 # molecule passed tests -206: ok 78 # molecule passed tests -206: ok 79 # molecule passed tests -206: ok 80 # molecule passed tests -206: ok 81 # molecule passed tests -206: ok 82 # molecule passed tests -206: ok 83 # molecule passed tests -206: ok 84 # molecule passed tests -206: ok 85 # molecule passed tests -206: ok 86 # molecule passed tests -206: ok 87 # molecule passed tests -206: ok 88 # molecule passed tests -206: ok 89 # molecule passed tests -206: ok 90 # molecule passed tests -206: ok 91 # molecule passed tests -206: ok 92 # molecule passed tests -206: ok 93 # molecule passed tests -206: ok 94 # molecule passed tests -206: ok 95 # molecule passed tests -206: ok 96 # molecule passed tests -206: ok 97 # molecule passed tests -206: ok 98 # molecule passed tests -206: ok 99 # molecule passed tests -206: ok 100 # molecule passed tests -206: ok 101 # molecule passed tests -206: ok 102 # molecule passed tests -206: ok 103 # molecule passed tests -206: ok 104 # molecule passed tests -206: ok 105 # molecule passed tests -206: ok 106 # molecule passed tests -206: ok 107 # molecule passed tests -206: ok 108 # molecule passed tests -206: ok 109 # molecule passed tests -206: ok 110 # molecule passed tests -206: ok 111 # molecule passed tests -206: ok 112 # molecule passed tests -206: ok 113 # molecule passed tests -206: ok 114 # molecule passed tests -206: ok 115 # molecule passed tests -206: ok 116 # molecule passed tests -206: ok 117 # molecule passed tests -206: ok 118 # molecule passed tests -206: ok 119 # molecule passed tests -206: ok 120 # molecule passed tests -206: ok 121 # molecule passed tests -206: ok 122 # molecule passed tests -206: ok 123 # molecule passed tests -206: ok 124 # molecule passed tests -206: ok 125 # molecule passed tests -206: ok 126 # molecule passed tests -206: ok 127 # molecule passed tests -206: ok 128 # molecule passed tests -206: ok 129 # molecule passed tests -206: ok 130 # molecule passed tests -206: ok 131 # molecule passed tests -206: ok 132 # molecule passed tests -206: ok 133 # molecule passed tests -206: ok 134 # molecule passed tests -207: # Testing SMARTS Parsing... -207: ok 1 -207: ok 2 -207: ok 3 -207: ok 4 -207: ok 5 -207: ok 6 -207: ok 7 -207: ok 8 -207: ok 9 -207: ok 10 -207: ok 11 -207: ok 12 -207: ok 13 -207: ok 14 -207: ok 15 -207: ok 16 -207: ok 17 -207: ok 18 -207: ok 19 -207: ok 20 -207: ok 21 -207: ok 22 -207: ok 23 -207: ok 24 -207: ok 25 -207: ok 26 -207: ok 27 -207: ok 28 -207: ok 29 -207: ok 30 -207: ok 31 -207: ok 32 -207: ok 33 -207: ok 34 -207: ok 35 -207: ok 36 -207: ok 37 -207: ok 38 -207: ok 39 -207: ok 40 -207: ok 41 -207: ok 42 -207: ok 43 -207: ok 44 -207: ok 45 -207: ok 46 -207: ok 47 -207: ok 48 -207: ok 49 -207: ok 50 -207: ok 51 -207: ok 52 -207: ok 53 -207: ok 54 -207: ok 55 -207: ok 56 -207: ok 57 -207: ok 58 -207: ok 59 -207: ok 60 -207: ok 61 -207: ok 62 -207: ok 63 -207: ok 64 -207: ok 65 -207: ok 66 -207: ok 67 -207: ok 68 -207: ok 69 -207: ok 70 -207: ok 71 -207: ok 72 -207: ok 73 -207: ok 74 -207: ok 75 -207: ok 76 -207: ok 77 -207: ok 78 -207: ok 79 -207: ok 80 -207: ok 81 -207: ok 82 -207: ok 83 -207: ok 84 -207: ok 85 -207: ok 86 -207: ok 87 -207: ok 88 -207: ok 89 -207: ok 90 -207: ok 91 -207: ok 92 -207: ok 93 -207: ok 94 -207: ok 95 -207: ok 96 -207: ok 97 -207: ok 98 -207: ok 99 -207: ok 100 -207: ok 101 -207: ok 102 -207: ok 103 -207: ok 104 -207: ok 105 -207: ok 106 -207: ok 107 -207: ok 108 -207: ok 109 -207: ok 110 -207: ok 111 -207: ok 112 -207: ok 113 -207: ok 114 -207: ok 115 -207: ok 116 -207: ok 117 -207: ok 118 -207: ok 119 -207: ok 120 -207: ok 121 -207: ok 122 -207: ok 123 -207: ok 124 -207: ok 125 -207: ok 126 -207: ok 127 -207: ok 128 -207: ok 129 -207: ok 130 -207: ok 131 -207: ok 132 -207: ok 133 -207: ok 134 -207: ok 135 -207: ok 136 -207: ok 137 -207: ok 138 -207: ok 139 -207: ok 140 -207: ok 141 -207: ok 142 -207: ok 143 -207: ok 144 -207: ok 145 -207: ok 146 -207: ok 147 -207: ok 148 -207: ok 149 -207: ok 150 -207: ok 151 -207: ok 152 -207: ok 153 -207: ok 154 -207: ok 155 -207: ok 156 -207: ok 157 -207: ok 158 -207: ok 159 -207: ok 160 -207: ok 161 -207: ok 162 -207: ok 163 -207: ok 164 -207: ok 165 -207: ok 166 -207: ok 167 -207: ok 168 -207: ok 169 -207: ok 170 -207: ok 171 -207: ok 172 -207: ok 173 -207: ok 174 -207: ok 175 -207: ok 176 -207: ok 177 -207: ok 178 -207: ok 179 -207: ok 180 -207: ok 181 -207: ok 182 -207: ok 183 -207: ok 184 -207: ok 185 -207: ok 186 -207: ok 187 -207: ok 188 -207: ok 189 -207: ok 190 -207: ok 191 -207: ok 192 -207: ok 193 -207: ok 194 -207: ok 195 -207: ok 196 -207: ok 197 -207: ok 198 -207: ok 199 -207: ok 200 -207: ok 201 -207: ok 202 -207: ok 203 -207: ok 204 -207: ok 205 -207: ok 206 -207: ok 207 -207: ok 208 -207: ok 209 -207: ok 210 -207: ok 211 -207: ok 212 -207: ok 213 -207: ok 214 -207: ok 215 -207: ok 216 -207: ok 217 -207: ok 218 -207: ok 219 -207: ok 220 -207: ok 221 -207: ok 222 -207: ok 223 -207: ok 224 -207: ok 225 -207: ok 226 -207: ok 227 -207: ok 228 -207: 1..228 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3i_xx6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3o_i26.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3r_xx7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v42_nds.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5x_v5x.sdf -194/229 Test #207: test_smartsparse_1 ............... Passed 0.16 sec -test 209 - Start 209: test_unitcell_1 - -209: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" -209: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -209: Environment variables: -209: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -209: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -209: Test timeout computed to be: 1500 +214: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) 178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) 178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) -178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) -178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) -178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) -178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) -178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) -178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) -178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) -178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) -178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) -178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) -178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) -178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) -178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) -178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) -178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) -178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) -178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) -178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) -178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) -178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) -178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) -178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) -178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) -178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) -178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) -178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) -178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) -178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) -178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) -178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) -178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) -178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) -178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) -178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) -178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5z_sag.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v77_pay.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7m_dte.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7v_5fd.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v91_s55.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v9c_mre.sdf -208: -177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) -177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) -177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) -177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) -177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) -177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) -177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) -177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) -177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) -177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) -177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) -177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) -177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) -177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) -177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) -177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) -177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) -177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) -177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) -177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) -177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) -177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) -177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) -177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) -177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) -177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) -177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) -177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) -177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) -177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vag_v25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vaq_vaw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2var_kdf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vau_v20.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vba_p4t.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbb_vaz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbd_v10.sdf +178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) +178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) +178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) +178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) +178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) +178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) +178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) +178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) +178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) +178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) +178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) +178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) +178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) +178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) +178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) +178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) +178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) +178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) +178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) +178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) +178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) +178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) +178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) +178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) +178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) +178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) +178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) +178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) +178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) +178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) +178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) +178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) +178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) +178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) +178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) @@ -138297,111 +137542,66 @@ 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbp_vb1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vc2_180.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vce_tc7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcg_s17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vci_2gj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcj_2eq.sdf -209: # Testing unit cell transformations ... -209: 1..12 -209: ok 1 # a distance -209: ok 2 # b distance -209: ok 3 # c distance -209: ok 4 # alpha angle -209: ok 5 # beta angle -209: ok 6 # gamma angle -209: ok 7 # a distance -209: ok 8 # b distance -209: ok 9 # c distance -209: ok 10 # a angle -209: ok 11 # beta angle -209: ok 12 # gamma angle -209: # Testing unit cell coordinate functions ... -209: 13..24 -209: ok 13 # wrapped cartesian x -209: ok 14 # wrapped cartesian y -209: ok 15 # wrapped cartesian z -209: ok 16 # wrapped fractional x -209: ok 17 # wrapped fractional y -209: ok 18 # wrapped fractional z -209: ok 19 # cart2frac x -209: ok 20 # cart2frac y -209: ok 21 # cart2frac z -209: ok 22 # frac2cart x -209: ok 23 # frac2cart y -209: ok 24 # frac2cart z -209: # cell volume 45.64 -209: # lattice type 2 -209: # cell volume 45.64 -209: # lattice type 2 -195/229 Test #209: test_unitcell_1 .................. Passed 0.12 sec -test 210 - Start 210: test_cmlreadfile_1 - -210: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" -210: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -210: Environment variables: -210: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -210: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -210: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcm_m11.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcq_d25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcw_zza.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcx_d26.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcz_vc3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd0_d27.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd1_d28.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd4_p21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd5_bi8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vdm_agg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ve1_w2x.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veg_pmm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vek_asf.sdf -177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) -177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) -177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) -177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) -177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) -177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) +215: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3p_16c.sdf +177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) +177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) +177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) +177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) -177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) -177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) -177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) -177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) -177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) +177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) +177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) +177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) +177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) +177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) -177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) -177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) -177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) -177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) +177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) +177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) +177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) +177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) +177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) -177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) -177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) -177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) -177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) -177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) +177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) +177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) +177: ok 34 # gradients +177: ok 35 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) +177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) +177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) +177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) -177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) -177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) -177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) -177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) -177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) +177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) +177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) +177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) +177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) +177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) +177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) -177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) -177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) -177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) -177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) +177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) +177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) +177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) +177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) +177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) +177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) -177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) +177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) +213: ============================== +213: *** Open Babel Warning in InChI code +213: #30 :Salt was disconnected; 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) @@ -138447,23 +137647,53 @@ 178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) 178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) 178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veu_iz1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vev_iz2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vew_iz3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vex_iz4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vey_iz5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf3_gvs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf5_glp.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vft_sor.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg2_dpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg5_nnc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg6_nnb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg7_nni.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgc_v35.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgk_rez.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgo_ad5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgp_ad6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh0_gsi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3q_18c.sdf +213: 1..34 +213: # molecules converted +213: ok 1 # InChI matched expected +213: ok 2 # InChI matched expected +213: ok 3 # InChI matched expected +213: ok 4 # InChI matched expected +213: ok 5 # InChI matched expected +213: ok 6 # InChI matched expected +213: ok 7 # InChI matched expected +213: ok 8 # InChI matched expected +213: ok 9 # InChI matched expected +213: ok 10 # InChI matched expected +213: ok 11 # InChI matched expected +213: ok 12 # InChI matched expected +213: ok 13 # InChI matched expected +213: ok 14 # InChI matched expected +213: ok 15 # InChI matched expected +213: ok 16 # InChI matched expected +213: ok 17 # InChI matched expected +213: ok 18 # InChI matched expected +213: ok 19 # InChI matched expected +213: ok 20 # InChI matched expected +213: ok 21 # InChI matched expected +213: ok 22 # InChI matched expected +213: ok 23 # InChI matched expected +213: ok 24 # InChI matched expected +213: ok 25 # InChI matched expected +213: ok 26 # InChI matched expected +213: ok 27 # InChI matched expected +213: ok 28 # InChI matched expected +213: ok 29 # InChI matched expected +213: ok 30 # InChI matched expected +213: ok 31 # InChI matched expected +213: ok 32 # InChI matched expected +213: ok 33 # InChI matched expected +213: ok 34 # InChI matched expected +213: 34 molecules compared +213: # 0 # empty molecules skipped +213: 0 failures +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf 178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) @@ -138508,63 +137738,68 @@ 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) -177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) -177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) -177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf +200/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.72 sec +test 216 + Start 216: pytest_smartssym + +216: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" +216: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +216: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf +177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) +177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) +177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) +177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) +177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) -177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) -177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) -177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) -177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) -177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) +177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) +177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) +177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) +177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) +177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) +177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) -177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) -177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) -177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) -177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) -177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) +177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) +177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) +177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) +177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) +177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) +177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) -177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) -177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) -177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) -177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) -177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) -177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) -177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) -177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) -177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) -177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) -177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) -177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) -177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) -177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) -177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) -177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) -177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) -177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) -177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) -177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) -177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) -177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) -177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) -177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) -177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh6_gsv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi0_vam.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi5_y19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vin_505.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vio_l1o.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vip_l1r.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viq_d55.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viv_vg2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viw_d56.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vj8_ha2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkf_cf2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkg_cf4.sdf +177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) +177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) +177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) +177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) +177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) +177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) +177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) +177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) +177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) +177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) +177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) +177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) +177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) +177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) +177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) +177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) +177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) +177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) @@ -138609,70 +137844,18 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vku_dbe.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vle_dzn.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vlh_pm9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vn0_tdz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnp_ded.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnt_qgg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnw_m01.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vny_m02.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo0_m03.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo3_m04.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo6_m05.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpn_4cs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpo_6cs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpp_geo.sdf -177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) -177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) -177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) -177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) -177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) -177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) -177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) -177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) -177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) -177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) -177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) -177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) -177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) -177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) -177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) -177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) -177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) -177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) -177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) -177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) -177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) -177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) -177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) -177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) -177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) -177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) -177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) -177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpr_tdc.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vq5_hba.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqo_tfg.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqv_ha3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrj_ncw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eg7_otd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei1_d1n.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei3_bpy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei6_d92.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2el9_hss.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2erz_hfs.sdf 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) @@ -138718,313 +137901,63 @@ 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrx_447.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vsu_v55.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vtd_lkm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vte_ik4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu1_opi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu2_pn5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vuk_p83.sdf -206: ok 135 # molecule passed tests -206: ok 136 # molecule passed tests -206: ok 137 # molecule passed tests -206: ok 138 # molecule passed tests -206: ok 139 # molecule passed tests -206: ok 140 # molecule passed tests -206: ok 141 # molecule passed tests -206: ok 142 # molecule passed tests -206: ok 143 # molecule passed tests -206: ok 144 # molecule passed tests -206: ok 145 # molecule passed tests -206: ok 146 # molecule passed tests -206: ok 147 # molecule passed tests -206: ok 148 # molecule passed tests -206: ok 149 # molecule passed tests -206: ok 150 # molecule passed tests -206: ok 151 # molecule passed tests -206: ok 152 # molecule passed tests -206: ok 153 # molecule passed tests -206: ok 154 # molecule passed tests -206: ok 155 # molecule passed tests -206: ok 156 # molecule passed tests -206: ok 157 # molecule passed tests -206: ok 158 # molecule passed tests -206: ok 159 # molecule passed tests -206: ok 160 # molecule passed tests -206: ok 161 # molecule passed tests -206: ok 162 # molecule passed tests -206: ok 163 # molecule passed tests -206: ok 164 # molecule passed tests -206: ok 165 # molecule passed tests -206: ok 166 # molecule passed tests -206: ok 167 # molecule passed tests -206: ok 168 # molecule passed tests -206: ok 169 # molecule passed tests -206: ok 170 # molecule passed tests -206: ok 171 # molecule passed tests -206: ok 172 # molecule passed tests -206: ok 173 # molecule passed tests -206: ok 174 # molecule passed tests -206: ok 175 # molecule passed tests -206: ok 176 # molecule passed tests -206: ok 177 # molecule passed tests -206: ok 178 # molecule passed tests -206: ok 179 # molecule passed tests -206: ok 180 # molecule passed tests -206: ok 181 # molecule passed tests -206: ok 182 # molecule passed tests -206: ok 183 # molecule passed tests -206: ok 184 # molecule passed tests -206: ok 185 # molecule passed tests -206: ok 186 # molecule passed tests -206: ok 187 # molecule passed tests -206: ok 188 # molecule passed tests -206: ok 189 # molecule passed tests -206: ok 190 # molecule passed tests -206: ok 191 # molecule passed tests -206: ok 192 # molecule passed tests -206: ok 193 # molecule passed tests -206: ok 194 # molecule passed tests -206: ok 195 # molecule passed tests -206: ok 196 # molecule passed tests -206: ok 197 # molecule passed tests -206: ok 198 # molecule passed tests -206: ok 199 # molecule passed tests -206: ok 200 # molecule passed tests -206: ok 201 # molecule passed tests -206: ok 202 # molecule passed tests -206: ok 203 # molecule passed tests -206: ok 204 # molecule passed tests -206: ok 205 # molecule passed tests -206: ok 206 # molecule passed tests -206: ok 207 # molecule passed tests -206: ok 208 # molecule passed tests -206: ok 209 # molecule passed tests -206: ok 210 # molecule passed tests -206: ok 211 # molecule passed tests -206: ok 212 # molecule passed tests -206: ok 213 # molecule passed tests -206: ok 214 # molecule passed tests -206: ok 215 # molecule passed tests -206: ok 216 # molecule passed tests -206: ok 217 # molecule passed tests -206: ok 218 # molecule passed tests -206: ok 219 # molecule passed tests -206: ok 220 # molecule passed tests -206: ok 221 # molecule passed tests -206: ok 222 # molecule passed tests -206: ok 223 # molecule passed tests -206: ok 224 # molecule passed tests -206: ok 225 # molecule passed tests -206: ok 226 # molecule passed tests -206: ok 227 # molecule passed tests -206: ok 228 # molecule passed tests -206: ok 229 # molecule passed tests -206: ok 230 # molecule passed tests -206: ok 231 # molecule passed tests -206: ok 232 # molecule passed tests -206: ok 233 # molecule passed tests -206: ok 234 # molecule passed tests -206: ok 235 # molecule passed tests -206: ok 236 # molecule passed tests -206: ok 237 # molecule passed tests -206: ok 238 # molecule passed tests -206: ok 239 # molecule passed tests -206: ok 240 # molecule passed tests -206: ok 241 # molecule passed tests -206: ok 242 # molecule passed tests -206: ok 243 # molecule passed tests -206: ok 244 # molecule passed tests -206: ok 245 # molecule passed tests -206: ok 246 # molecule passed tests -206: ok 247 # molecule passed tests -206: ok 248 # molecule passed tests -206: ok 249 # molecule passed tests -206: ok 250 # molecule passed tests -206: ok 251 # molecule passed tests -206: ok 252 # molecule passed tests -206: ok 253 # molecule passed tests -206: ok 254 # molecule passed tests -206: ok 255 # molecule passed tests -206: ok 256 # molecule passed tests -206: ok 257 # molecule passed tests -206: ok 258 # molecule passed tests -206: ok 259 # molecule passed tests -206: ok 260 # molecule passed tests -206: ok 261 # molecule passed tests -206: ok 262 # molecule passed tests -206: ok 263 # molecule passed tests -206: ok 264 # molecule passed tests -206: ok 265 # molecule passed tests -206: ok 266 # molecule passed tests -206: ok 267 # molecule passed tests -206: ok 268 # molecule passed tests -206: ok 269 # molecule passed tests -206: ok 270 # molecule passed tests -206: ok 271 # molecule passed tests -206: ok 272 # molecule passed tests -206: 1..272 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vur_yx1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vv9_im9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvc_lzf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvn_nht.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvo_a6p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvp_r52.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvq_r10.sdf -208: # Testing SMILES self-matching using SMARTS... -208: ok 1 # SMARTS matched the SMILES molecule -208: ok 2 # SMARTS matched the SMILES molecule -208: ok 3 # SMARTS matched the SMILES molecule -208: ok 4 # SMARTS matched the SMILES molecule -208: ok 5 # SMARTS matched the SMILES molecule -208: ok 6 # SMARTS matched the SMILES molecule -208: ok 7 # SMARTS matched the SMILES molecule -208: ok 8 # SMARTS matched the SMILES molecule -208: ok 9 # SMARTS matched the SMILES molecule -208: ok 10 # SMARTS matched the SMILES molecule -208: ok 11 # SMARTS matched the SMILES molecule -208: ok 12 # SMARTS matched the SMILES molecule -208: ok 13 # SMARTS matched the SMILES molecule -208: ok 14 # SMARTS matched the SMILES molecule -208: ok 15 # SMARTS matched the SMILES molecule -208: ok 16 # SMARTS matched the SMILES molecule -208: ok 17 # SMARTS matched the SMILES molecule -208: ok 18 # SMARTS matched the SMILES molecule -208: ok 19 # SMARTS matched the SMILES molecule -208: ok 20 # SMARTS matched the SMILES molecule -208: ok 21 # SMARTS matched the SMILES molecule -208: ok 22 # SMARTS matched the SMILES molecule -208: ok 23 # SMARTS matched the SMILES molecule -208: ok 24 # SMARTS matched the SMILES molecule -208: ok 25 # SMARTS matched the SMILES molecule -208: ok 26 # SMARTS matched the SMILES molecule -208: ok 27 # SMARTS matched the SMILES molecule -208: ok 28 # SMARTS matched the SMILES molecule -208: ok 29 # SMARTS matched the SMILES molecule -208: ok 30 # SMARTS matched the SMILES molecule -208: ok 31 # SMARTS matched the SMILES molecule -208: ok 32 # SMARTS matched the SMILES molecule -208: ok 33 # SMARTS matched the SMILES molecule -208: ok 34 # SMARTS matched the SMILES molecule -208: ok 35 # SMARTS matched the SMILES molecule -208: ok 36 # SMARTS matched the SMILES molecule -208: ok 37 # SMARTS matched the SMILES molecule -208: ok 38 # SMARTS matched the SMILES molecule -208: ok 39 # SMARTS matched the SMILES molecule -208: ok 40 # SMARTS matched the SMILES molecule -208: ok 41 # SMARTS matched the SMILES molecule -208: ok 42 # SMARTS matched the SMILES molecule -208: ok 43 # SMARTS matched the SMILES molecule -208: ok 44 # SMARTS matched the SMILES molecule -208: ok 45 # SMARTS matched the SMILES molecule -208: ok 46 # SMARTS matched the SMILES molecule -208: ok 47 # SMARTS matched the SMILES molecule -208: ok 48 # SMARTS matched the SMILES molecule -208: ok 49 # SMARTS matched the SMILES molecule -208: ok 50 # SMARTS matched the SMILES molecule -208: ok 51 # SMARTS matched the SMILES molecule -208: ok 52 # SMARTS matched the SMILES molecule -208: ok 53 # SMARTS matched the SMILES molecule -208: ok 54 # SMARTS matched the SMILES molecule -208: ok 55 # SMARTS matched the SMILES molecule -208: ok 56 # SMARTS matched the SMILES molecule -208: ok 57 # SMARTS matched the SMILES molecule -208: ok 58 # SMARTS matched the SMILES molecule -208: ok 59 # SMARTS matched the SMILES molecule -208: ok 60 # SMARTS matched the SMILES molecule -208: ok 61 # SMARTS matched the SMILES molecule -208: ok 62 # SMARTS matched the SMILES molecule -208: ok 63 # SMARTS matched the SMILES molecule -208: ok 64 # SMARTS matched the SMILES molecule -208: ok 65 # SMARTS matched the SMILES molecule -208: ok 66 # SMARTS matched the SMILES molecule -208: ok 67 # SMARTS matched the SMILES molecule -208: ok 68 # SMARTS matched the SMILES molecule -208: ok 69 # SMARTS matched the SMILES molecule -208: ok 70 # SMARTS matched the SMILES molecule -208: ok 71 # SMARTS matched the SMILES molecule -208: ok 72 # SMARTS matched the SMILES molecule -208: ok 73 # SMARTS matched the SMILES molecule -208: ok 74 # SMARTS matched the SMILES molecule -208: ok 75 # SMARTS matched the SMILES molecule -208: ok 76 # SMARTS matched the SMILES molecule -208: ok 77 # SMARTS matched the SMILES molecule -208: ok 78 # SMARTS matched the SMILES molecule -208: ok 79 # SMARTS matched the SMILES molecule -208: ok 80 # SMARTS matched the SMILES molecule -208: ok 81 # SMARTS matched the SMILES molecule -208: ok 82 # SMARTS matched the SMILES molecule -208: ok 83 # SMARTS matched the SMILES molecule -208: ok 84 # SMARTS matched the SMILES molecule -208: ok 85 # SMARTS matched the SMILES molecule -208: ok 86 # SMARTS matched the SMILES molecule -208: ok 87 # SMARTS matched the SMILES molecule -208: ok 88 # SMARTS matched the SMILES molecule -208: ok 89 # SMARTS matched the SMILES molecule -208: ok 90 # SMARTS matched the SMILES molecule -208: ok 91 # SMARTS matched the SMILES molecule -208: ok 92 # SMARTS matched the SMILES molecule -208: ok 93 # SMARTS matched the SMILES molecule -208: ok 94 # SMARTS matched the SMILES molecule -177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) -177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) -177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) -177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) -177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) -177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) -177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) -177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) -177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) -177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) -177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) -177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) -177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) -177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) -177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) -177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) -177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) -177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) -177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) -177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) -177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) -177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) -177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) -177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) -177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) -177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) -177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) -177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2esm_m77.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2est_2z5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etm_7py.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etr_y27.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2euf_lqq.sdf +177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) +177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) +177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) -177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) -177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) -177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) -196/229 Test #206: test_smartstest_1 ................ Passed 1.69 sec -test 211 - Start 211: inchiSamples.sdf_Test - -211: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" -211: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -211: Environment variables: -211: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -211: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -211: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvt_i24.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvu_h22.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvv_h21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vw5_bc6.sdf +177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) +177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) +177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) +177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) +177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) +177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) +177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) +177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) +177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) +177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) +177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) +177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) +177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) +177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) +177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) +177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) +177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) +177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) +177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) +177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) +177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) +177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) +177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) +177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) +177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) +177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) +177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) +177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) +177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) +177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) +177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) +177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) +177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) +177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) +177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) +177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) +177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) +177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) +177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) +177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) +177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evc_fc3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evd_d10.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evm_fc2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evo_ct0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewb_zed.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewp_txf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewy_dbo.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) @@ -139074,22 +138007,21 @@ 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwc_bc2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwl_lzh.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwn_h25.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwo_lzg.sdf -210: # Unit tests for OBMol -210: ok 1 -210: ok 2! -210: ok 3! -210: ok 4! -210: ok 5! -210: 1..5 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwu_7x1.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwv_7x3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vww_7x2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwx_7x4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwy_7x5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2exc_jnk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ez8_tdl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ezt_tdm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f0y_3mn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f11_iem.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f12_htm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f13_dym.sdf +216: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f17_pyi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f18_gb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1a_gb2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1b_gb3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1g_gnf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2c_ap9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2h_xtg.sdf 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) @@ -139134,134 +138066,60 @@ 178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) 178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) -177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) -177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) -177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) -177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) -177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) -177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) -177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) -177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) -177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) -177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) -177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) -177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) -177: ok 36 # gradients -177: ok 37 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) -177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) -177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) -177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) -177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) -177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) -177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) -177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) -177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) -177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) -177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) -177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) -177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) -177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) -177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) -177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) -177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) -177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) -177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) -177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) -177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) -177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) -177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) -177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) -177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) -177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) -177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) -177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) -177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) -177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) -177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) +177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) +177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) +177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) +177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) +177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) +177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) +177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) -177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) -177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) -177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) -177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) +177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) +177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) +177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) +177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) +177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) +177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) -177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) -177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) -177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) -177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) +177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) +177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) +177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) +177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) +177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) -177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) -177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) -177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) -177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) +177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) +177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) +177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) +177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) +177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) -177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) -177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) -177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) -177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) +177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) +177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) +177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) +177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) +177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) -177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) -177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) -177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) -177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) +177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) +177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) +177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) +177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) +177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) +177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) -177: ok 38 # gradients -177: 1..38 -197/229 Test #210: test_cmlreadfile_1 ............... Passed 0.58 sec -test 212 - Start 212: inchiSamplesTechMan.sdf_Test - -212: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" -212: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -212: Environment variables: -212: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -212: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -212: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwz_7x6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx0_7x7.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx1_7x8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vyp_rh9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vz7_pxi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzm_nrb.sdf +177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2k_tgg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f34_uba.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f35_ubc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f38_15m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f3d_amp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4b_eha.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4j_vx6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6t_1c2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6v_sk2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6w_un3.sdf 178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) 178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) 178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) @@ -139307,29 +138165,13 @@ 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) -198/229 Test #177: test_ffgaff_1 .................... Passed 11.23 sec -test 213 - Start 213: inchiSteffen_PubChem.smi_Test - -213: Test command: /build/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" -213: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -213: Environment variables: -213: BABEL_DATADIR=/build/openbabel-3.1.1+dfsg/data -213: LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu: -213: Test timeout computed to be: 1500 -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzq_unf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzs_gcs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzt_pnj.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w05_frt.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w06_frv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w08_tpo.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w09_cm9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0a_cii.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0b_cmw.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0j_zat.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0u_c7c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0v_lzr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6z_un5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f70_un6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f71_un7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7e_2ea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7o_msn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7p_2sk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7q_aol.sdf 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) @@ -139374,21 +138216,61 @@ 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0w_lzs.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w15_wr2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w17_i19.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1c_l0c.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1e_l0e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1f_l0f.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1g_l0g.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1i_l0i.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w26_riv.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3b_vg9.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3l_dro.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4i_vga.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4x_stz.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5p_cl8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5u_ic3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7r_sk3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7x_4ea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7z_6ea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f8i_205.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f92_ahd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f94_bfq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f98_ngv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f99_akv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f9b_n1h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2faf_20s.sdf +177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) +177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) +177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) +177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) +177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) +177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) +177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) +177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) +177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) +177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) +177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) +177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) +177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) +177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) +177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) +177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) +177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) +177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) +177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) +177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) +177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) +177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) +177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) +177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) +177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) +177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) +177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) +177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) +177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) +177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) +177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) +177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) @@ -139434,21 +138316,14 @@ 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w66_hq6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w67_f34.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w6c_bm4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w75_n8e.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w7x_d1a.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w8y_ndr.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w93_py0.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w98_p1z.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa3_a29.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa4_069.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2waj_snb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wb5_vgb.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wbb_ro3.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wbd_ro5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc3_am3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fb8_215.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fbr_44c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdc_flq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdu_d1g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdv_d2g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdw_d3g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdy_d4g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fg6_sn0.sdf 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -139498,19 +138373,60 @@ 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc4_amf.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc5_bom.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wca_np6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcg_mt5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wch_b7m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcj_m21.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcl_b8m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcm_b9m.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd1_zzy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd2_ms5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd3_ms4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wea_pp6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2web_pp4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fgi_pd1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fhy_a37.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fie_a74.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf +177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) +177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) +177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) +177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) +177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) +177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) +177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) +177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) +177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) +177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) +177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) +177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) +177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) +177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) +177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) +177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) +177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) +177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) +177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) +177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) +177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) +177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) +177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) +177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) +177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) +177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) +177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) +177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) +177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) +177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) +177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) +177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -139555,19 +138471,14 @@ 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wec_pp5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wel_k88.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wex_gym.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wf7_g7p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wf8_g1p.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wge_tlm.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wh8_ii2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whf_ii4.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whi_1az.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2who_vgi.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whq_hi6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whr_k27.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whw_1d4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) @@ -139613,22 +138524,13 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) 178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) -211: ============================== -211: *** Open Babel Warning in InChI code -211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi5_zz5.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi7_2kl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi9_1d2.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wj6_zz8.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wjp_d17.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wk6_iur.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wka_p89.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wkm_pfy.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wks_cb6.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wls_x13.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm3_nfl.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm4_vgj.sdf -61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wmd_zz0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpy_ilf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpz_270.sdf 178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) 178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) 178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) @@ -139674,6 +138576,2857 @@ 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) +177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) +177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) +177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) +177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) +177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) +177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) +177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) +177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) +177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) +177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) +177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) +177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) +177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) +177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) +177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) +177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) +177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) +177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) +177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) +177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) +177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) +177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) +177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) +177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) +177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) +177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) +177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) +177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) +177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) +177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) +177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) +177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fq6_p3f.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqi_ilh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqo_hyi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqt_h1d.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fr5_tyu.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fsz_oht.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fu9_mp2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fut_h1s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv5_541.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv9_002.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvc_888.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvd_lia.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fwy_h64.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) +178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) +178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) +178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) +178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) +178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) +178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) +178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) +178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) +178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) +178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) +178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) +178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) +178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) +178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) +178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) +178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) +178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) +178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) +178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) +178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) +178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) +178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) +178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) +178: ok 32 # gradients +178: ok 33 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) +178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) +178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) +178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) +178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) +178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) +178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) +178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxe_dr7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf +177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) +177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) +177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) +177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) +177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) +177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) +177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) +177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) +177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) +177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) +177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) +177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) +177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) +177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) +177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) +177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) +177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) +177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) +177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) +177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) +177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) +177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) +177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) +177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) +177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) +177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) +177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) +177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) +177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) +177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) +177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) +177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) +177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) +177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) +177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) +177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) +177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) +177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) +177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) +178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) +178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) +178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) +178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) +178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) +178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) +178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) +178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) +178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) +178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) +178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) +178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) +178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) +178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) +178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) +178: vdw ( 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/build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf +178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) +178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) +178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) 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0.09) +178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) +178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) +178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) +178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) +178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) +178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) +178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) +178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) +178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) +178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) +178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) +178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) +178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) +178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) +178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) +178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) +178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) +178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) +178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) +178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) +178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) +178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) +178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) +178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) +178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) +178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) +178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) +178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) +178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) +178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) +178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) +178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) +178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) +178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) +178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) +178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) +178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) +178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) +178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) +178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) +178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) +178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) +178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) +178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) +178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) +178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) +178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) +178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) +178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) +178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) +178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) +178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) +178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) +178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) +178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) +178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf +177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) +177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) +177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) +177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) +177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) +177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) +177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) +177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) +177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) +177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) +177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) +177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) +177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) +177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) +177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) +177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) +177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) +177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) +177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) +177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) +177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) +177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) +177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) +177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) +177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) +177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) +177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) +177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) +177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf +177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) +177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) +177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) +177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) +177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) +177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) +177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) +177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) +177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) +177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) +177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) +177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) +177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) +177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) +177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) +177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) +177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) +177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) +177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) +177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) +177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) +177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) +177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) +177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) +177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) +177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) +177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) +177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) +177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) +177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) +177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf +178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) +178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) +178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) +178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) +178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) +178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) +178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) +178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) +178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) +178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 34 # gradients +178: ok 35 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) +178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) +178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) +178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) +178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) +178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) +178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) +178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) +178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) +178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) +178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) +178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) +178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) +178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) +178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) +178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) +178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) +177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) +177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) +177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) +177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) +177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) +177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) +177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) +177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) +177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) +177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) +177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) +177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) +177: ok 36 # gradients +177: ok 37 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) +177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) +177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) +177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) +177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) +177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) +177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) +177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) +177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) +177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) +177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) +177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) +177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) +177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf +177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) +177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) +177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) +177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) +177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) +177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) +177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) +177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) +177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) +177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) +177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) +177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) +177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) +177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) +177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) +177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) +177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) +177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) +177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) +177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) +177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) +177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) +177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) +177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) +177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) +177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) +177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) +177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) +177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) +177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) +177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) +177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) +177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) +177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) +177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) +177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) +177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) +177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) +177: ok 38 # gradients +177: 1..38 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf +201/229 Test #177: test_ffgaff_1 .................... Passed 7.72 sec +test 217 + Start 217: pytest_fastsearch + +217: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" +217: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +217: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf +178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) +178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) +178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) +178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) +178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) +178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) +178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) +178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) +178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) +178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) +178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) +178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) +178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) +178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) +178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) +178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) +178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) +178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) +178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) +178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) +178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) +178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) +178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) +178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) +178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) +178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) +178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) +178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) +178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) +178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) +178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) +178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf +217: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf +178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) +178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) +178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) +178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) +178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) +178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) +178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) +178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) +178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) +178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) +178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) +178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) +178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) +178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) +178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) +178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) +178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) +178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) +178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) +178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) +178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) +178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) +178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) +178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) +178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) +178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) +178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) +178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) +178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) +178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) +178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) +178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) +178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) +178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) +178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) +178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf +208: ok 95 # SMARTS matched the SMILES molecule +208: ok 96 # SMARTS matched the SMILES molecule +208: ok 97 # SMARTS matched the SMILES molecule +208: ok 98 # SMARTS matched the SMILES molecule +208: ok 99 # SMARTS matched the SMILES molecule +208: ok 100 # SMARTS matched the SMILES molecule +208: ok 101 # SMARTS matched the SMILES molecule +208: ok 102 # SMARTS matched the SMILES molecule +208: ok 103 # SMARTS matched the SMILES molecule +208: ok 104 # SMARTS matched the SMILES molecule +208: ok 105 # SMARTS matched the SMILES molecule +208: ok 106 # SMARTS matched the SMILES molecule +208: ok 107 # SMARTS matched the SMILES molecule +208: ok 108 # SMARTS matched the SMILES molecule +208: ok 109 # SMARTS matched the SMILES molecule +208: ok 110 # SMARTS matched the SMILES molecule +208: ok 111 # SMARTS matched the SMILES molecule +208: ok 112 # SMARTS matched the SMILES molecule +208: ok 113 # SMARTS matched the SMILES molecule +208: ok 114 # SMARTS matched the SMILES molecule +208: ok 115 # SMARTS matched the SMILES molecule +208: ok 116 # SMARTS matched the SMILES molecule +208: ok 117 # SMARTS matched the SMILES molecule +208: ok 118 # SMARTS matched the SMILES molecule +208: ok 119 # SMARTS matched the SMILES molecule +208: ok 120 # SMARTS matched the SMILES molecule +208: ok 121 # SMARTS matched the SMILES molecule +208: ok 122 # SMARTS matched the SMILES molecule +208: ok 123 # SMARTS matched the SMILES molecule +208: ok 124 # SMARTS matched the SMILES molecule +208: ok 125 # SMARTS matched the SMILES molecule +208: ok 126 # SMARTS matched the SMILES molecule +208: ok 127 # SMARTS matched the SMILES molecule +208: ok 128 # SMARTS matched the SMILES molecule +208: ok 129 # SMARTS matched the SMILES molecule +208: ok 130 # SMARTS matched the SMILES molecule +208: ok 131 # SMARTS matched the SMILES molecule +208: ok 132 # SMARTS matched the SMILES molecule +208: ok 133 # SMARTS matched the SMILES molecule +208: ok 134 # SMARTS matched the SMILES molecule +208: ok 135 # SMARTS matched the SMILES molecule +208: ok 136 # SMARTS matched the SMILES molecule +208: ok 137 # SMARTS matched the SMILES molecule +208: ok 138 # SMARTS matched the SMILES molecule +208: ok 139 # SMARTS matched the SMILES molecule +208: ok 140 # SMARTS matched the SMILES molecule +208: ok 141 # SMARTS matched the SMILES molecule +208: ok 142 # SMARTS matched the SMILES molecule +208: ok 143 # SMARTS matched the SMILES molecule +208: ok 144 # SMARTS matched the SMILES molecule +208: ok 145 # SMARTS matched the SMILES molecule +208: ok 146 # SMARTS matched the SMILES molecule +208: ok 147 # SMARTS matched the SMILES molecule +208: ok 148 # SMARTS matched the SMILES molecule +208: ok 149 # SMARTS matched the SMILES molecule +208: ok 150 # SMARTS matched the SMILES molecule +208: ok 151 # SMARTS matched the SMILES molecule +208: ok 152 # SMARTS matched the SMILES molecule +208: ok 153 # SMARTS matched the SMILES molecule +208: ok 154 # SMARTS matched the SMILES molecule +208: ok 155 # SMARTS matched the SMILES molecule +208: ok 156 # SMARTS matched the SMILES molecule +208: ok 157 # SMARTS matched the SMILES molecule +208: ok 158 # SMARTS matched the SMILES molecule +208: ok 159 # SMARTS matched the SMILES molecule +208: ok 160 # SMARTS matched the SMILES molecule +208: ok 161 # SMARTS matched the SMILES molecule +208: ok 162 # SMARTS matched the SMILES molecule +208: ok 163 # SMARTS matched the SMILES molecule +208: ok 164 # SMARTS matched the SMILES molecule +208: ok 165 # SMARTS matched the SMILES molecule +208: ok 166 # SMARTS matched the SMILES molecule +208: ok 167 # SMARTS matched the SMILES molecule +208: ok 168 # SMARTS matched the SMILES molecule +208: ok 169 # SMARTS matched the SMILES molecule +208: ok 170 # SMARTS matched the SMILES molecule +208: ok 171 # SMARTS matched the SMILES molecule +208: ok 172 # SMARTS matched the SMILES molecule +208: ok 173 # SMARTS matched the SMILES molecule +208: ok 174 # SMARTS matched the SMILES molecule +208: ok 175 # SMARTS matched the SMILES molecule +208: ok 176 # SMARTS matched the SMILES molecule +208: ok 177 # SMARTS matched the SMILES molecule +208: ok 178 # SMARTS matched the SMILES molecule +208: ok 179 # SMARTS matched the SMILES molecule +208: ok 180 # SMARTS matched the SMILES molecule +208: ok 181 # SMARTS matched the SMILES molecule +208: ok 182 # SMARTS matched the SMILES molecule +208: ok 183 # SMARTS matched the SMILES molecule +208: ok 184 # SMARTS matched the SMILES molecule +208: ok 185 # SMARTS matched the SMILES molecule +208: ok 186 # SMARTS matched the SMILES molecule +208: ok 187 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) +178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) +178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) +178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) +178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) +178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) +178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) +178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) +178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) +178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) +178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) +178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) +178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) +178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) +178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) +178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) +178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) +178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) +178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) +178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) +178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) +178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) +178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) +178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) +178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) +178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) +178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) +178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) +178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) +178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) +178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf +208: ok 188 # SMARTS matched the SMILES molecule +208: ok 189 # SMARTS matched the SMILES molecule +208: ok 190 # SMARTS matched the SMILES molecule +208: ok 191 # SMARTS matched the SMILES molecule +208: ok 192 # SMARTS matched the SMILES molecule +208: ok 193 # SMARTS matched the SMILES molecule +208: ok 194 # SMARTS matched the SMILES molecule +208: ok 195 # SMARTS matched the SMILES molecule +208: ok 196 # SMARTS matched the SMILES molecule +208: ok 197 # SMARTS matched the SMILES molecule +208: ok 198 # SMARTS matched the SMILES molecule +208: ok 199 # SMARTS matched the SMILES molecule +208: ok 200 # SMARTS matched the SMILES molecule +208: ok 201 # SMARTS matched the SMILES molecule +208: ok 202 # SMARTS matched the SMILES molecule +208: ok 203 # SMARTS matched the SMILES molecule +208: ok 204 # SMARTS matched the SMILES molecule +208: ok 205 # SMARTS matched the SMILES molecule +208: ok 206 # SMARTS matched the SMILES molecule +208: ok 207 # SMARTS matched the SMILES molecule +208: ok 208 # SMARTS matched the SMILES molecule +208: ok 209 # SMARTS matched the SMILES molecule +208: ok 210 # SMARTS matched the SMILES molecule +208: ok 211 # SMARTS matched the SMILES molecule +208: ok 212 # SMARTS matched the SMILES molecule +208: ok 213 # SMARTS matched the SMILES molecule +208: ok 214 # SMARTS matched the SMILES molecule +208: ok 215 # SMARTS matched the SMILES molecule +208: ok 216 # SMARTS matched the SMILES molecule +208: ok 217 # SMARTS matched the SMILES molecule +208: ok 218 # SMARTS matched the SMILES molecule +208: ok 219 # SMARTS matched the SMILES molecule +208: ok 220 # SMARTS matched the SMILES molecule +208: ok 221 # SMARTS matched the SMILES molecule +208: ok 222 # SMARTS matched the SMILES molecule +208: ok 223 # SMARTS matched the SMILES molecule +208: ok 224 # SMARTS matched the SMILES molecule +208: ok 225 # SMARTS matched the SMILES molecule +208: ok 226 # SMARTS matched the SMILES molecule +208: ok 227 # SMARTS matched the SMILES molecule +208: ok 228 # SMARTS matched the SMILES molecule +208: ok 229 # SMARTS matched the SMILES molecule +208: ok 230 # SMARTS matched the SMILES molecule +208: ok 231 # SMARTS matched the SMILES molecule +208: ok 232 # SMARTS matched the SMILES molecule +208: ok 233 # SMARTS matched the SMILES molecule +208: ok 234 # SMARTS matched the SMILES molecule +208: ok 235 # SMARTS matched the SMILES molecule +208: ok 236 # SMARTS matched the SMILES molecule +208: ok 237 # SMARTS matched the SMILES molecule +208: ok 238 # SMARTS matched the SMILES molecule +208: ok 239 # SMARTS matched the SMILES molecule +208: ok 240 # SMARTS matched the SMILES molecule +208: ok 241 # SMARTS matched the SMILES molecule +208: ok 242 # SMARTS matched the SMILES molecule +208: ok 243 # SMARTS matched the SMILES molecule +208: ok 244 # SMARTS matched the SMILES molecule +208: ok 245 # SMARTS matched the SMILES molecule +208: ok 246 # SMARTS matched the SMILES molecule +208: ok 247 # SMARTS matched the SMILES molecule +208: ok 248 # SMARTS matched the SMILES molecule +208: ok 249 # SMARTS matched the SMILES molecule +208: ok 250 # SMARTS matched the SMILES molecule +208: ok 251 # SMARTS matched the SMILES molecule +208: ok 252 # SMARTS matched the SMILES molecule +208: ok 253 # SMARTS matched the SMILES molecule +208: ok 254 # SMARTS matched the SMILES molecule +208: ok 255 # SMARTS matched the SMILES molecule +208: ok 256 # SMARTS matched the SMILES molecule +208: ok 257 # SMARTS matched the SMILES molecule +208: ok 258 # SMARTS matched the SMILES molecule +208: ok 259 # SMARTS matched the SMILES molecule +208: ok 260 # SMARTS matched the SMILES molecule +208: ok 261 # SMARTS matched the SMILES molecule +208: ok 262 # SMARTS matched the SMILES molecule +208: ok 263 # SMARTS matched the SMILES molecule +208: ok 264 # SMARTS matched the SMILES molecule +208: ok 265 # SMARTS matched the SMILES molecule +208: ok 266 # SMARTS matched the SMILES molecule +208: ok 267 # SMARTS matched the SMILES molecule +208: ok 268 # SMARTS matched the SMILES molecule +208: ok 269 # SMARTS matched the SMILES molecule +208: ok 270 # SMARTS matched the SMILES molecule +208: ok 271 # SMARTS matched the SMILES molecule +208: ok 272 # SMARTS matched the SMILES molecule +208: ok 273 # SMARTS matched the SMILES molecule +208: ok 274 # SMARTS matched the SMILES molecule +208: ok 275 # SMARTS matched the SMILES molecule +208: ok 276 # SMARTS matched the SMILES molecule +208: ok 277 # SMARTS matched the SMILES molecule +208: ok 278 # SMARTS matched the SMILES molecule +208: ok 279 # SMARTS matched the SMILES molecule +208: ok 280 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf +208: ok 281 # SMARTS matched the SMILES molecule +208: ok 282 # SMARTS matched the SMILES molecule +208: ok 283 # SMARTS matched the SMILES molecule +208: ok 284 # SMARTS matched the SMILES molecule +208: ok 285 # SMARTS matched the SMILES molecule +208: ok 286 # SMARTS matched the SMILES molecule +208: ok 287 # SMARTS matched the SMILES molecule +208: ok 288 # SMARTS matched the SMILES molecule +208: ok 289 # SMARTS matched the SMILES molecule +208: ok 290 # SMARTS matched the SMILES molecule +208: ok 291 # SMARTS matched the SMILES molecule +208: ok 292 # SMARTS matched the SMILES molecule +208: ok 293 # SMARTS matched the SMILES molecule +208: ok 294 # SMARTS matched the SMILES molecule +208: ok 295 # SMARTS matched the SMILES molecule +208: ok 296 # SMARTS matched the SMILES molecule +208: ok 297 # SMARTS matched the SMILES molecule +208: ok 298 # SMARTS matched the SMILES molecule +208: ok 299 # SMARTS matched the SMILES molecule +208: ok 300 # SMARTS matched the SMILES molecule +208: ok 301 # SMARTS matched the SMILES molecule +208: ok 302 # SMARTS matched the SMILES molecule +208: ok 303 # SMARTS matched the SMILES molecule +208: ok 304 # SMARTS matched the SMILES molecule +208: ok 305 # SMARTS matched the SMILES molecule +208: ok 306 # SMARTS matched the SMILES molecule +208: ok 307 # SMARTS matched the SMILES molecule +208: ok 308 # SMARTS matched the SMILES molecule +208: ok 309 # SMARTS matched the SMILES molecule +208: ok 310 # SMARTS matched the SMILES molecule +208: ok 311 # SMARTS matched the SMILES molecule +208: ok 312 # SMARTS matched the SMILES molecule +208: ok 313 # SMARTS matched the SMILES molecule +208: ok 314 # SMARTS matched the SMILES molecule +208: ok 315 # SMARTS matched the SMILES molecule +208: ok 316 # SMARTS matched the SMILES molecule +208: ok 317 # SMARTS matched the SMILES molecule +208: ok 318 # SMARTS matched the SMILES molecule +208: ok 319 # SMARTS matched the SMILES molecule +208: ok 320 # SMARTS matched the SMILES molecule +208: ok 321 # SMARTS matched the SMILES molecule +208: ok 322 # SMARTS matched the SMILES molecule +208: ok 323 # SMARTS matched the SMILES molecule +208: ok 324 # SMARTS matched the SMILES molecule +208: ok 325 # SMARTS matched the SMILES molecule +208: ok 326 # SMARTS matched the SMILES molecule +208: ok 327 # SMARTS matched the SMILES molecule +208: ok 328 # SMARTS matched the SMILES molecule +208: ok 329 # SMARTS matched the SMILES molecule +208: ok 330 # SMARTS matched the SMILES molecule +208: ok 331 # SMARTS matched the SMILES molecule +208: ok 332 # SMARTS matched the SMILES molecule +208: ok 333 # SMARTS matched the SMILES molecule +208: ok 334 # SMARTS matched the SMILES molecule +208: ok 335 # SMARTS matched the SMILES molecule +208: ok 336 # SMARTS matched the SMILES molecule +208: ok 337 # SMARTS matched the SMILES molecule +208: ok 338 # SMARTS matched the SMILES molecule +208: ok 339 # SMARTS matched the SMILES molecule +208: ok 340 # SMARTS matched the SMILES molecule +208: ok 341 # SMARTS matched the SMILES molecule +208: ok 342 # SMARTS matched the SMILES molecule +208: ok 343 # SMARTS matched the SMILES molecule +208: ok 344 # SMARTS matched the SMILES molecule +208: ok 345 # SMARTS matched the SMILES molecule +208: ok 346 # SMARTS matched the SMILES molecule +208: ok 347 # SMARTS matched the SMILES molecule +208: ok 348 # SMARTS matched the SMILES molecule +208: ok 349 # SMARTS matched the SMILES molecule +208: ok 350 # SMARTS matched the SMILES molecule +208: ok 351 # SMARTS matched the SMILES molecule +208: ok 352 # SMARTS matched the SMILES molecule +208: ok 353 # SMARTS matched the SMILES molecule +208: ok 354 # SMARTS matched the SMILES molecule +208: ok 355 # SMARTS matched the SMILES molecule +208: ok 356 # SMARTS matched the SMILES molecule +208: ok 357 # SMARTS matched the SMILES molecule +208: ok 358 # SMARTS matched the SMILES molecule +208: ok 359 # SMARTS matched the SMILES molecule +208: ok 360 # SMARTS matched the SMILES molecule +208: ok 361 # SMARTS matched the SMILES molecule +208: ok 362 # SMARTS matched the SMILES molecule +208: ok 363 # SMARTS matched the SMILES molecule +208: ok 364 # SMARTS matched the SMILES molecule +208: ok 365 # SMARTS matched the SMILES molecule +208: ok 366 # SMARTS matched the SMILES molecule +208: ok 367 # SMARTS matched the SMILES molecule +208: ok 368 # SMARTS matched the SMILES molecule +208: ok 369 # SMARTS matched the SMILES molecule +208: ok 370 # SMARTS matched the SMILES molecule +208: ok 371 # SMARTS matched the SMILES molecule +208: ok 372 # SMARTS matched the SMILES molecule +208: ok 373 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf +208: ok 374 # SMARTS matched the SMILES molecule +208: ok 375 # SMARTS matched the SMILES molecule +208: ok 376 # SMARTS matched the SMILES molecule +208: ok 377 # SMARTS matched the SMILES molecule +208: ok 378 # SMARTS matched the SMILES molecule +208: ok 379 # SMARTS matched the SMILES molecule +208: ok 380 # SMARTS matched the SMILES molecule +208: ok 381 # SMARTS matched the SMILES molecule +208: ok 382 # SMARTS matched the SMILES molecule +208: ok 383 # SMARTS matched the SMILES molecule +208: ok 384 # SMARTS matched the SMILES molecule +208: ok 385 # SMARTS matched the SMILES molecule +208: ok 386 # SMARTS matched the SMILES molecule +208: ok 387 # SMARTS matched the SMILES molecule +208: ok 388 # SMARTS matched the SMILES molecule +208: ok 389 # SMARTS matched the SMILES molecule +208: ok 390 # SMARTS matched the SMILES molecule +208: ok 391 # SMARTS matched the SMILES molecule +208: ok 392 # SMARTS matched the SMILES molecule +208: ok 393 # SMARTS matched the SMILES molecule +208: ok 394 # SMARTS matched the SMILES molecule +208: ok 395 # SMARTS matched the SMILES molecule +208: ok 396 # SMARTS matched the SMILES molecule +208: ok 397 # SMARTS matched the SMILES molecule +208: ok 398 # SMARTS matched the SMILES molecule +208: ok 399 # SMARTS matched the SMILES molecule +208: ok 400 # SMARTS matched the SMILES molecule +208: ok 401 # SMARTS matched the SMILES molecule +208: ok 402 # SMARTS matched the SMILES molecule +208: ok 403 # SMARTS matched the SMILES molecule +208: ok 404 # SMARTS matched the SMILES molecule +208: ok 405 # SMARTS matched the SMILES molecule +208: ok 406 # SMARTS matched the SMILES molecule +208: ok 407 # SMARTS matched the SMILES molecule +208: ok 408 # SMARTS matched the SMILES molecule +208: ok 409 # SMARTS matched the SMILES molecule +208: ok 410 # SMARTS matched the SMILES molecule +208: ok 411 # SMARTS matched the SMILES molecule +208: ok 412 # SMARTS matched the SMILES molecule +208: ok 413 # SMARTS matched the SMILES molecule +208: ok 414 # SMARTS matched the SMILES molecule +208: ok 415 # SMARTS matched the SMILES molecule +208: ok 416 # SMARTS matched the SMILES molecule +208: ok 417 # SMARTS matched the SMILES molecule +208: ok 418 # SMARTS matched the SMILES molecule +208: ok 419 # SMARTS matched the SMILES molecule +208: ok 420 # SMARTS matched the SMILES molecule +208: ok 421 # SMARTS matched the SMILES molecule +208: ok 422 # SMARTS matched the SMILES molecule +208: ok 423 # SMARTS matched the SMILES molecule +208: ok 424 # SMARTS matched the SMILES molecule +208: ok 425 # SMARTS matched the SMILES molecule +208: ok 426 # SMARTS matched the SMILES molecule +208: ok 427 # SMARTS matched the SMILES molecule +208: ok 428 # SMARTS matched the SMILES molecule +208: ok 429 # SMARTS matched the SMILES molecule +208: ok 430 # SMARTS matched the SMILES molecule +208: ok 431 # SMARTS matched the SMILES molecule +208: ok 432 # SMARTS matched the SMILES molecule +208: ok 433 # SMARTS matched the SMILES molecule +208: ok 434 # SMARTS matched the SMILES molecule +208: ok 435 # SMARTS matched the SMILES molecule +208: ok 436 # SMARTS matched the SMILES molecule +208: ok 437 # SMARTS matched the SMILES molecule +208: ok 438 # SMARTS matched the SMILES molecule +208: ok 439 # SMARTS matched the SMILES molecule +208: ok 440 # SMARTS matched the SMILES molecule +208: ok 441 # SMARTS matched the SMILES molecule +208: ok 442 # SMARTS matched the SMILES molecule +208: ok 443 # SMARTS matched the SMILES molecule +208: ok 444 # SMARTS matched the SMILES molecule +208: ok 445 # SMARTS matched the SMILES molecule +208: ok 446 # SMARTS matched the SMILES molecule +208: ok 447 # SMARTS matched the SMILES molecule +208: ok 448 # SMARTS matched the SMILES molecule +208: ok 449 # SMARTS matched the SMILES molecule +208: ok 450 # SMARTS matched the SMILES molecule +208: ok 451 # SMARTS matched the SMILES molecule +208: ok 452 # SMARTS matched the SMILES molecule +208: ok 453 # SMARTS matched the SMILES molecule +208: ok 454 # SMARTS matched the SMILES molecule +208: ok 455 # SMARTS matched the SMILES molecule +208: ok 456 # SMARTS matched the SMILES molecule +208: ok 457 # SMARTS matched the SMILES molecule +208: ok 458 # SMARTS matched the SMILES molecule +208: ok 459 # SMARTS matched the SMILES molecule +208: ok 460 # SMARTS matched the SMILES molecule +208: ok 461 # SMARTS matched the SMILES molecule +208: ok 462 # SMARTS matched the SMILES molecule +208: ok 463 # SMARTS matched the SMILES molecule +208: ok 464 # SMARTS matched the SMILES molecule +208: ok 465 # SMARTS matched the SMILES molecule +208: ok 466 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf +178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) +178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) +178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) +178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) +178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) +178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) +178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) +178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) +178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) +178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) +178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) +178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) +178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) +178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) +178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) +178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) +178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) +178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) +178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) +178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) +178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) +178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) +178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) +178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) +178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) +178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) +178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) +178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) +178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) +178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) +178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) +208: ok 467 # SMARTS matched the SMILES molecule +208: ok 468 # SMARTS matched the SMILES molecule +208: ok 469 # SMARTS matched the SMILES molecule +208: ok 470 # SMARTS matched the SMILES molecule +208: ok 471 # SMARTS matched the SMILES molecule +208: ok 472 # SMARTS matched the SMILES molecule +208: ok 473 # SMARTS matched the SMILES molecule +208: ok 474 # SMARTS matched the SMILES molecule +208: ok 475 # SMARTS matched the SMILES molecule +208: ok 476 # SMARTS matched the SMILES molecule +208: ok 477 # SMARTS matched the SMILES molecule +208: ok 478 # SMARTS matched the SMILES molecule +208: ok 479 # SMARTS matched the SMILES molecule +208: ok 480 # SMARTS matched the SMILES molecule +208: ok 481 # SMARTS matched the SMILES molecule +208: ok 482 # SMARTS matched the SMILES molecule +208: ok 483 # SMARTS matched the SMILES molecule +208: ok 484 # SMARTS matched the SMILES molecule +208: ok 485 # SMARTS matched the SMILES molecule +208: ok 486 # SMARTS matched the SMILES molecule +208: ok 487 # SMARTS matched the SMILES molecule +208: ok 488 # SMARTS matched the SMILES molecule +208: ok 489 # SMARTS matched the SMILES molecule +208: ok 490 # SMARTS matched the SMILES molecule +208: ok 491 # SMARTS matched the SMILES molecule +208: ok 492 # SMARTS matched the SMILES molecule +208: ok 493 # SMARTS matched the SMILES molecule +208: ok 494 # SMARTS matched the SMILES molecule +208: ok 495 # SMARTS matched the SMILES molecule +208: ok 496 # SMARTS matched the SMILES molecule +208: ok 497 # SMARTS matched the SMILES molecule +208: ok 498 # SMARTS matched the SMILES molecule +208: ok 499 # SMARTS matched the SMILES molecule +208: ok 500 # SMARTS matched the SMILES molecule +208: ok 501 # SMARTS matched the SMILES molecule +208: ok 502 # SMARTS matched the SMILES molecule +208: ok 503 # SMARTS matched the SMILES molecule +208: ok 504 # SMARTS matched the SMILES molecule +208: ok 505 # SMARTS matched the SMILES molecule +208: ok 506 # SMARTS matched the SMILES molecule +208: ok 507 # SMARTS matched the SMILES molecule +208: ok 508 # SMARTS matched the SMILES molecule +208: ok 509 # SMARTS matched the SMILES molecule +208: ok 510 # SMARTS matched the SMILES molecule +208: ok 511 # SMARTS matched the SMILES molecule +208: ok 512 # SMARTS matched the SMILES molecule +208: ok 513 # SMARTS matched the SMILES molecule +208: ok 514 # SMARTS matched the SMILES molecule +208: ok 515 # SMARTS matched the SMILES molecule +208: ok 516 # SMARTS matched the SMILES molecule +208: ok 517 # SMARTS matched the SMILES molecule +208: ok 518 # SMARTS matched the SMILES molecule +208: ok 519 # SMARTS matched the SMILES molecule +208: ok 520 # SMARTS matched the SMILES molecule +208: ok 521 # SMARTS matched the SMILES molecule +208: ok 522 # SMARTS matched the SMILES molecule +208: ok 523 # SMARTS matched the SMILES molecule +208: ok 524 # SMARTS matched the SMILES molecule +208: ok 525 # SMARTS matched the SMILES molecule +208: ok 526 # SMARTS matched the SMILES molecule +208: ok 527 # SMARTS matched the SMILES molecule +208: ok 528 # SMARTS matched the SMILES molecule +208: ok 529 # SMARTS matched the SMILES molecule +208: ok 530 # SMARTS matched the SMILES molecule +208: ok 531 # SMARTS matched the SMILES molecule +208: ok 532 # SMARTS matched the SMILES molecule +208: ok 533 # SMARTS matched the SMILES molecule +208: ok 534 # SMARTS matched the SMILES molecule +208: ok 535 # SMARTS matched the SMILES molecule +208: ok 536 # SMARTS matched the SMILES molecule +208: ok 537 # SMARTS matched the SMILES molecule +208: ok 538 # SMARTS matched the SMILES molecule +208: ok 539 # SMARTS matched the SMILES molecule +208: ok 540 # SMARTS matched the SMILES molecule +208: ok 541 # SMARTS matched the SMILES molecule +208: ok 542 # SMARTS matched the SMILES molecule +208: ok 543 # SMARTS matched the SMILES molecule +208: ok 544 # SMARTS matched the SMILES molecule +208: ok 545 # SMARTS matched the SMILES molecule +208: ok 546 # SMARTS matched the SMILES molecule +208: ok 547 # SMARTS matched the SMILES molecule +208: ok 548 # SMARTS matched the SMILES molecule +208: ok 549 # SMARTS matched the SMILES molecule +208: ok 550 # SMARTS matched the SMILES molecule +208: ok 551 # SMARTS matched the SMILES molecule +208: ok 552 # SMARTS matched the SMILES molecule +208: ok 553 # SMARTS matched the SMILES molecule +208: ok 554 # SMARTS matched the SMILES molecule +208: ok 555 # SMARTS matched the SMILES molecule +208: ok 556 # SMARTS matched the SMILES molecule +208: ok 557 # SMARTS matched the SMILES molecule +208: ok 558 # SMARTS matched the SMILES molecule +208: ok 559 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2huw_yvn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvc_lgd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvx_drx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwh_rna.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwi_vrx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwq_dry.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx2_3hx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx4_4hx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxc_abn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxl_422.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxm_302.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxq_373.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf +208: ok 560 # SMARTS matched the SMILES molecule +208: ok 561 # SMARTS matched the SMILES molecule +208: ok 562 # SMARTS matched the SMILES molecule +208: ok 563 # SMARTS matched the SMILES molecule +208: ok 564 # SMARTS matched the SMILES molecule +208: ok 565 # SMARTS matched the SMILES molecule +208: ok 566 # SMARTS matched the SMILES molecule +208: ok 567 # SMARTS matched the SMILES molecule +208: ok 568 # SMARTS matched the SMILES molecule +208: ok 569 # SMARTS matched the SMILES molecule +208: ok 570 # SMARTS matched the SMILES molecule +208: ok 571 # SMARTS matched the SMILES molecule +208: ok 572 # SMARTS matched the SMILES molecule +208: ok 573 # SMARTS matched the SMILES molecule +208: ok 574 # SMARTS matched the SMILES molecule +208: ok 575 # SMARTS matched the SMILES molecule +208: ok 576 # SMARTS matched the SMILES molecule +208: ok 577 # SMARTS matched the SMILES molecule +208: ok 578 # SMARTS matched the SMILES molecule +208: ok 579 # SMARTS matched the SMILES molecule +208: ok 580 # SMARTS matched the SMILES molecule +208: ok 581 # SMARTS matched the SMILES molecule +208: ok 582 # SMARTS matched the SMILES molecule +208: ok 583 # SMARTS matched the SMILES molecule +208: ok 584 # SMARTS matched the SMILES molecule +208: ok 585 # SMARTS matched the SMILES molecule +208: ok 586 # SMARTS matched the SMILES molecule +208: ok 587 # SMARTS matched the SMILES molecule +208: ok 588 # SMARTS matched the SMILES molecule +208: ok 589 # SMARTS matched the SMILES molecule +208: ok 590 # SMARTS matched the SMILES molecule +208: ok 591 # SMARTS matched the SMILES molecule +208: ok 592 # SMARTS matched the SMILES molecule +208: ok 593 # SMARTS matched the SMILES molecule +208: ok 594 # SMARTS matched the SMILES molecule +208: ok 595 # SMARTS matched the SMILES molecule +208: ok 596 # SMARTS matched the SMILES molecule +208: ok 597 # SMARTS matched the SMILES molecule +208: ok 598 # SMARTS matched the SMILES molecule +208: ok 599 # SMARTS matched the SMILES molecule +208: ok 600 # SMARTS matched the SMILES molecule +208: ok 601 # SMARTS matched the SMILES molecule +208: ok 602 # SMARTS matched the SMILES molecule +208: ok 603 # SMARTS matched the SMILES molecule +208: ok 604 # SMARTS matched the SMILES molecule +208: ok 605 # SMARTS matched the SMILES molecule +208: ok 606 # SMARTS matched the SMILES molecule +208: ok 607 # SMARTS matched the SMILES molecule +208: ok 608 # SMARTS matched the SMILES molecule +208: ok 609 # SMARTS matched the SMILES molecule +208: ok 610 # SMARTS matched the SMILES molecule +208: ok 611 # SMARTS matched the SMILES molecule +208: ok 612 # SMARTS matched the SMILES molecule +208: ok 613 # SMARTS matched the SMILES molecule +208: ok 614 # SMARTS matched the SMILES molecule +208: ok 615 # SMARTS matched the SMILES molecule +208: ok 616 # SMARTS matched the SMILES molecule +208: ok 617 # SMARTS matched the SMILES molecule +208: ok 618 # SMARTS matched the SMILES molecule +208: ok 619 # SMARTS matched the SMILES molecule +208: ok 620 # SMARTS matched the SMILES molecule +208: ok 621 # SMARTS matched the SMILES molecule +208: ok 622 # SMARTS matched the SMILES molecule +208: ok 623 # SMARTS matched the SMILES molecule +208: ok 624 # SMARTS matched the SMILES molecule +208: ok 625 # SMARTS matched the SMILES molecule +208: ok 626 # SMARTS matched the SMILES molecule +208: ok 627 # SMARTS matched the SMILES molecule +208: ok 628 # SMARTS matched the SMILES molecule +208: ok 629 # SMARTS matched the SMILES molecule +208: ok 630 # SMARTS matched the SMILES molecule +208: ok 631 # SMARTS matched the SMILES molecule +208: ok 632 # SMARTS matched the SMILES molecule +208: ok 633 # SMARTS matched the SMILES molecule +208: ok 634 # SMARTS matched the SMILES molecule +208: ok 635 # SMARTS matched the SMILES molecule +208: ok 636 # SMARTS matched the SMILES molecule +208: ok 637 # SMARTS matched the SMILES molecule +208: ok 638 # SMARTS matched the SMILES molecule +208: ok 639 # SMARTS matched the SMILES molecule +208: ok 640 # SMARTS matched the SMILES molecule +208: ok 641 # SMARTS matched the SMILES molecule +208: ok 642 # SMARTS matched the SMILES molecule +208: ok 643 # SMARTS matched the SMILES molecule +208: ok 644 # SMARTS matched the SMILES molecule +208: ok 645 # SMARTS matched the SMILES molecule +208: ok 646 # SMARTS matched the SMILES molecule +208: ok 647 # SMARTS matched the SMILES molecule +208: ok 648 # SMARTS matched the SMILES molecule +208: ok 649 # SMARTS matched the SMILES molecule +208: ok 650 # SMARTS matched the SMILES molecule +208: ok 651 # SMARTS matched the SMILES molecule +208: ok 652 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf +208: ok 653 # SMARTS matched the SMILES molecule +208: ok 654 # SMARTS matched the SMILES molecule +208: ok 655 # SMARTS matched the SMILES molecule +208: ok 656 # SMARTS matched the SMILES molecule +208: ok 657 # SMARTS matched the SMILES molecule +208: ok 658 # SMARTS matched the SMILES molecule +208: ok 659 # SMARTS matched the SMILES molecule +208: ok 660 # SMARTS matched the SMILES molecule +208: ok 661 # SMARTS matched the SMILES molecule +208: ok 662 # SMARTS matched the SMILES molecule +208: ok 663 # SMARTS matched the SMILES molecule +208: ok 664 # SMARTS matched the SMILES molecule +208: ok 665 # SMARTS matched the SMILES molecule +208: ok 666 # SMARTS matched the SMILES molecule +208: ok 667 # SMARTS matched the SMILES molecule +208: ok 668 # SMARTS matched the SMILES molecule +208: ok 669 # SMARTS matched the SMILES molecule +208: ok 670 # SMARTS matched the SMILES molecule +208: ok 671 # SMARTS matched the SMILES molecule +208: ok 672 # SMARTS matched the SMILES molecule +208: ok 673 # SMARTS matched the SMILES molecule +208: ok 674 # SMARTS matched the SMILES molecule +208: ok 675 # SMARTS matched the SMILES molecule +208: ok 676 # SMARTS matched the SMILES molecule +208: ok 677 # SMARTS matched the SMILES molecule +208: ok 678 # SMARTS matched the SMILES molecule +208: ok 679 # SMARTS matched the SMILES molecule +208: ok 680 # SMARTS matched the SMILES molecule +208: ok 681 # SMARTS matched the SMILES molecule +208: ok 682 # SMARTS matched the SMILES molecule +208: ok 683 # SMARTS matched the SMILES molecule +208: ok 684 # SMARTS matched the SMILES molecule +208: ok 685 # SMARTS matched the SMILES molecule +208: ok 686 # SMARTS matched the SMILES molecule +208: ok 687 # SMARTS matched the SMILES molecule +208: ok 688 # SMARTS matched the SMILES molecule +208: ok 689 # SMARTS matched the SMILES molecule +208: ok 690 # SMARTS matched the SMILES molecule +208: ok 691 # SMARTS matched the SMILES molecule +208: ok 692 # SMARTS matched the SMILES molecule +208: ok 693 # SMARTS matched the SMILES molecule +208: ok 694 # SMARTS matched the SMILES molecule +208: ok 695 # SMARTS matched the SMILES molecule +208: ok 696 # SMARTS matched the SMILES molecule +208: ok 697 # SMARTS matched the SMILES molecule +208: ok 698 # SMARTS matched the SMILES molecule +208: ok 699 # SMARTS matched the SMILES molecule +208: ok 700 # SMARTS matched the SMILES molecule +208: ok 701 # SMARTS matched the SMILES molecule +208: ok 702 # SMARTS matched the SMILES molecule +208: ok 703 # SMARTS matched the SMILES molecule +208: ok 704 # SMARTS matched the SMILES molecule +208: ok 705 # SMARTS matched the SMILES molecule +208: ok 706 # SMARTS matched the SMILES molecule +208: ok 707 # SMARTS matched the SMILES molecule +208: ok 708 # SMARTS matched the SMILES molecule +208: ok 709 # SMARTS matched the SMILES molecule +208: ok 710 # SMARTS matched the SMILES molecule +208: ok 711 # SMARTS matched the SMILES molecule +208: ok 712 # SMARTS matched the SMILES molecule +208: ok 713 # SMARTS matched the SMILES molecule +208: ok 714 # SMARTS matched the SMILES molecule +208: ok 715 # SMARTS matched the SMILES molecule +208: ok 716 # SMARTS matched the SMILES molecule +208: ok 717 # SMARTS matched the SMILES molecule +208: ok 718 # SMARTS matched the SMILES molecule +208: ok 719 # SMARTS matched the SMILES molecule +208: ok 720 # SMARTS matched the SMILES molecule +208: ok 721 # SMARTS matched the SMILES molecule +208: ok 722 # SMARTS matched the SMILES molecule +208: ok 723 # SMARTS matched the SMILES molecule +208: ok 724 # SMARTS matched the SMILES molecule +208: ok 725 # SMARTS matched the SMILES molecule +208: ok 726 # SMARTS matched the SMILES molecule +208: ok 727 # SMARTS matched the SMILES molecule +208: ok 728 # SMARTS matched the SMILES molecule +208: ok 729 # SMARTS matched the SMILES molecule +208: ok 730 # SMARTS matched the SMILES molecule +208: ok 731 # SMARTS matched the SMILES molecule +208: ok 732 # SMARTS matched the SMILES molecule +208: ok 733 # SMARTS matched the SMILES molecule +208: ok 734 # SMARTS matched the SMILES molecule +208: ok 735 # SMARTS matched the SMILES molecule +208: ok 736 # SMARTS matched the SMILES molecule +208: ok 737 # SMARTS matched the SMILES molecule +208: ok 738 # SMARTS matched the SMILES molecule +208: ok 739 # SMARTS matched the SMILES molecule +208: ok 740 # SMARTS matched the SMILES molecule +208: ok 741 # SMARTS matched the SMILES molecule +208: ok 742 # SMARTS matched the SMILES molecule +208: ok 743 # SMARTS matched the SMILES molecule +208: ok 744 # SMARTS matched the SMILES molecule +208: ok 745 # SMARTS matched the SMILES molecule +208: ok 746 # SMARTS matched the SMILES molecule +178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) +178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) +178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) +178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) +178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) +178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) +178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) +178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) +178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) +178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) +178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) +178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) +178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) +178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) +178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) +178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) +178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) +178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) +178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) +178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) +178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) +178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) +178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) +178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) +178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) +178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) +178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) +178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) +178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2c_dta.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2d_a2d.sdf +208: ok 747 # SMARTS matched the SMILES molecule +208: ok 748 # SMARTS matched the SMILES molecule +208: ok 749 # SMARTS matched the SMILES molecule +208: ok 750 # SMARTS matched the SMILES molecule +208: ok 751 # SMARTS matched the SMILES molecule +208: ok 752 # SMARTS matched the SMILES molecule +208: ok 753 # SMARTS matched the SMILES molecule +208: ok 754 # SMARTS matched the SMILES molecule +208: ok 755 # SMARTS matched the SMILES molecule +208: ok 756 # SMARTS matched the SMILES molecule +208: ok 757 # SMARTS matched the SMILES molecule +208: ok 758 # SMARTS matched the SMILES molecule +208: ok 759 # SMARTS matched the SMILES molecule +208: ok 760 # SMARTS matched the SMILES molecule +208: ok 761 # SMARTS matched the SMILES molecule +208: ok 762 # SMARTS matched the SMILES molecule +208: ok 763 # SMARTS matched the SMILES molecule +208: ok 764 # SMARTS matched the SMILES molecule +208: ok 765 # SMARTS matched the SMILES molecule +208: ok 766 # SMARTS matched the SMILES molecule +208: ok 767 # SMARTS matched the SMILES molecule +208: ok 768 # SMARTS matched the SMILES molecule +208: ok 769 # SMARTS matched the SMILES molecule +208: ok 770 # SMARTS matched the SMILES molecule +208: ok 771 # SMARTS matched the SMILES molecule +208: ok 772 # SMARTS matched the SMILES molecule +208: ok 773 # SMARTS matched the SMILES molecule +208: ok 774 # SMARTS matched the SMILES molecule +208: ok 775 # SMARTS matched the SMILES molecule +208: ok 776 # SMARTS matched the SMILES molecule +208: ok 777 # SMARTS matched the SMILES molecule +208: ok 778 # SMARTS matched the SMILES molecule +208: ok 779 # SMARTS matched the SMILES molecule +208: ok 780 # SMARTS matched the SMILES molecule +208: ok 781 # SMARTS matched the SMILES molecule +208: ok 782 # SMARTS matched the SMILES molecule +208: ok 783 # SMARTS matched the SMILES molecule +208: ok 784 # SMARTS matched the SMILES molecule +208: ok 785 # SMARTS matched the SMILES molecule +208: ok 786 # SMARTS matched the SMILES molecule +208: ok 787 # SMARTS matched the SMILES molecule +208: ok 788 # SMARTS matched the SMILES molecule +208: ok 789 # SMARTS matched the SMILES molecule +208: ok 790 # SMARTS matched the SMILES molecule +208: ok 791 # SMARTS matched the SMILES molecule +208: ok 792 # SMARTS matched the SMILES molecule +208: ok 793 # SMARTS matched the SMILES molecule +208: ok 794 # SMARTS matched the SMILES molecule +208: ok 795 # SMARTS matched the SMILES molecule +208: ok 796 # SMARTS matched the SMILES molecule +208: ok 797 # SMARTS matched the SMILES molecule +208: ok 798 # SMARTS matched the SMILES molecule +208: ok 799 # SMARTS matched the SMILES molecule +208: ok 800 # SMARTS matched the SMILES molecule +208: ok 801 # SMARTS matched the SMILES molecule +208: ok 802 # SMARTS matched the SMILES molecule +208: ok 803 # SMARTS matched the SMILES molecule +208: ok 804 # SMARTS matched the SMILES molecule +208: ok 805 # SMARTS matched the SMILES molecule +208: ok 806 # SMARTS matched the SMILES molecule +208: ok 807 # SMARTS matched the SMILES molecule +208: ok 808 # SMARTS matched the SMILES molecule +208: ok 809 # SMARTS matched the SMILES molecule +208: ok 810 # SMARTS matched the SMILES molecule +208: ok 811 # SMARTS matched the SMILES molecule +208: ok 812 # SMARTS matched the SMILES molecule +208: ok 813 # SMARTS matched the SMILES molecule +208: ok 814 # SMARTS matched the SMILES molecule +208: ok 815 # SMARTS matched the SMILES molecule +208: ok 816 # SMARTS matched the SMILES molecule +208: ok 817 # SMARTS matched the SMILES molecule +208: ok 818 # SMARTS matched the SMILES molecule +208: ok 819 # SMARTS matched the SMILES molecule +208: ok 820 # SMARTS matched the SMILES molecule +208: ok 821 # SMARTS matched the SMILES molecule +208: ok 822 # SMARTS matched the SMILES molecule +208: ok 823 # SMARTS matched the SMILES molecule +208: ok 824 # SMARTS matched the SMILES molecule +208: ok 825 # SMARTS matched the SMILES molecule +208: ok 826 # SMARTS matched the SMILES molecule +208: ok 827 # SMARTS matched the SMILES molecule +208: ok 828 # SMARTS matched the SMILES molecule +208: ok 829 # SMARTS matched the SMILES molecule +208: ok 830 # SMARTS matched the SMILES molecule +208: ok 831 # SMARTS matched the SMILES molecule +208: ok 832 # SMARTS matched the SMILES molecule +208: ok 833 # SMARTS matched the SMILES molecule +208: ok 834 # SMARTS matched the SMILES molecule +208: ok 835 # SMARTS matched the SMILES molecule +208: ok 836 # SMARTS matched the SMILES molecule +208: ok 837 # SMARTS matched the SMILES molecule +208: ok 838 # SMARTS matched the SMILES molecule +208: ok 839 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i30_sal.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3i_618.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3z_lir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i40_blz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf +208: ok 840 # SMARTS matched the SMILES molecule +208: ok 841 # SMARTS matched the SMILES molecule +208: ok 842 # SMARTS matched the SMILES molecule +208: ok 843 # SMARTS matched the SMILES molecule +208: ok 844 # SMARTS matched the SMILES molecule +208: ok 845 # SMARTS matched the SMILES molecule +208: ok 846 # SMARTS matched the SMILES molecule +208: ok 847 # SMARTS matched the SMILES molecule +208: ok 848 # SMARTS matched the SMILES molecule +208: ok 849 # SMARTS matched the SMILES molecule +208: ok 850 # SMARTS matched the SMILES molecule +208: ok 851 # SMARTS matched the SMILES molecule +208: ok 852 # SMARTS matched the SMILES molecule +208: ok 853 # SMARTS matched the SMILES molecule +208: ok 854 # SMARTS matched the SMILES molecule +208: ok 855 # SMARTS matched the SMILES molecule +208: ok 856 # SMARTS matched the SMILES molecule +208: ok 857 # SMARTS matched the SMILES molecule +208: ok 858 # SMARTS matched the SMILES molecule +208: ok 859 # SMARTS matched the SMILES molecule +208: ok 860 # SMARTS matched the SMILES molecule +208: ok 861 # SMARTS matched the SMILES molecule +208: ok 862 # SMARTS matched the SMILES molecule +208: ok 863 # SMARTS matched the SMILES molecule +208: ok 864 # SMARTS matched the SMILES molecule +208: ok 865 # SMARTS matched the SMILES molecule +208: ok 866 # SMARTS matched the SMILES molecule +208: ok 867 # SMARTS matched the SMILES molecule +208: ok 868 # SMARTS matched the SMILES molecule +208: ok 869 # SMARTS matched the SMILES molecule +208: ok 870 # SMARTS matched the SMILES molecule +208: ok 871 # SMARTS matched the SMILES molecule +208: ok 872 # SMARTS matched the SMILES molecule +208: ok 873 # SMARTS matched the SMILES molecule +208: ok 874 # SMARTS matched the SMILES molecule +208: ok 875 # SMARTS matched the SMILES molecule +208: ok 876 # SMARTS matched the SMILES molecule +208: ok 877 # SMARTS matched the SMILES molecule +208: ok 878 # SMARTS matched the SMILES molecule +208: ok 879 # SMARTS matched the SMILES molecule +208: ok 880 # SMARTS matched the SMILES molecule +208: ok 881 # SMARTS matched the SMILES molecule +208: ok 882 # SMARTS matched the SMILES molecule +208: ok 883 # SMARTS matched the SMILES molecule +208: ok 884 # SMARTS matched the SMILES molecule +208: ok 885 # SMARTS matched the SMILES molecule +208: ok 886 # SMARTS matched the SMILES molecule +208: ok 887 # SMARTS matched the SMILES molecule +208: ok 888 # SMARTS matched the SMILES molecule +208: ok 889 # SMARTS matched the SMILES molecule +208: ok 890 # SMARTS matched the SMILES molecule +208: ok 891 # SMARTS matched the SMILES molecule +208: ok 892 # SMARTS matched the SMILES molecule +208: ok 893 # SMARTS matched the SMILES molecule +208: ok 894 # SMARTS matched the SMILES molecule +208: ok 895 # SMARTS matched the SMILES molecule +208: ok 896 # SMARTS matched the SMILES molecule +208: ok 897 # SMARTS matched the SMILES molecule +208: ok 898 # SMARTS matched the SMILES molecule +208: ok 899 # SMARTS matched the SMILES molecule +208: ok 900 # SMARTS matched the SMILES molecule +208: ok 901 # SMARTS matched the SMILES molecule +208: ok 902 # SMARTS matched the SMILES molecule +208: ok 903 # SMARTS matched the SMILES molecule +208: ok 904 # SMARTS matched the SMILES molecule +208: ok 905 # SMARTS matched the SMILES molecule +208: ok 906 # SMARTS matched the SMILES molecule +208: ok 907 # SMARTS matched the SMILES molecule +208: ok 908 # SMARTS matched the SMILES molecule +208: ok 909 # SMARTS matched the SMILES molecule +208: ok 910 # SMARTS matched the SMILES molecule +208: ok 911 # SMARTS matched the SMILES molecule +208: ok 912 # SMARTS matched the SMILES molecule +208: ok 913 # SMARTS matched the SMILES molecule +208: ok 914 # SMARTS matched the SMILES molecule +208: ok 915 # SMARTS matched the SMILES molecule +208: ok 916 # SMARTS matched the SMILES molecule +208: ok 917 # SMARTS matched the SMILES molecule +208: ok 918 # SMARTS matched the SMILES molecule +208: ok 919 # SMARTS matched the SMILES molecule +208: ok 920 # SMARTS matched the SMILES molecule +208: ok 921 # SMARTS matched the SMILES molecule +208: ok 922 # SMARTS matched the SMILES molecule +208: ok 923 # SMARTS matched the SMILES molecule +208: ok 924 # SMARTS matched the SMILES molecule +208: ok 925 # SMARTS matched the SMILES molecule +208: ok 926 # SMARTS matched the SMILES molecule +208: ok 927 # SMARTS matched the SMILES molecule +208: ok 928 # SMARTS matched the SMILES molecule +208: ok 929 # SMARTS matched the SMILES molecule +208: ok 930 # SMARTS matched the SMILES molecule +208: ok 931 # SMARTS matched the SMILES molecule +208: ok 932 # SMARTS matched the SMILES molecule +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4u_djr.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5c_ip5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5f_5ip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5j_k05.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i9g_bpi.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ica_2ic.sdf +178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) +178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) +178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) +178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) +178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) +178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) +178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) +178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) +178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) +178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) +178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) +178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) +178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) +178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) +178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) +178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) +178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) +178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) +178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) +178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) +178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) +178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) +178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) +178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) +178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) +178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) +178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) +178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) +178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) +178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) +178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) +178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) +178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) +178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ie0_zid.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieg_fry.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieh_moy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iei_frx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iej_s48.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igx_a1t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igy_a2t.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihq_lg7.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp8.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp9.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihv_gva.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iit_872.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iiv_565.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikg_bto.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilt_nn1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ima_gb4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2imb_ahl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2in6_839.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inx_ffp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inz_ohp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2io6_330.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iok_iok.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipf_ffa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipo_1ip.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iqd_lpa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irv_pgv.sdf +208: ok 933 # SMARTS matched the SMILES molecule +208: ok 934 # SMARTS matched the SMILES molecule +208: ok 935 # SMARTS matched the SMILES molecule +208: ok 936 # SMARTS matched the SMILES molecule +208: ok 937 # SMARTS matched the SMILES molecule +208: ok 938 # SMARTS matched the SMILES molecule +208: ok 939 # SMARTS matched the SMILES molecule +208: ok 940 # SMARTS matched the SMILES molecule +208: ok 941 # SMARTS matched the SMILES molecule +208: ok 942 # SMARTS matched the SMILES molecule +208: ok 943 # SMARTS matched the SMILES molecule +208: ok 944 # SMARTS matched the SMILES molecule +208: ok 945 # SMARTS matched the SMILES molecule +208: ok 946 # SMARTS matched the SMILES molecule +208: ok 947 # SMARTS matched the SMILES molecule +208: ok 948 # SMARTS matched the SMILES molecule +208: ok 949 # SMARTS matched the SMILES molecule +208: ok 950 # SMARTS matched the SMILES molecule +208: ok 951 # SMARTS matched the SMILES molecule +208: ok 952 # SMARTS matched the SMILES molecule +208: ok 953 # SMARTS matched the SMILES molecule +208: ok 954 # SMARTS matched the SMILES molecule +208: ok 955 # SMARTS matched the SMILES molecule +208: ok 956 # SMARTS matched the SMILES molecule +208: ok 957 # SMARTS matched the SMILES molecule +208: ok 958 # SMARTS matched the SMILES molecule +208: ok 959 # SMARTS matched the SMILES molecule +208: ok 960 # SMARTS matched the SMILES molecule +208: ok 961 # SMARTS matched the SMILES molecule +208: ok 962 # SMARTS matched the SMILES molecule +208: ok 963 # SMARTS matched the SMILES molecule +208: ok 964 # SMARTS matched the SMILES molecule +208: ok 965 # SMARTS matched the SMILES molecule +208: ok 966 # SMARTS matched the SMILES molecule +208: ok 967 # SMARTS matched the SMILES molecule +208: ok 968 # SMARTS matched the SMILES molecule +208: ok 969 # SMARTS matched the SMILES molecule +208: ok 970 # SMARTS matched the SMILES molecule +208: ok 971 # SMARTS matched the SMILES molecule +208: ok 972 # SMARTS matched the SMILES molecule +208: ok 973 # SMARTS matched the SMILES molecule +208: ok 974 # SMARTS matched the SMILES molecule +208: ok 975 # SMARTS matched the SMILES molecule +208: ok 976 # SMARTS matched the SMILES molecule +208: ok 977 # SMARTS matched the SMILES molecule +208: ok 978 # SMARTS matched the SMILES molecule +208: ok 979 # SMARTS matched the SMILES molecule +208: ok 980 # SMARTS matched the SMILES molecule +208: ok 981 # SMARTS matched the SMILES molecule +208: ok 982 # SMARTS matched the SMILES molecule +208: ok 983 # SMARTS matched the SMILES molecule +208: ok 984 # SMARTS matched the SMILES molecule +208: ok 985 # SMARTS matched the SMILES molecule +208: ok 986 # SMARTS matched the SMILES molecule +208: ok 987 # SMARTS matched the SMILES molecule +208: ok 988 # SMARTS matched the SMILES molecule +208: ok 989 # SMARTS matched the SMILES molecule +208: ok 990 # SMARTS matched the SMILES molecule +208: ok 991 # SMARTS matched the SMILES molecule +208: ok 992 # SMARTS matched the SMILES molecule +208: ok 993 # SMARTS matched the SMILES molecule +208: ok 994 # SMARTS matched the SMILES molecule +208: 1..994 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irw_nn4.sdf +178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) +178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) +178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) +178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) +178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) +178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) +178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) +178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) +178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) +178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) +178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) +178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) +178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) +178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) +178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) +178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) +178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) +178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) +178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) +178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) +178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) +178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) +178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) +178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) +178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) +178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2is7_2cl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isf_pac.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iso_gff.sdf +202/229 Test #208: test_smilesmatch_1 ............... Passed 4.12 sec +test 218 + Start 218: pytest_distgeom + +218: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" +218: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +218: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isp_ggh.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itm_xul.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ito_ire.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itq_itq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iu3_203.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iux_nxa.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iuz_d1h.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivd_acj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ive_twn.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivi_acw.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivj_bcv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivs_ack.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf +178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) +178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) +178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) +178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) +178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) +178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) +178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) +178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) +178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) +178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) +178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) +178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) +178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) +178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) +178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) +178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) +178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) +178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) +178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) +178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) +178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) +178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) +178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) +178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) +178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) +178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) +178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) +178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) +178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 36 # gradients +178: 1..36 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf +61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwu_np5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izk_gll.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izr_brk.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izs_brq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izu_p01.sdf +218: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j08_irf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j14_gni.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j34_gs6.sdf +203/229 Test #178: test_ffghemical_1 ................ Passed 8.95 sec +test 219 + Start 219: pytest_unique + +219: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" +219: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +219: Test timeout computed to be: 1500 +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j38_gs5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3k_hne.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j47_gdv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4a_oef.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4g_nb1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4i_gsj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4z_626.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j51_dki.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7d_gi1.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7e_gi2.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7f_gi3.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7g_gi4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7h_azf.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7t_274.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7y_e3o.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j94_g15.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j95_gsx.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9f_thv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9y_foo.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jai_cir.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaj_d20.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf +61: 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/build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wkm_pfy.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wks_cb6.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wls_x13.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm3_nfl.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm4_vgj.sdf +61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wmd_zz0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wnz_2op.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo8_077.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo9_023.sdf @@ -139687,67 +141440,12 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wp5_wp5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wp6_wp6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpa_889.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) -178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) -178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) -178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) -178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) -178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) -178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) -178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) -178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) -178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) -178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) -178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) -178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) -178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) -178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) -178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) -178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) -178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) -178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) -178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) -178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) -178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) -178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) -178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) -178: ok 32 # gradients -178: ok 33 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) -178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) -178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) -178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) -178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) -178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) -178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) -178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpb_zzi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpc_wp7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpe_wpe.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpf_wpf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqb_qq1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqo_vgk.sdf -213: ============================== -213: *** Open Babel Warning in InChI code -213: #6 :Accepted unusual valence(s): C(3); -213: ============================== -213: *** Open Babel Warning in InChI code -213: #8 :Salt was disconnected; 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wr6_odt.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wrm_qq3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wsx_nm2.sdf @@ -139755,152 +141453,18 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtd_zzk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wti_wti.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtj_wtj.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) -178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) -178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) -178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) -178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) -178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) -178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) -178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) -178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) -178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) -178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) -178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) -178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) -178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) -178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) -178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) -178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) -178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) -178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) -178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) -178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) -178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) -178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) -178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) -178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) -178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) -178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) -178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) -178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) -178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) -178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) -178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wu1_fgs.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wu4_hbp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wue_kek.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wuf_kem.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wv8_vgn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wvg_tpu.sdf -178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) -178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) -178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) -178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) -178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) -178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) -178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) -178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) -178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) -178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) -178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) -178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) -178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) -178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) -178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) -178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) -178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) -178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) -178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) -178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) -178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) -178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) -178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) -178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) -178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) -178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) -178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) -178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) -178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) -178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) -178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) -178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) -178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) -178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) -178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wwj_y28.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wx9_nge.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxb_dtu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxd_e18.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxg_zzn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxh_zzo.sdf -178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) -178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) -178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) -178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) -178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) -178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) -178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) -178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) -178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) -178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) -178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) -178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) -178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) -178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) -178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) -178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) -178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) -178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) -178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) -178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) -178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) -178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) -178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) -178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) -178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) -178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) -178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) -178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) -178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxi_s30.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxj_rw3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxk_rw4.sdf @@ -139919,12 +141483,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wzi_5fn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x05_x05.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x09_x09.sdf -213: ============================== -213: *** Open Babel Warning in InChI code -213: #30 :Salt was disconnected; -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table04 :Salt was disconnected; 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0h_14t.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0u_x0u.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0v_x0v.sdf @@ -139933,45 +141491,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x15_x15.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1e_x1e.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1h_x1h.sdf -213: 1..34 -213: # molecules converted -213: ok 1 # InChI matched expected -213: ok 2 # InChI matched expected -213: ok 3 # InChI matched expected -213: ok 4 # InChI matched expected -213: ok 5 # InChI matched expected -213: ok 6 # InChI matched expected -213: ok 7 # InChI matched expected -213: ok 8 # InChI matched expected -213: ok 9 # InChI matched expected -213: ok 10 # InChI matched expected -213: ok 11 # InChI matched expected -213: ok 12 # InChI matched expected -213: ok 13 # InChI matched expected -213: ok 14 # InChI matched expected -213: ok 15 # InChI matched expected -213: ok 16 # InChI matched expected -213: ok 17 # InChI matched expected -213: ok 18 # InChI matched expected -213: ok 19 # InChI matched expected -213: ok 20 # InChI matched expected -213: ok 21 # InChI matched expected -213: ok 22 # InChI matched expected -213: ok 23 # InChI matched expected -213: ok 24 # InChI matched expected -213: ok 25 # InChI matched expected -213: ok 26 # InChI matched expected -213: ok 27 # InChI matched expected -213: ok 28 # InChI matched expected -213: ok 29 # InChI matched expected -213: ok 30 # InChI matched expected -213: ok 31 # InChI matched expected -213: ok 32 # InChI matched expected -213: ok 33 # InChI matched expected -213: ok 34 # InChI matched expected -213: 34 molecules compared -213: # 0 # empty molecules skipped -213: 0 failures 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2k_x2k.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2l_x2l.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2m_x2m.sdf @@ -139979,139 +141498,22 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2w_x2w.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x38_ic8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x39_x39.sdf -199/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.84 sec -test 214 - Start 214: pytest_babel - -214: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" -214: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -214: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x3t_gyv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4f_16x.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4z_x4z.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x5o_vsv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x68_cte.sdf -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table09 :Ambiguous stereo: center(s); -178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) -178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) -178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) -178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) -178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) -178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) -178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) -178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) -178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) -178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 34 # gradients -178: ok 35 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) -178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) -178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) -178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) -178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) -178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) -178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) -178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) -178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) -178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) -178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) -178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) -178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) -178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) -178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) -178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) -178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6d_x6d.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6e_ym4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6o_2tc.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7c_kz9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7d_egb.sdf -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table10 :Ambiguous stereo: center(s) -212: 1..44 -212: # molecules converted -212: ok 1 # InChI matched expected -212: ok 2 # InChI matched expected -212: ok 3 # InChI matched expected -212: ok 4 # InChI matched expected -212: ok 5 # InChI matched expected -212: ok 6 # InChI matched expected -212: ok 7 # InChI matched expected -212: ok 8 # InChI matched expected -212: ok 9 # InChI matched expected -212: ok 10 # InChI matched expected -212: ok 11 # InChI matched expected -212: ok 12 # InChI matched expected -212: ok 13 # InChI matched expected -212: ok 14 # InChI matched expected -212: ok 15 # InChI matched expected -212: ok 16 # InChI matched expected -212: ok 17 # InChI matched expected -212: ok 18 # InChI matched expected -212: ok 19 # InChI matched expected -212: ok 20 # InChI matched expected -212: ok 21 # InChI matched expected -212: ok 22 # InChI matched expected -212: ok 23 # InChI matched expected -212: ok 24 # InChI matched expected -212: ok 25 # InChI matched expected -212: ok 26 # ignored empty InChI -212: ok 27 # InChI matched expected -212: ok 28 # InChI matched expected -212: ok 29 # ignored empty InChI -212: ok 30 # InChI matched expected -212: ok 31 # ignored empty InChI -212: ok 32 # InChI matched expected -212: ok 33 # InChI matched expected -212: ok 34 # ignored empty InChI -212: ok 35 # InChI matched expected -212: ok 36 # InChI matched expected -212: ok 37 # InChI matched expected -212: ok 38 # InChI matched expected -212: ok 39 # ignored empty InChI -212: ok 40 # InChI matched expected -212: ok 41 # InChI matched expected -212: ok 42 # ignored empty InChI -212: ok 43 # ignored empty InChI -212: ok 44 # ignored empty InChI -212: 36 molecules compared -212: # 8 # empty molecules skipped -212: 0 failures 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7e_x7e.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7f_824.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7g_pvb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7h_pfn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7s_wzc.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7t_wzb.sdf -200/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 1.04 sec -test 215 - Start 215: pytest_sym - -215: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" -215: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -215: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7u_wza.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x90_eal.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x92_x92.sdf @@ -140127,7 +141529,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xb8_xnw.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xba_571.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbj_xbj.sdf -214: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbl_m7p.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbv_xbv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbw_455.sdf @@ -140137,51 +141538,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xcf_bbq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xch_ckg.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xck_mh4.sdf -178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) -178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) -178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) -178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) -178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) -178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) -178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) -178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) -178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) -178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) -178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) -178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) -178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) -178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) -178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) -178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) -178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) -178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) -178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) -178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) -178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) -178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) -178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) -178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) -178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) -178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) -178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) -178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) -178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) -178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) -178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) -178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd6_xd6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd9_xd9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xda_jps.sdf @@ -140190,7 +141546,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xeg_ci9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xei_ark.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xej_okd.sdf -215: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg4_xc2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec5.sdf @@ -140219,50 +141574,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xm9_lwh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xmy_cdk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xn5_fun.sdf -178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) -178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) -178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) -178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) -178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) -178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) -178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) -178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) -178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) -178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) -178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) -178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) -178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) -178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) -178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) -178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) -178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) -178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) -178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) -178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) -178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) -178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) -178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) -178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) -178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) -178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) -178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) -178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) -178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) -178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) -178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) -178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) -178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) -178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) -178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) -178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xne_ash.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xng_a0h.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xnm_wgz.sdf @@ -140278,12 +141589,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp9_4g8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpa_4g5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpb_4ge.sdf -211: ============================== -211: *** Open Babel Warning in InChI code -211: cancel_charges :Charges neutralized -211: ============================== -211: *** Open Babel Warning in InChI code -211: cuneane :Ambiguous stereo: center(s) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpc_051.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpk_z0m.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpw_otc.sdf @@ -140298,50 +141603,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xuf_tz4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xuj_tz5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xv1_eca.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) -178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) -178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) -178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) -178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) -178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) -178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) -178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) -178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) -178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) -178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) -178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) -178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) -178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) -178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) -178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) -178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) -178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) -178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) -178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) -178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) -178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) -178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) -178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) -178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) -178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) -178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) -178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) -178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) -178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) -178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvd_as6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvn_kls.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvq_9ds.sdf @@ -140364,55 +141625,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzg_vh1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzi_kdm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzj_kfn.sdf -211: ============================== -211: *** Open Babel Warning in InChI code -211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) -211: 1..41 -211: # molecules converted -211: ok 1 # InChI matched expected -211: ok 2 # InChI matched expected -211: ok 3 # InChI matched expected -211: ok 4 # InChI matched expected -211: ok 5 # InChI matched expected -211: ok 6 # InChI matched expected -211: ok 7 # InChI matched expected -211: ok 8 # InChI matched expected -211: ok 9 # InChI matched expected -211: ok 10 # ignored empty InChI -211: ok 11 # ignored empty InChI -211: ok 12 # ignored empty InChI -211: ok 13 # InChI matched expected -211: ok 14 # InChI matched expected -211: ok 15 # InChI matched expected -211: ok 16 # InChI matched expected -211: ok 17 # InChI matched expected -211: ok 18 # InChI matched expected -211: ok 19 # InChI matched expected -211: ok 20 # InChI matched expected -211: ok 21 # InChI matched expected -211: ok 22 # InChI matched expected -211: ok 23 # InChI matched expected -211: ok 24 # InChI matched expected -211: ok 25 # InChI matched expected -211: ok 26 # InChI matched expected -211: ok 27 # ignored empty InChI -211: ok 28 # ignored empty InChI -211: ok 29 # InChI matched expected -211: ok 30 # InChI matched expected -211: ok 31 # InChI matched expected -211: ok 32 # InChI matched expected -211: ok 33 # InChI matched expected -211: ok 34 # InChI matched expected -211: ok 35 # InChI matched expected -211: ok 36 # InChI matched expected -211: ok 37 # InChI matched expected -211: ok 38 # InChI matched expected -211: ok 39 # InChI matched expected -211: ok 40 # InChI matched expected -211: ok 41 # InChI matched expected -211: 36 molecules compared -211: # 5 # empty molecules skipped -211: 0 failures 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y00_y00.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y02_whj.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y04_68h.sdf @@ -140420,13 +141632,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1d_34f.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1o_t26.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1w_849.sdf -201/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.96 sec -test 216 - Start 216: pytest_smartssym - -216: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" -216: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -216: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1x_845.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2b_mhi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2f_yi1.sdf @@ -140438,53 +141643,27 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5g_fjd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5h_y5h.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5k_ycu.sdf -178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) -178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) -178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) -178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) -178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) -178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) -178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) -178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) -178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) -178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) -178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) -178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) -178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) -178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) -178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) -178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) -178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) -178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) -178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) -178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) -178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) -178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) -178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) -178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) -178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) -178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) -178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) -178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) -178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) -178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) -178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5l_ro8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y60_m8f.sdf +219: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stdin = io.open(p2cwrite, 'wb', bufsize) +219: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stdout = io.open(c2pread, 'rb', bufsize) +219: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +219: self.stderr = io.open(errread, 'rb', bufsize) +219: . +219: ---------------------------------------------------------------------- +219: Ran 1 test in 4.234s +219: +219: OK +219: +205/229 Test #219: pytest_unique .................... Passed 5.15 sec +test 221 + Start 221: pytest_pdbformat + +221: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" +221: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +221: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y66_n04.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y67_n21.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y68_t04.sdf @@ -140498,7 +141677,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y81_931.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y88_2er.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y91_98j.sdf -216: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yac_937.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yak_osv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yb9_ha0.sdf @@ -140517,53 +141695,9 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yct_pli.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycw_cau.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycz_i32.sdf +221: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydf_io3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydi_ydi.sdf -178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) -178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) -178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) -178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) -178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) -178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) -178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) -178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) -178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) -178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) -178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) -178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) -178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) -178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) -178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) -178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) -178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) -178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) -178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) -178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) -178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) -178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) -178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) -178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) -178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) -178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) -178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) -178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) -178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydj_ydj.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydk_ydk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydm_slc.sdf @@ -140595,50 +141729,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ylq_ylq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yly_su4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym4_4ym.sdf -178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) -178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) -178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) -178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) -178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) -178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) -178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) -178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) -178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) -178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) -178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) -178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) -178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) -178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) -178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) -178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) -178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) -178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) -178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) -178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) -178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) -178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) -178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) -178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) -178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) -178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) -178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) -178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) -178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) -178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) -178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) -178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) -178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) -178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym5_ym5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym8_ym8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ynf_whu.sdf @@ -140666,51 +141756,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4z_sc0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z50_028.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z52_h23.sdf -178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) -178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) -178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) -178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) -178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) -178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) -178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) -178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) -178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) -178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) -178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) -178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) -178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) -178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) -178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) -178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) -178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) -178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) -178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) -178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) -178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) -178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) -178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) -178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) -178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) -178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z5u_faj.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z60_p3y.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z68_til.sdf @@ -140751,62 +141796,11 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zfx_yr3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zga_ydp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi5_3l1.sdf -178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) -178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) -178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) -178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) -178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) -178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) -178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) -178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) -178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) -178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) -178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) -178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) -178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) -178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) -178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) -178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) -178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) -178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) -178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) -178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) -178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) -178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) -178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) -178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) -178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) -178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) -178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) -178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) -178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 36 # gradients -178: 1..36 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi6_3d1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi8_sdt.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zia_cl9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zir_nh7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zis_nh8.sdf -202/229 Test #178: test_ffghemical_1 ................ Passed 13.97 sec -test 217 - Start 217: pytest_fastsearch - -217: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" -217: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -217: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ziz_ad3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjf_bsu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjv_ct4.sdf @@ -140822,7 +141816,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmb_pxb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmh_nya.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmi_tt2.sdf -217: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmj_mi4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmm_35b.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zn7_410.sdf @@ -140873,6 +141866,25 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aav_a2c.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3abt_2pf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3abu_12f.sdf +221: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stdin = io.open(p2cwrite, 'wb', bufsize) +221: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stdout = io.open(c2pread, 'rb', bufsize) +221: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +221: self.stderr = io.open(errread, 'rb', bufsize) +221: . +221: ---------------------------------------------------------------------- +221: Ran 1 test in 0.389s +221: +221: OK +221: +206/229 Test #221: pytest_pdbformat ................. Passed 1.10 sec +test 222 + Start 222: pytest_RInChI + +222: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" +222: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +222: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac1_kzi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac2_kse.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac3_ksh.sdf @@ -140904,6 +141916,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anq_ehb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anr_hrm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ans_s38.sdf +222: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ant_s82.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao2_avx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao3_bmc.sdf @@ -140921,99 +141934,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqa_byh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqc_2de.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ar7_tg1.sdf -208: ok 95 # SMARTS matched the SMILES molecule -208: ok 96 # SMARTS matched the SMILES molecule -208: ok 97 # SMARTS matched the SMILES molecule -208: ok 98 # SMARTS matched the SMILES molecule -208: ok 99 # SMARTS matched the SMILES molecule -208: ok 100 # SMARTS matched the SMILES molecule -208: ok 101 # SMARTS matched the SMILES molecule -208: ok 102 # SMARTS matched the SMILES molecule -208: ok 103 # SMARTS matched the SMILES molecule -208: ok 104 # SMARTS matched the SMILES molecule -208: ok 105 # SMARTS matched the SMILES molecule -208: ok 106 # SMARTS matched the SMILES molecule -208: ok 107 # SMARTS matched the SMILES molecule -208: ok 108 # SMARTS matched the SMILES molecule -208: ok 109 # SMARTS matched the SMILES molecule -208: ok 110 # SMARTS matched the SMILES molecule -208: ok 111 # SMARTS matched the SMILES molecule -208: ok 112 # SMARTS matched the SMILES molecule -208: ok 113 # SMARTS matched the SMILES molecule -208: ok 114 # SMARTS matched the SMILES molecule -208: ok 115 # SMARTS matched the SMILES molecule -208: ok 116 # SMARTS matched the SMILES molecule -208: ok 117 # SMARTS matched the SMILES molecule -208: ok 118 # SMARTS matched the SMILES molecule -208: ok 119 # SMARTS matched the SMILES molecule -208: ok 120 # SMARTS matched the SMILES molecule -208: ok 121 # SMARTS matched the SMILES molecule -208: ok 122 # SMARTS matched the SMILES molecule -208: ok 123 # SMARTS matched the SMILES molecule -208: ok 124 # SMARTS matched the SMILES molecule -208: ok 125 # SMARTS matched the SMILES molecule -208: ok 126 # SMARTS matched the SMILES molecule -208: ok 127 # SMARTS matched the SMILES molecule -208: ok 128 # SMARTS matched the SMILES molecule -208: ok 129 # SMARTS matched the SMILES molecule -208: ok 130 # SMARTS matched the SMILES molecule -208: ok 131 # SMARTS matched the SMILES molecule -208: ok 132 # SMARTS matched the SMILES molecule -208: ok 133 # SMARTS matched the SMILES molecule -208: ok 134 # SMARTS matched the SMILES molecule -208: ok 135 # SMARTS matched the SMILES molecule -208: ok 136 # SMARTS matched the SMILES molecule -208: ok 137 # SMARTS matched the SMILES molecule -208: ok 138 # SMARTS matched the SMILES molecule -208: ok 139 # SMARTS matched the SMILES molecule -208: ok 140 # SMARTS matched the SMILES molecule -208: ok 141 # SMARTS matched the SMILES molecule -208: ok 142 # SMARTS matched the SMILES molecule -208: ok 143 # SMARTS matched the SMILES molecule -208: ok 144 # SMARTS matched the SMILES molecule -208: ok 145 # SMARTS matched the SMILES molecule -208: ok 146 # SMARTS matched the SMILES molecule -208: ok 147 # SMARTS matched the SMILES molecule -208: ok 148 # SMARTS matched the SMILES molecule -208: ok 149 # SMARTS matched the SMILES molecule -208: ok 150 # SMARTS matched the SMILES molecule -208: ok 151 # SMARTS matched the SMILES molecule -208: ok 152 # SMARTS matched the SMILES molecule -208: ok 153 # SMARTS matched the SMILES molecule -208: ok 154 # SMARTS matched the SMILES molecule -208: ok 155 # SMARTS matched the SMILES molecule -208: ok 156 # SMARTS matched the SMILES molecule -208: ok 157 # SMARTS matched the SMILES molecule -208: ok 158 # SMARTS matched the SMILES molecule -208: ok 159 # SMARTS matched the SMILES molecule -208: ok 160 # SMARTS matched the SMILES molecule -208: ok 161 # SMARTS matched the SMILES molecule -208: ok 162 # SMARTS matched the SMILES molecule -208: ok 163 # SMARTS matched the SMILES molecule -208: ok 164 # SMARTS matched the SMILES molecule -208: ok 165 # SMARTS matched the SMILES molecule -208: ok 166 # SMARTS matched the SMILES molecule -208: ok 167 # SMARTS matched the SMILES molecule -208: ok 168 # SMARTS matched the SMILES molecule -208: ok 169 # SMARTS matched the SMILES molecule -208: ok 170 # SMARTS matched the SMILES molecule -208: ok 171 # SMARTS matched the SMILES molecule -208: ok 172 # SMARTS matched the SMILES molecule -208: ok 173 # SMARTS matched the SMILES molecule -208: ok 174 # SMARTS matched the SMILES molecule -208: ok 175 # SMARTS matched the SMILES molecule -208: ok 176 # SMARTS matched the SMILES molecule -208: ok 177 # SMARTS matched the SMILES molecule -208: ok 178 # SMARTS matched the SMILES molecule -208: ok 179 # SMARTS matched the SMILES molecule -208: ok 180 # SMARTS matched the SMILES molecule -208: ok 181 # SMARTS matched the SMILES molecule -208: ok 182 # SMARTS matched the SMILES molecule -208: ok 183 # SMARTS matched the SMILES molecule -208: ok 184 # SMARTS matched the SMILES molecule -208: ok 185 # SMARTS matched the SMILES molecule -208: ok 186 # SMARTS matched the SMILES molecule -208: ok 187 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ara_mkh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3arn_msj.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asj_xym.sdf @@ -141031,99 +141951,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax7_xax.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax8_eim.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3axw_tid.sdf -208: ok 188 # SMARTS matched the SMILES molecule -208: ok 189 # SMARTS matched the SMILES molecule -208: ok 190 # SMARTS matched the SMILES molecule -208: ok 191 # SMARTS matched the SMILES molecule -208: ok 192 # SMARTS matched the SMILES molecule -208: ok 193 # SMARTS matched the SMILES molecule -208: ok 194 # SMARTS matched the SMILES molecule -208: ok 195 # SMARTS matched the SMILES molecule -208: ok 196 # SMARTS matched the SMILES molecule -208: ok 197 # SMARTS matched the SMILES molecule -208: ok 198 # SMARTS matched the SMILES molecule -208: ok 199 # SMARTS matched the SMILES molecule -208: ok 200 # SMARTS matched the SMILES molecule -208: ok 201 # SMARTS matched the SMILES molecule -208: ok 202 # SMARTS matched the SMILES molecule -208: ok 203 # SMARTS matched the SMILES molecule -208: ok 204 # SMARTS matched the SMILES molecule -208: ok 205 # SMARTS matched the SMILES molecule -208: ok 206 # SMARTS matched the SMILES molecule -208: ok 207 # SMARTS matched the SMILES molecule -208: ok 208 # SMARTS matched the SMILES molecule -208: ok 209 # SMARTS matched the SMILES molecule -208: ok 210 # SMARTS matched the SMILES molecule -208: ok 211 # SMARTS matched the SMILES molecule -208: ok 212 # SMARTS matched the SMILES molecule -208: ok 213 # SMARTS matched the SMILES molecule -208: ok 214 # SMARTS matched the SMILES molecule -208: ok 215 # SMARTS matched the SMILES molecule -208: ok 216 # SMARTS matched the SMILES molecule -208: ok 217 # SMARTS matched the SMILES molecule -208: ok 218 # SMARTS matched the SMILES molecule -208: ok 219 # SMARTS matched the SMILES molecule -208: ok 220 # SMARTS matched the SMILES molecule -208: ok 221 # SMARTS matched the SMILES molecule -208: ok 222 # SMARTS matched the SMILES molecule -208: ok 223 # SMARTS matched the SMILES molecule -208: ok 224 # SMARTS matched the SMILES molecule -208: ok 225 # SMARTS matched the SMILES molecule -208: ok 226 # SMARTS matched the SMILES molecule -208: ok 227 # SMARTS matched the SMILES molecule -208: ok 228 # SMARTS matched the SMILES molecule -208: ok 229 # SMARTS matched the SMILES molecule -208: ok 230 # SMARTS matched the SMILES molecule -208: ok 231 # SMARTS matched the SMILES molecule -208: ok 232 # SMARTS matched the SMILES molecule -208: ok 233 # SMARTS matched the SMILES molecule -208: ok 234 # SMARTS matched the SMILES molecule -208: ok 235 # SMARTS matched the SMILES molecule -208: ok 236 # SMARTS matched the SMILES molecule -208: ok 237 # SMARTS matched the SMILES molecule -208: ok 238 # SMARTS matched the SMILES molecule -208: ok 239 # SMARTS matched the SMILES molecule -208: ok 240 # SMARTS matched the SMILES molecule -208: ok 241 # SMARTS matched the SMILES molecule -208: ok 242 # SMARTS matched the SMILES molecule -208: ok 243 # SMARTS matched the SMILES molecule -208: ok 244 # SMARTS matched the SMILES molecule -208: ok 245 # SMARTS matched the SMILES molecule -208: ok 246 # SMARTS matched the SMILES molecule -208: ok 247 # SMARTS matched the SMILES molecule -208: ok 248 # SMARTS matched the SMILES molecule -208: ok 249 # SMARTS matched the SMILES molecule -208: ok 250 # SMARTS matched the SMILES molecule -208: ok 251 # SMARTS matched the SMILES molecule -208: ok 252 # SMARTS matched the SMILES molecule -208: ok 253 # SMARTS matched the SMILES molecule -208: ok 254 # SMARTS matched the SMILES molecule -208: ok 255 # SMARTS matched the SMILES molecule -208: ok 256 # SMARTS matched the SMILES molecule -208: ok 257 # SMARTS matched the SMILES molecule -208: ok 258 # SMARTS matched the SMILES molecule -208: ok 259 # SMARTS matched the SMILES molecule -208: ok 260 # SMARTS matched the SMILES molecule -208: ok 261 # SMARTS matched the SMILES molecule -208: ok 262 # SMARTS matched the SMILES molecule -208: ok 263 # SMARTS matched the SMILES molecule -208: ok 264 # SMARTS matched the SMILES molecule -208: ok 265 # SMARTS matched the SMILES molecule -208: ok 266 # SMARTS matched the SMILES molecule -208: ok 267 # SMARTS matched the SMILES molecule -208: ok 268 # SMARTS matched the SMILES molecule -208: ok 269 # SMARTS matched the SMILES molecule -208: ok 270 # SMARTS matched the SMILES molecule -208: ok 271 # SMARTS matched the SMILES molecule -208: ok 272 # SMARTS matched the SMILES molecule -208: ok 273 # SMARTS matched the SMILES molecule -208: ok 274 # SMARTS matched the SMILES molecule -208: ok 275 # SMARTS matched the SMILES molecule -208: ok 276 # SMARTS matched the SMILES molecule -208: ok 277 # SMARTS matched the SMILES molecule -208: ok 278 # SMARTS matched the SMILES molecule -208: ok 279 # SMARTS matched the SMILES molecule -208: ok 280 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az1_ds2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az2_ds3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az3_ds6.sdf @@ -141132,99 +141959,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b05_fnr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0q_mc5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0t_mcz.sdf -208: ok 281 # SMARTS matched the SMILES molecule -208: ok 282 # SMARTS matched the SMILES molecule -208: ok 283 # SMARTS matched the SMILES molecule -208: ok 284 # SMARTS matched the SMILES molecule -208: ok 285 # SMARTS matched the SMILES molecule -208: ok 286 # SMARTS matched the SMILES molecule -208: ok 287 # SMARTS matched the SMILES molecule -208: ok 288 # SMARTS matched the SMILES molecule -208: ok 289 # SMARTS matched the SMILES molecule -208: ok 290 # SMARTS matched the SMILES molecule -208: ok 291 # SMARTS matched the SMILES molecule -208: ok 292 # SMARTS matched the SMILES molecule -208: ok 293 # SMARTS matched the SMILES molecule -208: ok 294 # SMARTS matched the SMILES molecule -208: ok 295 # SMARTS matched the SMILES molecule -208: ok 296 # SMARTS matched the SMILES molecule -208: ok 297 # SMARTS matched the SMILES molecule -208: ok 298 # SMARTS matched the SMILES molecule -208: ok 299 # SMARTS matched the SMILES molecule -208: ok 300 # SMARTS matched the SMILES molecule -208: ok 301 # SMARTS matched the SMILES molecule -208: ok 302 # SMARTS matched the SMILES molecule -208: ok 303 # SMARTS matched the SMILES molecule -208: ok 304 # SMARTS matched the SMILES molecule -208: ok 305 # SMARTS matched the SMILES molecule -208: ok 306 # SMARTS matched the SMILES molecule -208: ok 307 # SMARTS matched the SMILES molecule -208: ok 308 # SMARTS matched the SMILES molecule -208: ok 309 # SMARTS matched the SMILES molecule -208: ok 310 # SMARTS matched the SMILES molecule -208: ok 311 # SMARTS matched the SMILES molecule -208: ok 312 # SMARTS matched the SMILES molecule -208: ok 313 # SMARTS matched the SMILES molecule -208: ok 314 # SMARTS matched the SMILES molecule -208: ok 315 # SMARTS matched the SMILES molecule -208: ok 316 # SMARTS matched the SMILES molecule -208: ok 317 # SMARTS matched the SMILES molecule -208: ok 318 # SMARTS matched the SMILES molecule -208: ok 319 # SMARTS matched the SMILES molecule -208: ok 320 # SMARTS matched the SMILES molecule -208: ok 321 # SMARTS matched the SMILES molecule -208: ok 322 # SMARTS matched the SMILES molecule -208: ok 323 # SMARTS matched the SMILES molecule -208: ok 324 # SMARTS matched the SMILES molecule -208: ok 325 # SMARTS matched the SMILES molecule -208: ok 326 # SMARTS matched the SMILES molecule -208: ok 327 # SMARTS matched the SMILES molecule -208: ok 328 # SMARTS matched the SMILES molecule -208: ok 329 # SMARTS matched the SMILES molecule -208: ok 330 # SMARTS matched the SMILES molecule -208: ok 331 # SMARTS matched the SMILES molecule -208: ok 332 # SMARTS matched the SMILES molecule -208: ok 333 # SMARTS matched the SMILES molecule -208: ok 334 # SMARTS matched the SMILES molecule -208: ok 335 # SMARTS matched the SMILES molecule -208: ok 336 # SMARTS matched the SMILES molecule -208: ok 337 # SMARTS matched the SMILES molecule -208: ok 338 # SMARTS matched the SMILES molecule -208: ok 339 # SMARTS matched the SMILES molecule -208: ok 340 # SMARTS matched the SMILES molecule -208: ok 341 # SMARTS matched the SMILES molecule -208: ok 342 # SMARTS matched the SMILES molecule -208: ok 343 # SMARTS matched the SMILES molecule -208: ok 344 # SMARTS matched the SMILES molecule -208: ok 345 # SMARTS matched the SMILES molecule -208: ok 346 # SMARTS matched the SMILES molecule -208: ok 347 # SMARTS matched the SMILES molecule -208: ok 348 # SMARTS matched the SMILES molecule -208: ok 349 # SMARTS matched the SMILES molecule -208: ok 350 # SMARTS matched the SMILES molecule -208: ok 351 # SMARTS matched the SMILES molecule -208: ok 352 # SMARTS matched the SMILES molecule -208: ok 353 # SMARTS matched the SMILES molecule -208: ok 354 # SMARTS matched the SMILES molecule -208: ok 355 # SMARTS matched the SMILES molecule -208: ok 356 # SMARTS matched the SMILES molecule -208: ok 357 # SMARTS matched the SMILES molecule -208: ok 358 # SMARTS matched the SMILES molecule -208: ok 359 # SMARTS matched the SMILES molecule -208: ok 360 # SMARTS matched the SMILES molecule -208: ok 361 # SMARTS matched the SMILES molecule -208: ok 362 # SMARTS matched the SMILES molecule -208: ok 363 # SMARTS matched the SMILES molecule -208: ok 364 # SMARTS matched the SMILES molecule -208: ok 365 # SMARTS matched the SMILES molecule -208: ok 366 # SMARTS matched the SMILES molecule -208: ok 367 # SMARTS matched the SMILES molecule -208: ok 368 # SMARTS matched the SMILES molecule -208: ok 369 # SMARTS matched the SMILES molecule -208: ok 370 # SMARTS matched the SMILES molecule -208: ok 371 # SMARTS matched the SMILES molecule -208: ok 372 # SMARTS matched the SMILES molecule -208: ok 373 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0w_dgx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b1m_krc.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b29_lsm.sdf @@ -141242,99 +141976,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b6h_mxd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7d_cni.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7j_jug.sdf -208: ok 374 # SMARTS matched the SMILES molecule -208: ok 375 # SMARTS matched the SMILES molecule -208: ok 376 # SMARTS matched the SMILES molecule -208: ok 377 # SMARTS matched the SMILES molecule -208: ok 378 # SMARTS matched the SMILES molecule -208: ok 379 # SMARTS matched the SMILES molecule -208: ok 380 # SMARTS matched the SMILES molecule -208: ok 381 # SMARTS matched the SMILES molecule -208: ok 382 # SMARTS matched the SMILES molecule -208: ok 383 # SMARTS matched the SMILES molecule -208: ok 384 # SMARTS matched the SMILES molecule -208: ok 385 # SMARTS matched the SMILES molecule -208: ok 386 # SMARTS matched the SMILES molecule -208: ok 387 # SMARTS matched the SMILES molecule -208: ok 388 # SMARTS matched the SMILES molecule -208: ok 389 # SMARTS matched the SMILES molecule -208: ok 390 # SMARTS matched the SMILES molecule -208: ok 391 # SMARTS matched the SMILES molecule -208: ok 392 # SMARTS matched the SMILES molecule -208: ok 393 # SMARTS matched the SMILES molecule -208: ok 394 # SMARTS matched the SMILES molecule -208: ok 395 # SMARTS matched the SMILES molecule -208: ok 396 # SMARTS matched the SMILES molecule -208: ok 397 # SMARTS matched the SMILES molecule -208: ok 398 # SMARTS matched the SMILES molecule -208: ok 399 # SMARTS matched the SMILES molecule -208: ok 400 # SMARTS matched the SMILES molecule -208: ok 401 # SMARTS matched the SMILES molecule -208: ok 402 # SMARTS matched the SMILES molecule -208: ok 403 # SMARTS matched the SMILES molecule -208: ok 404 # SMARTS matched the SMILES molecule -208: ok 405 # SMARTS matched the SMILES molecule -208: ok 406 # SMARTS matched the SMILES molecule -208: ok 407 # SMARTS matched the SMILES molecule -208: ok 408 # SMARTS matched the SMILES molecule -208: ok 409 # SMARTS matched the SMILES molecule -208: ok 410 # SMARTS matched the SMILES molecule -208: ok 411 # SMARTS matched the SMILES molecule -208: ok 412 # SMARTS matched the SMILES molecule -208: ok 413 # SMARTS matched the SMILES molecule -208: ok 414 # SMARTS matched the SMILES molecule -208: ok 415 # SMARTS matched the SMILES molecule -208: ok 416 # SMARTS matched the SMILES molecule -208: ok 417 # SMARTS matched the SMILES molecule -208: ok 418 # SMARTS matched the SMILES molecule -208: ok 419 # SMARTS matched the SMILES molecule -208: ok 420 # SMARTS matched the SMILES molecule -208: ok 421 # SMARTS matched the SMILES molecule -208: ok 422 # SMARTS matched the SMILES molecule -208: ok 423 # SMARTS matched the SMILES molecule -208: ok 424 # SMARTS matched the SMILES molecule -208: ok 425 # SMARTS matched the SMILES molecule -208: ok 426 # SMARTS matched the SMILES molecule -208: ok 427 # SMARTS matched the SMILES molecule -208: ok 428 # SMARTS matched the SMILES molecule -208: ok 429 # SMARTS matched the SMILES molecule -208: ok 430 # SMARTS matched the SMILES molecule -208: ok 431 # SMARTS matched the SMILES molecule -208: ok 432 # SMARTS matched the SMILES molecule -208: ok 433 # SMARTS matched the SMILES molecule -208: ok 434 # SMARTS matched the SMILES molecule -208: ok 435 # SMARTS matched the SMILES molecule -208: ok 436 # SMARTS matched the SMILES molecule -208: ok 437 # SMARTS matched the SMILES molecule -208: ok 438 # SMARTS matched the SMILES molecule -208: ok 439 # SMARTS matched the SMILES molecule -208: ok 440 # SMARTS matched the SMILES molecule -208: ok 441 # SMARTS matched the SMILES molecule -208: ok 442 # SMARTS matched the SMILES molecule -208: ok 443 # SMARTS matched the SMILES molecule -208: ok 444 # SMARTS matched the SMILES molecule -208: ok 445 # SMARTS matched the SMILES molecule -208: ok 446 # SMARTS matched the SMILES molecule -208: ok 447 # SMARTS matched the SMILES molecule -208: ok 448 # SMARTS matched the SMILES molecule -208: ok 449 # SMARTS matched the SMILES molecule -208: ok 450 # SMARTS matched the SMILES molecule -208: ok 451 # SMARTS matched the SMILES molecule -208: ok 452 # SMARTS matched the SMILES molecule -208: ok 453 # SMARTS matched the SMILES molecule -208: ok 454 # SMARTS matched the SMILES molecule -208: ok 455 # SMARTS matched the SMILES molecule -208: ok 456 # SMARTS matched the SMILES molecule -208: ok 457 # SMARTS matched the SMILES molecule -208: ok 458 # SMARTS matched the SMILES molecule -208: ok 459 # SMARTS matched the SMILES molecule -208: ok 460 # SMARTS matched the SMILES molecule -208: ok 461 # SMARTS matched the SMILES molecule -208: ok 462 # SMARTS matched the SMILES molecule -208: ok 463 # SMARTS matched the SMILES molecule -208: ok 464 # SMARTS matched the SMILES molecule -208: ok 465 # SMARTS matched the SMILES molecule -208: ok 466 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7u_kel.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8q_900.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8r_887.sdf @@ -141345,99 +141986,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9j_290.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9m_azz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9x_nos.sdf -208: ok 467 # SMARTS matched the SMILES molecule -208: ok 468 # SMARTS matched the SMILES molecule -208: ok 469 # SMARTS matched the SMILES molecule -208: ok 470 # SMARTS matched the SMILES molecule -208: ok 471 # SMARTS matched the SMILES molecule -208: ok 472 # SMARTS matched the SMILES molecule -208: ok 473 # SMARTS matched the SMILES molecule -208: ok 474 # SMARTS matched the SMILES molecule -208: ok 475 # SMARTS matched the SMILES molecule -208: ok 476 # SMARTS matched the SMILES molecule -208: ok 477 # SMARTS matched the SMILES molecule -208: ok 478 # SMARTS matched the SMILES molecule -208: ok 479 # SMARTS matched the SMILES molecule -208: ok 480 # SMARTS matched the SMILES molecule -208: ok 481 # SMARTS matched the SMILES molecule -208: ok 482 # SMARTS matched the SMILES molecule -208: ok 483 # SMARTS matched the SMILES molecule -208: ok 484 # SMARTS matched the SMILES molecule -208: ok 485 # SMARTS matched the SMILES molecule -208: ok 486 # SMARTS matched the SMILES molecule -208: ok 487 # SMARTS matched the SMILES molecule -208: ok 488 # SMARTS matched the SMILES molecule -208: ok 489 # SMARTS matched the SMILES molecule -208: ok 490 # SMARTS matched the SMILES molecule -208: ok 491 # SMARTS matched the SMILES molecule -208: ok 492 # SMARTS matched the SMILES molecule -208: ok 493 # SMARTS matched the SMILES molecule -208: ok 494 # SMARTS matched the SMILES molecule -208: ok 495 # SMARTS matched the SMILES molecule -208: ok 496 # SMARTS matched the SMILES molecule -208: ok 497 # SMARTS matched the SMILES molecule -208: ok 498 # SMARTS matched the SMILES molecule -208: ok 499 # SMARTS matched the SMILES molecule -208: ok 500 # SMARTS matched the SMILES molecule -208: ok 501 # SMARTS matched the SMILES molecule -208: ok 502 # SMARTS matched the SMILES molecule -208: ok 503 # SMARTS matched the SMILES molecule -208: ok 504 # SMARTS matched the SMILES molecule -208: ok 505 # SMARTS matched the SMILES molecule -208: ok 506 # SMARTS matched the SMILES molecule -208: ok 507 # SMARTS matched the SMILES molecule -208: ok 508 # SMARTS matched the SMILES molecule -208: ok 509 # SMARTS matched the SMILES molecule -208: ok 510 # SMARTS matched the SMILES molecule -208: ok 511 # SMARTS matched the SMILES molecule -208: ok 512 # SMARTS matched the SMILES molecule -208: ok 513 # SMARTS matched the SMILES molecule -208: ok 514 # SMARTS matched the SMILES molecule -208: ok 515 # SMARTS matched the SMILES molecule -208: ok 516 # SMARTS matched the SMILES molecule -208: ok 517 # SMARTS matched the SMILES molecule -208: ok 518 # SMARTS matched the SMILES molecule -208: ok 519 # SMARTS matched the SMILES molecule -208: ok 520 # SMARTS matched the SMILES molecule -208: ok 521 # SMARTS matched the SMILES molecule -208: ok 522 # SMARTS matched the SMILES molecule -208: ok 523 # SMARTS matched the SMILES molecule -208: ok 524 # SMARTS matched the SMILES molecule -208: ok 525 # SMARTS matched the SMILES molecule -208: ok 526 # SMARTS matched the SMILES molecule -208: ok 527 # SMARTS matched the SMILES molecule -208: ok 528 # SMARTS matched the SMILES molecule -208: ok 529 # SMARTS matched the SMILES molecule -208: ok 530 # SMARTS matched the SMILES molecule -208: ok 531 # SMARTS matched the SMILES molecule -208: ok 532 # SMARTS matched the SMILES molecule -208: ok 533 # SMARTS matched the SMILES molecule -208: ok 534 # SMARTS matched the SMILES molecule -208: ok 535 # SMARTS matched the SMILES molecule -208: ok 536 # SMARTS matched the SMILES molecule -208: ok 537 # SMARTS matched the SMILES molecule -208: ok 538 # SMARTS matched the SMILES molecule -208: ok 539 # SMARTS matched the SMILES molecule -208: ok 540 # SMARTS matched the SMILES molecule -208: ok 541 # SMARTS matched the SMILES molecule -208: ok 542 # SMARTS matched the SMILES molecule -208: ok 543 # SMARTS matched the SMILES molecule -208: ok 544 # SMARTS matched the SMILES molecule -208: ok 545 # SMARTS matched the SMILES molecule -208: ok 546 # SMARTS matched the SMILES molecule -208: ok 547 # SMARTS matched the SMILES molecule -208: ok 548 # SMARTS matched the SMILES molecule -208: ok 549 # SMARTS matched the SMILES molecule -208: ok 550 # SMARTS matched the SMILES molecule -208: ok 551 # SMARTS matched the SMILES molecule -208: ok 552 # SMARTS matched the SMILES molecule -208: ok 553 # SMARTS matched the SMILES molecule -208: ok 554 # SMARTS matched the SMILES molecule -208: ok 555 # SMARTS matched the SMILES molecule -208: ok 556 # SMARTS matched the SMILES molecule -208: ok 557 # SMARTS matched the SMILES molecule -208: ok 558 # SMARTS matched the SMILES molecule -208: ok 559 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba8_3b8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba9_3b9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3baa_3ba.sdf @@ -141445,99 +141993,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bbt_fmm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc3_opt.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc5_zaa.sdf -208: ok 560 # SMARTS matched the SMILES molecule -208: ok 561 # SMARTS matched the SMILES molecule -208: ok 562 # SMARTS matched the SMILES molecule -208: ok 563 # SMARTS matched the SMILES molecule -208: ok 564 # SMARTS matched the SMILES molecule -208: ok 565 # SMARTS matched the SMILES molecule -208: ok 566 # SMARTS matched the SMILES molecule -208: ok 567 # SMARTS matched the SMILES molecule -208: ok 568 # SMARTS matched the SMILES molecule -208: ok 569 # SMARTS matched the SMILES molecule -208: ok 570 # SMARTS matched the SMILES molecule -208: ok 571 # SMARTS matched the SMILES molecule -208: ok 572 # SMARTS matched the SMILES molecule -208: ok 573 # SMARTS matched the SMILES molecule -208: ok 574 # SMARTS matched the SMILES molecule -208: ok 575 # SMARTS matched the SMILES molecule -208: ok 576 # SMARTS matched the SMILES molecule -208: ok 577 # SMARTS matched the SMILES molecule -208: ok 578 # SMARTS matched the SMILES molecule -208: ok 579 # SMARTS matched the SMILES molecule -208: ok 580 # SMARTS matched the SMILES molecule -208: ok 581 # SMARTS matched the SMILES molecule -208: ok 582 # SMARTS matched the SMILES molecule -208: ok 583 # SMARTS matched the SMILES molecule -208: ok 584 # SMARTS matched the SMILES molecule -208: ok 585 # SMARTS matched the SMILES molecule -208: ok 586 # SMARTS matched the SMILES molecule -208: ok 587 # SMARTS matched the SMILES molecule -208: ok 588 # SMARTS matched the SMILES molecule -208: ok 589 # SMARTS matched the SMILES molecule -208: ok 590 # SMARTS matched the SMILES molecule -208: ok 591 # SMARTS matched the SMILES molecule -208: ok 592 # SMARTS matched the SMILES molecule -208: ok 593 # SMARTS matched the SMILES molecule -208: ok 594 # SMARTS matched the SMILES molecule -208: ok 595 # SMARTS matched the SMILES molecule -208: ok 596 # SMARTS matched the SMILES molecule -208: ok 597 # SMARTS matched the SMILES molecule -208: ok 598 # SMARTS matched the SMILES molecule -208: ok 599 # SMARTS matched the SMILES molecule -208: ok 600 # SMARTS matched the SMILES molecule -208: ok 601 # SMARTS matched the SMILES molecule -208: ok 602 # SMARTS matched the SMILES molecule -208: ok 603 # SMARTS matched the SMILES molecule -208: ok 604 # SMARTS matched the SMILES molecule -208: ok 605 # SMARTS matched the SMILES molecule -208: ok 606 # SMARTS matched the SMILES molecule -208: ok 607 # SMARTS matched the SMILES molecule -208: ok 608 # SMARTS matched the SMILES molecule -208: ok 609 # SMARTS matched the SMILES molecule -208: ok 610 # SMARTS matched the SMILES molecule -208: ok 611 # SMARTS matched the SMILES molecule -208: ok 612 # SMARTS matched the SMILES molecule -208: ok 613 # SMARTS matched the SMILES molecule -208: ok 614 # SMARTS matched the SMILES molecule -208: ok 615 # SMARTS matched the SMILES molecule -208: ok 616 # SMARTS matched the SMILES molecule -208: ok 617 # SMARTS matched the SMILES molecule -208: ok 618 # SMARTS matched the SMILES molecule -208: ok 619 # SMARTS matched the SMILES molecule -208: ok 620 # SMARTS matched the SMILES molecule -208: ok 621 # SMARTS matched the SMILES molecule -208: ok 622 # SMARTS matched the SMILES molecule -208: ok 623 # SMARTS matched the SMILES molecule -208: ok 624 # SMARTS matched the SMILES molecule -208: ok 625 # SMARTS matched the SMILES molecule -208: ok 626 # SMARTS matched the SMILES molecule -208: ok 627 # SMARTS matched the SMILES molecule -208: ok 628 # SMARTS matched the SMILES molecule -208: ok 629 # SMARTS matched the SMILES molecule -208: ok 630 # SMARTS matched the SMILES molecule -208: ok 631 # SMARTS matched the SMILES molecule -208: ok 632 # SMARTS matched the SMILES molecule -208: ok 633 # SMARTS matched the SMILES molecule -208: ok 634 # SMARTS matched the SMILES molecule -208: ok 635 # SMARTS matched the SMILES molecule -208: ok 636 # SMARTS matched the SMILES molecule -208: ok 637 # SMARTS matched the SMILES molecule -208: ok 638 # SMARTS matched the SMILES molecule -208: ok 639 # SMARTS matched the SMILES molecule -208: ok 640 # SMARTS matched the SMILES molecule -208: ok 641 # SMARTS matched the SMILES molecule -208: ok 642 # SMARTS matched the SMILES molecule -208: ok 643 # SMARTS matched the SMILES molecule -208: ok 644 # SMARTS matched the SMILES molecule -208: ok 645 # SMARTS matched the SMILES molecule -208: ok 646 # SMARTS matched the SMILES molecule -208: ok 647 # SMARTS matched the SMILES molecule -208: ok 648 # SMARTS matched the SMILES molecule -208: ok 649 # SMARTS matched the SMILES molecule -208: ok 650 # SMARTS matched the SMILES molecule -208: ok 651 # SMARTS matched the SMILES molecule -208: ok 652 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdj_141.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdk_dno.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3be2_raj.sdf @@ -141551,100 +142006,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bg8_inh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgb_ljg.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgc_ljh.sdf -208: ok 653 # SMARTS matched the SMILES molecule -208: ok 654 # SMARTS matched the SMILES molecule -208: ok 655 # SMARTS matched the SMILES molecule -208: ok 656 # SMARTS matched the SMILES molecule -208: ok 657 # SMARTS matched the SMILES molecule -208: ok 658 # SMARTS matched the SMILES molecule -208: ok 659 # SMARTS matched the SMILES molecule -208: ok 660 # SMARTS matched the SMILES molecule -208: ok 661 # SMARTS matched the SMILES molecule -208: ok 662 # SMARTS matched the SMILES molecule -208: ok 663 # SMARTS matched the SMILES molecule -208: ok 664 # SMARTS matched the SMILES molecule -208: ok 665 # SMARTS matched the SMILES molecule -208: ok 666 # SMARTS matched the SMILES molecule -208: ok 667 # SMARTS matched the SMILES molecule -208: ok 668 # SMARTS matched the SMILES molecule -208: ok 669 # SMARTS matched the SMILES molecule -208: ok 670 # SMARTS matched the SMILES molecule -208: ok 671 # SMARTS matched the SMILES molecule -208: ok 672 # SMARTS matched the SMILES molecule -208: ok 673 # SMARTS matched the SMILES molecule -208: ok 674 # SMARTS matched the SMILES molecule -208: ok 675 # SMARTS matched the SMILES molecule -208: ok 676 # SMARTS matched the SMILES molecule -208: ok 677 # SMARTS matched the SMILES molecule -208: ok 678 # SMARTS matched the SMILES molecule -208: ok 679 # SMARTS matched the SMILES molecule -208: ok 680 # SMARTS matched the SMILES molecule -208: ok 681 # SMARTS matched the SMILES molecule -208: ok 682 # SMARTS matched the SMILES molecule -208: ok 683 # SMARTS matched the SMILES molecule -208: ok 684 # SMARTS matched the SMILES molecule -208: ok 685 # SMARTS matched the SMILES molecule -208: ok 686 # SMARTS matched the SMILES molecule -208: ok 687 # SMARTS matched the SMILES molecule -208: ok 688 # SMARTS matched the SMILES molecule -208: ok 689 # SMARTS matched the SMILES molecule -208: ok 690 # SMARTS matched the SMILES molecule -208: ok 691 # SMARTS matched the SMILES molecule -208: ok 692 # SMARTS matched the SMILES molecule -208: ok 693 # SMARTS matched the SMILES molecule -208: ok 694 # SMARTS matched the SMILES molecule -208: ok 695 # SMARTS matched the SMILES molecule -208: ok 696 # SMARTS matched the SMILES molecule -208: ok 697 # SMARTS matched the SMILES molecule -208: ok 698 # SMARTS matched the SMILES molecule -208: ok 699 # SMARTS matched the SMILES molecule -208: ok 700 # SMARTS matched the SMILES molecule -208: ok 701 # SMARTS matched the SMILES molecule -208: ok 702 # SMARTS matched the SMILES molecule -208: ok 703 # SMARTS matched the SMILES molecule -208: ok 704 # SMARTS matched the SMILES molecule -208: ok 705 # SMARTS matched the SMILES molecule -208: ok 706 # SMARTS matched the SMILES molecule -208: ok 707 # SMARTS matched the SMILES molecule -208: ok 708 # SMARTS matched the SMILES molecule -208: ok 709 # SMARTS matched the SMILES molecule -208: ok 710 # SMARTS matched the SMILES molecule -208: ok 711 # SMARTS matched the SMILES molecule -208: ok 712 # SMARTS matched the SMILES molecule -208: ok 713 # SMARTS matched the SMILES molecule -208: ok 714 # SMARTS matched the SMILES molecule -208: ok 715 # SMARTS matched the SMILES molecule -208: ok 716 # SMARTS matched the SMILES molecule -208: ok 717 # SMARTS matched the SMILES molecule -208: ok 718 # SMARTS matched the SMILES molecule -208: ok 719 # SMARTS matched the SMILES molecule -208: ok 720 # SMARTS matched the SMILES molecule -208: ok 721 # SMARTS matched the SMILES molecule -208: ok 722 # SMARTS matched the SMILES molecule -208: ok 723 # SMARTS matched the SMILES molecule -208: ok 724 # SMARTS matched the SMILES molecule -208: ok 725 # SMARTS matched the SMILES molecule -208: ok 726 # SMARTS matched the SMILES molecule -208: ok 727 # SMARTS matched the SMILES molecule -208: ok 728 # SMARTS matched the SMILES molecule -208: ok 729 # SMARTS matched the SMILES molecule -208: ok 730 # SMARTS matched the SMILES molecule -208: ok 731 # SMARTS matched the SMILES molecule -208: ok 732 # SMARTS matched the SMILES molecule -208: ok 733 # SMARTS matched the SMILES molecule -208: ok 734 # SMARTS matched the SMILES molecule -208: ok 735 # SMARTS matched the SMILES molecule -208: ok 736 # SMARTS matched the SMILES molecule -208: ok 737 # SMARTS matched the SMILES molecule -208: ok 738 # SMARTS matched the SMILES molecule -208: ok 739 # SMARTS matched the SMILES molecule -208: ok 740 # SMARTS matched the SMILES molecule -208: ok 741 # SMARTS matched the SMILES molecule -208: ok 742 # SMARTS matched the SMILES molecule -208: ok 743 # SMARTS matched the SMILES molecule -208: ok 744 # SMARTS matched the SMILES molecule -208: ok 745 # SMARTS matched the SMILES molecule -208: ok 746 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgl_rid.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgp_vx1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgq_vx2.sdf @@ -141662,99 +142023,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi6_396.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3biz_61e.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bjc_wan.sdf -208: ok 747 # SMARTS matched the SMILES molecule -208: ok 748 # SMARTS matched the SMILES molecule -208: ok 749 # SMARTS matched the SMILES molecule -208: ok 750 # SMARTS matched the SMILES molecule -208: ok 751 # SMARTS matched the SMILES molecule -208: ok 752 # SMARTS matched the SMILES molecule -208: ok 753 # SMARTS matched the SMILES molecule -208: ok 754 # SMARTS matched the SMILES molecule -208: ok 755 # SMARTS matched the SMILES molecule -208: ok 756 # SMARTS matched the SMILES molecule -208: ok 757 # SMARTS matched the SMILES molecule -208: ok 758 # SMARTS matched the SMILES molecule -208: ok 759 # SMARTS matched the SMILES molecule -208: ok 760 # SMARTS matched the SMILES molecule -208: ok 761 # SMARTS matched the SMILES molecule -208: ok 762 # SMARTS matched the SMILES molecule -208: ok 763 # SMARTS matched the SMILES molecule -208: ok 764 # SMARTS matched the SMILES molecule -208: ok 765 # SMARTS matched the SMILES molecule -208: ok 766 # SMARTS matched the SMILES molecule -208: ok 767 # SMARTS matched the SMILES molecule -208: ok 768 # SMARTS matched the SMILES molecule -208: ok 769 # SMARTS matched the SMILES molecule -208: ok 770 # SMARTS matched the SMILES molecule -208: ok 771 # SMARTS matched the SMILES molecule -208: ok 772 # SMARTS matched the SMILES molecule -208: ok 773 # SMARTS matched the SMILES molecule -208: ok 774 # SMARTS matched the SMILES molecule -208: ok 775 # SMARTS matched the SMILES molecule -208: ok 776 # SMARTS matched the SMILES molecule -208: ok 777 # SMARTS matched the SMILES molecule -208: ok 778 # SMARTS matched the SMILES molecule -208: ok 779 # SMARTS matched the SMILES molecule -208: ok 780 # SMARTS matched the SMILES molecule -208: ok 781 # SMARTS matched the SMILES molecule -208: ok 782 # SMARTS matched the SMILES molecule -208: ok 783 # SMARTS matched the SMILES molecule -208: ok 784 # SMARTS matched the SMILES molecule -208: ok 785 # SMARTS matched the SMILES molecule -208: ok 786 # SMARTS matched the SMILES molecule -208: ok 787 # SMARTS matched the SMILES molecule -208: ok 788 # SMARTS matched the SMILES molecule -208: ok 789 # SMARTS matched the SMILES molecule -208: ok 790 # SMARTS matched the SMILES molecule -208: ok 791 # SMARTS matched the SMILES molecule -208: ok 792 # SMARTS matched the SMILES molecule -208: ok 793 # SMARTS matched the SMILES molecule -208: ok 794 # SMARTS matched the SMILES molecule -208: ok 795 # SMARTS matched the SMILES molecule -208: ok 796 # SMARTS matched the SMILES molecule -208: ok 797 # SMARTS matched the SMILES molecule -208: ok 798 # SMARTS matched the SMILES molecule -208: ok 799 # SMARTS matched the SMILES molecule -208: ok 800 # SMARTS matched the SMILES molecule -208: ok 801 # SMARTS matched the SMILES molecule -208: ok 802 # SMARTS matched the SMILES molecule -208: ok 803 # SMARTS matched the SMILES molecule -208: ok 804 # SMARTS matched the SMILES molecule -208: ok 805 # SMARTS matched the SMILES molecule -208: ok 806 # SMARTS matched the SMILES molecule -208: ok 807 # SMARTS matched the SMILES molecule -208: ok 808 # SMARTS matched the SMILES molecule -208: ok 809 # SMARTS matched the SMILES molecule -208: ok 810 # SMARTS matched the SMILES molecule -208: ok 811 # SMARTS matched the SMILES molecule -208: ok 812 # SMARTS matched the SMILES molecule -208: ok 813 # SMARTS matched the SMILES molecule -208: ok 814 # SMARTS matched the SMILES molecule -208: ok 815 # SMARTS matched the SMILES molecule -208: ok 816 # SMARTS matched the SMILES molecule -208: ok 817 # SMARTS matched the SMILES molecule -208: ok 818 # SMARTS matched the SMILES molecule -208: ok 819 # SMARTS matched the SMILES molecule -208: ok 820 # SMARTS matched the SMILES molecule -208: ok 821 # SMARTS matched the SMILES molecule -208: ok 822 # SMARTS matched the SMILES molecule -208: ok 823 # SMARTS matched the SMILES molecule -208: ok 824 # SMARTS matched the SMILES molecule -208: ok 825 # SMARTS matched the SMILES molecule -208: ok 826 # SMARTS matched the SMILES molecule -208: ok 827 # SMARTS matched the SMILES molecule -208: ok 828 # SMARTS matched the SMILES molecule -208: ok 829 # SMARTS matched the SMILES molecule -208: ok 830 # SMARTS matched the SMILES molecule -208: ok 831 # SMARTS matched the SMILES molecule -208: ok 832 # SMARTS matched the SMILES molecule -208: ok 833 # SMARTS matched the SMILES molecule -208: ok 834 # SMARTS matched the SMILES molecule -208: ok 835 # SMARTS matched the SMILES molecule -208: ok 836 # SMARTS matched the SMILES molecule -208: ok 837 # SMARTS matched the SMILES molecule -208: ok 838 # SMARTS matched the SMILES molecule -208: ok 839 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bk0_cnu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bki_fqx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkk_kaf.sdf @@ -141764,99 +142032,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl9_dd2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bla_dd3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blb_swa.sdf -208: ok 840 # SMARTS matched the SMILES molecule -208: ok 841 # SMARTS matched the SMILES molecule -208: ok 842 # SMARTS matched the SMILES molecule -208: ok 843 # SMARTS matched the SMILES molecule -208: ok 844 # SMARTS matched the SMILES molecule -208: ok 845 # SMARTS matched the SMILES molecule -208: ok 846 # SMARTS matched the SMILES molecule -208: ok 847 # SMARTS matched the SMILES molecule -208: ok 848 # SMARTS matched the SMILES molecule -208: ok 849 # SMARTS matched the SMILES molecule -208: ok 850 # SMARTS matched the SMILES molecule -208: ok 851 # SMARTS matched the SMILES molecule -208: ok 852 # SMARTS matched the SMILES molecule -208: ok 853 # SMARTS matched the SMILES molecule -208: ok 854 # SMARTS matched the SMILES molecule -208: ok 855 # SMARTS matched the SMILES molecule -208: ok 856 # SMARTS matched the SMILES molecule -208: ok 857 # SMARTS matched the SMILES molecule -208: ok 858 # SMARTS matched the SMILES molecule -208: ok 859 # SMARTS matched the SMILES molecule -208: ok 860 # SMARTS matched the SMILES molecule -208: ok 861 # SMARTS matched the SMILES molecule -208: ok 862 # SMARTS matched the SMILES molecule -208: ok 863 # SMARTS matched the SMILES molecule -208: ok 864 # SMARTS matched the SMILES molecule -208: ok 865 # SMARTS matched the SMILES molecule -208: ok 866 # SMARTS matched the SMILES molecule -208: ok 867 # SMARTS matched the SMILES molecule -208: ok 868 # SMARTS matched the SMILES molecule -208: ok 869 # SMARTS matched the SMILES molecule -208: ok 870 # SMARTS matched the SMILES molecule -208: ok 871 # SMARTS matched the SMILES molecule -208: ok 872 # SMARTS matched the SMILES molecule -208: ok 873 # SMARTS matched the SMILES molecule -208: ok 874 # SMARTS matched the SMILES molecule -208: ok 875 # SMARTS matched the SMILES molecule -208: ok 876 # SMARTS matched the SMILES molecule -208: ok 877 # SMARTS matched the SMILES molecule -208: ok 878 # SMARTS matched the SMILES molecule -208: ok 879 # SMARTS matched the SMILES molecule -208: ok 880 # SMARTS matched the SMILES molecule -208: ok 881 # SMARTS matched the SMILES molecule -208: ok 882 # SMARTS matched the SMILES molecule -208: ok 883 # SMARTS matched the SMILES molecule -208: ok 884 # SMARTS matched the SMILES molecule -208: ok 885 # SMARTS matched the SMILES molecule -208: ok 886 # SMARTS matched the SMILES molecule -208: ok 887 # SMARTS matched the SMILES molecule -208: ok 888 # SMARTS matched the SMILES molecule -208: ok 889 # SMARTS matched the SMILES molecule -208: ok 890 # SMARTS matched the SMILES molecule -208: ok 891 # SMARTS matched the SMILES molecule -208: ok 892 # SMARTS matched the SMILES molecule -208: ok 893 # SMARTS matched the SMILES molecule -208: ok 894 # SMARTS matched the SMILES molecule -208: ok 895 # SMARTS matched the SMILES molecule -208: ok 896 # SMARTS matched the SMILES molecule -208: ok 897 # SMARTS matched the SMILES molecule -208: ok 898 # SMARTS matched the SMILES molecule -208: ok 899 # SMARTS matched the SMILES molecule -208: ok 900 # SMARTS matched the SMILES molecule -208: ok 901 # SMARTS matched the SMILES molecule -208: ok 902 # SMARTS matched the SMILES molecule -208: ok 903 # SMARTS matched the SMILES molecule -208: ok 904 # SMARTS matched the SMILES molecule -208: ok 905 # SMARTS matched the SMILES molecule -208: ok 906 # SMARTS matched the SMILES molecule -208: ok 907 # SMARTS matched the SMILES molecule -208: ok 908 # SMARTS matched the SMILES molecule -208: ok 909 # SMARTS matched the SMILES molecule -208: ok 910 # SMARTS matched the SMILES molecule -208: ok 911 # SMARTS matched the SMILES molecule -208: ok 912 # SMARTS matched the SMILES molecule -208: ok 913 # SMARTS matched the SMILES molecule -208: ok 914 # SMARTS matched the SMILES molecule -208: ok 915 # SMARTS matched the SMILES molecule -208: ok 916 # SMARTS matched the SMILES molecule -208: ok 917 # SMARTS matched the SMILES molecule -208: ok 918 # SMARTS matched the SMILES molecule -208: ok 919 # SMARTS matched the SMILES molecule -208: ok 920 # SMARTS matched the SMILES molecule -208: ok 921 # SMARTS matched the SMILES molecule -208: ok 922 # SMARTS matched the SMILES molecule -208: ok 923 # SMARTS matched the SMILES molecule -208: ok 924 # SMARTS matched the SMILES molecule -208: ok 925 # SMARTS matched the SMILES molecule -208: ok 926 # SMARTS matched the SMILES molecule -208: ok 927 # SMARTS matched the SMILES molecule -208: ok 928 # SMARTS matched the SMILES molecule -208: ok 929 # SMARTS matched the SMILES molecule -208: ok 930 # SMARTS matched the SMILES molecule -208: ok 931 # SMARTS matched the SMILES molecule -208: ok 932 # SMARTS matched the SMILES molecule 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bll_bpq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blq_atp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blr_cpb.sdf @@ -141866,6 +142041,13 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnz_c16.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bpr_olp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqd_day.sdf +207/229 Test #64: test_lssr_2 ...................... Passed 19.03 sec +test 223 + Start 223: pybindtest_bindings + +223: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" +223: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +223: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqf_ssm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqm_bqm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqn_bqn.sdf @@ -141897,6 +142079,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1x_ckk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c2y_s60.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c3u_c2u.sdf +223: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c43_315.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c45_317.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c49_ku8.sdf @@ -141924,79 +142107,9 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cct_3hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccw_4hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccz_5hi.sdf -208: ok 933 # SMARTS matched the SMILES molecule -208: ok 934 # SMARTS matched the SMILES molecule -208: ok 935 # SMARTS matched the SMILES molecule -208: ok 936 # SMARTS matched the SMILES molecule -208: ok 937 # SMARTS matched the SMILES molecule -208: ok 938 # SMARTS matched the SMILES molecule -208: ok 939 # SMARTS matched the SMILES molecule -208: ok 940 # SMARTS matched the SMILES molecule -208: ok 941 # SMARTS matched the SMILES molecule -208: ok 942 # SMARTS matched the SMILES molecule -208: ok 943 # SMARTS matched the SMILES molecule -208: ok 944 # SMARTS matched the SMILES molecule -208: ok 945 # SMARTS matched the SMILES molecule -208: ok 946 # SMARTS matched the SMILES molecule -208: ok 947 # SMARTS matched the SMILES molecule -208: ok 948 # SMARTS matched the SMILES molecule -208: ok 949 # SMARTS matched the SMILES molecule -208: ok 950 # SMARTS matched the SMILES molecule -208: ok 951 # SMARTS matched the SMILES molecule -208: ok 952 # SMARTS matched the SMILES molecule -208: ok 953 # SMARTS matched the SMILES molecule -208: ok 954 # SMARTS matched the SMILES molecule -208: ok 955 # SMARTS matched the SMILES molecule -208: ok 956 # SMARTS matched the SMILES molecule -208: ok 957 # SMARTS matched the SMILES molecule -208: ok 958 # SMARTS matched the SMILES molecule -208: ok 959 # SMARTS matched the SMILES molecule -208: ok 960 # SMARTS matched the SMILES molecule -208: ok 961 # SMARTS matched the SMILES molecule -208: ok 962 # SMARTS matched the SMILES molecule -208: ok 963 # SMARTS matched the SMILES molecule -208: ok 964 # SMARTS matched the SMILES molecule -208: ok 965 # SMARTS matched the SMILES molecule -208: ok 966 # SMARTS matched the SMILES molecule -208: ok 967 # SMARTS matched the SMILES molecule -208: ok 968 # SMARTS matched the SMILES molecule -208: ok 969 # SMARTS matched the SMILES molecule -208: ok 970 # SMARTS matched the SMILES molecule -208: ok 971 # SMARTS matched the SMILES molecule -208: ok 972 # SMARTS matched the SMILES molecule -208: ok 973 # SMARTS matched the SMILES molecule -208: ok 974 # SMARTS matched the SMILES molecule -208: ok 975 # SMARTS matched the SMILES molecule -208: ok 976 # SMARTS matched the SMILES molecule -208: ok 977 # SMARTS matched the SMILES molecule -208: ok 978 # SMARTS matched the SMILES molecule -208: ok 979 # SMARTS matched the SMILES molecule -208: ok 980 # SMARTS matched the SMILES molecule -208: ok 981 # SMARTS matched the SMILES molecule -208: ok 982 # SMARTS matched the SMILES molecule -208: ok 983 # SMARTS matched the SMILES molecule -208: ok 984 # SMARTS matched the SMILES molecule -208: ok 985 # SMARTS matched the SMILES molecule -208: ok 986 # SMARTS matched the SMILES molecule -208: ok 987 # SMARTS matched the SMILES molecule -208: ok 988 # SMARTS matched the SMILES molecule -208: ok 989 # SMARTS matched the SMILES molecule -208: ok 990 # SMARTS matched the SMILES molecule -208: ok 991 # SMARTS matched the SMILES molecule -208: ok 992 # SMARTS matched the SMILES molecule -208: ok 993 # SMARTS matched the SMILES molecule -208: ok 994 # SMARTS matched the SMILES molecule -208: 1..994 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd0_6hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd5_7hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd8_l5g.sdf -203/229 Test #208: test_smilesmatch_1 ............... Passed 5.72 sec -test 218 - Start 218: pytest_distgeom - -218: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" -218: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -218: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cda_8hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cdb_9hi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cde_n3h.sdf @@ -142030,7 +142143,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjt_2mm.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cke_fdf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cld_gw6.sdf -218: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm2_x23.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm7_x22.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_dbh.sdf @@ -142089,19 +142201,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d04_sak.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0b_snx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0e_g93.sdf -217: . -217: ---------------------------------------------------------------------- -217: Ran 1 test in 1.609s -217: -217: OK -217: -204/229 Test #217: pytest_fastsearch ................ Passed 2.75 sec -test 219 - Start 219: pytest_unique - -219: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" -219: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -219: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d14_ak1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d15_ak2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d1g_322.sdf @@ -142128,7 +142227,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6p_u2s.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6q_u3s.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6u_t11.sdf -219: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6v_tfq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6y_ber.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7b_u4s.sdf @@ -142972,13 +143070,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kad_4c0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kaf_4d9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kag_4d7.sdf -205/229 Test #64: test_lssr_2 ...................... Passed 28.24 sec -test 220 - Start 220: pytest_kekule - -220: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" -220: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -220: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kah_4dh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kai_4fi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kb7_071.sdf @@ -143002,9 +143093,27 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ked_dab.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kee_30b.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kef_dma.sdf -220: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kej_3ej.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kek_3ek.sdf +220: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stdin = io.open(p2cwrite, 'wb', bufsize) +220: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stdout = io.open(c2pread, 'rb', bufsize) +220: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +220: self.stderr = io.open(errread, 'rb', bufsize) +220: ... +220: ---------------------------------------------------------------------- +220: Ran 3 tests in 10.404s +220: +220: OK +220: +208/229 Test #220: pytest_kekule .................... Passed 11.34 sec +test 224 + Start 224: pybindtest__pybel + +224: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" +224: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +224: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf4_b90.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf7_l9g.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfa_b91.sdf @@ -143038,25 +143147,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3km8_9di.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmc_403.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kme_z59.sdf -219: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdin = io.open(p2cwrite, 'wb', bufsize) -219: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdout = io.open(c2pread, 'rb', bufsize) -219: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stderr = io.open(errread, 'rb', bufsize) -219: . -219: ---------------------------------------------------------------------- -219: Ran 1 test in 5.229s -219: -219: OK -219: -206/229 Test #219: pytest_unique .................... Passed 6.40 sec -test 221 - Start 221: pytest_pdbformat - -221: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" -221: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -221: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmg_538.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmr_eqn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmz_eqo.sdf @@ -143066,6 +143156,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kox_z98.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koy_z97.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpy_es2.sdf +224: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpz_zne.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqm_es3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqo_es4.sdf @@ -143084,7 +143175,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krq_3tr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kry_3kr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksl_szh.sdf -221: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksq_z96.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksw_vnf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kt0_emn.sdf @@ -143241,25 +143331,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m02_2cf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m08_rar.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m0w_p77.sdf -221: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdin = io.open(p2cwrite, 'wb', bufsize) -221: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdout = io.open(c2pread, 'rb', bufsize) -221: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stderr = io.open(errread, 'rb', bufsize) -221: . -221: ---------------------------------------------------------------------- -221: Ran 1 test in 0.531s -221: -221: OK -221: -207/229 Test #221: pytest_pdbformat ................. Passed 1.28 sec -test 222 - Start 222: pytest_RInChI - -222: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" -222: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -222: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m11_aki.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1o_cjz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf @@ -143285,7 +143356,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8s_hxb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m96_e38.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m98_e02.sdf -222: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ma3_01i.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mag_3ma.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3max_llx.sdf @@ -143429,6 +143499,162 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc2_quz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc4_26o.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc6_piw.sdf +223: ...============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ....============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Too many greater-than signs in SMILES string +223: +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). +223: ..============================== +223: *** Open Babel Warning in IsValid +223: The molecule is not marked as a reaction. Use SetIsReaction(). +223: ============================== +223: *** Open Babel Warning in IsValid +223: Reaction roles should be in the range 0 to 3 inclusive. +223: ============================== +223: *** Open Babel Warning in IsValid +223: Reaction component Ids should all be non-zero positive integers. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). +223: ============================== +223: *** Open Babel Warning in IsValid +223: A reaction component Id has been stored using a data type that is not an OBPairInteger. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. +223: ============================== +223: *** Open Babel Warning in IsValid +223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. +223: ...........============================== +223: *** Open Babel Warning in ReadMolecule +223: WARNING: Problem interpreting the valence field of an atom +223: The valence field specifies a valence 0 that is +223: less than the observed explicit valence 1. +223: +223: .============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ..........============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character '#' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: Element number must be <= 255) +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character '#' which is invalid +223: ..============================== +223: *** Open Babel Warning in ParseRingBond +223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. +223: ============================== +223: *** Open Babel Warning in ParseSmiles +223: Failed to kekulize aromatic SMILES +223: +223: ....============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Error in ParseComplex +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: The atom class following : must be a number +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ============================== +223: *** Open Babel Warning in ParseRingBond +223: Two digits expected after % +223: ============================== +223: *** Open Babel Warning in ParseRingBond +223: Matching close parenthesis not found for ring closure number +223: ============================== +223: *** Open Babel Error in ParseSimple +223: SMILES string contains a character ',' which is invalid +223: ..........============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Charge can only be specified once +223: ...============================== +223: *** Open Babel Warning in ReadMolecule +223: Ignoring mass difference field for explicit hydrogen isotope. +223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Ignoring mass difference field for explicit hydrogen isotope. +223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Invalid value for mass difference. It should be between -3 and 4. +223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 +223: ============================== +223: *** Open Babel Warning in ReadMolecule +223: Invalid value for mass difference. It should be between -3 and 4. +223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 +223: ..============================== +223: *** Open Babel Warning in WriteMolecule +223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +223: ...============================== +223: *** Open Babel Warning in GetSmilesElement +223: Isotope value larger than 9999. Ignoring value. +223: ..============================== +223: *** Open Babel Warning in ParseComplex +223: Square planar stereochemistry must be one of SP1, SP2 or SP3 +223: ============================== +223: *** Open Babel Warning in ParseComplex +223: Square planar stereochemistry must be one of SP1, SP2 or SP3 +223: ============================== +223: *** Open Babel Warning in InsertSquarePlanarRef +223: Warning: Square planar stereo specified for atom with more than 4 connections. +223: ============================== +223: *** Open Babel Warning in InsertSquarePlanarRef +223: Warning: Square planar stereo specified for atom with more than 4 connections. +223: ..... +223: ---------------------------------------------------------------------- +223: Ran 62 tests in 3.600s +223: +223: OK +223: +209/229 Test #223: pybindtest_bindings .............. Passed 6.75 sec +test 225 + Start 225: pybindtest_example + +225: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" +225: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +225: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc9_tr3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nca_tr2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ncz_3nc.sdf @@ -143444,6 +143670,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfr_ewq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhf_vvv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhj_a2z.sdf +225: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhk_vap.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhl_ytr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhp_hgz.sdf @@ -143646,11 +143873,24 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovv_bud.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovz_o96.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ow3_smy.sdf +225: .. +225: ---------------------------------------------------------------------- +225: Ran 2 tests in 0.001s +225: +225: OK +225: 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owd_mey.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owh_52x.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owj_1el.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owk_18e.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owl_19e.sdf +210/229 Test #225: pybindtest_example ............... Passed 1.41 sec +test 226 + Start 226: pybindtest_obconv_writers + +226: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" +226: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +226: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3own_3ox.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owp_2sb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owx_xra.sdf @@ -143670,6 +143910,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyh_zyn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyl_zzx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oz0_3oz.sdf +226: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oz1_bmb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozg_ssi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozj_bgv.sdf @@ -143892,6 +144133,50 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgw_l7a.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgw_pqc.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgy_l7o.sdf +181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qh5_nx6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qi3_pdb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qih_fg7.sdf @@ -143929,6 +144214,50 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qri_919.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrk_9dp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrm_nk7.sdf +180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qro_dtd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qro_nk9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrs_nk8.sdf @@ -144016,6 +144345,50 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rin_i2o.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rix_923.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rji_6cf.sdf +182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rjw_ciq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rke_mzz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rlb_vib.sdf @@ -144031,50 +144404,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro4_lj9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro5_lgh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro7_tdr.sdf -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3roc_29a.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rog_t3p.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3roy_22z.sdf @@ -144158,54 +144487,23 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sd0_tsk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sd5_sd5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdf_ltc.sdf -182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdg_3se.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdv_911.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdx_gcy.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sec_pfu.sdf +226: ............................................................................................................................................. +226: ---------------------------------------------------------------------- +226: Ran 141 tests in 0.943s +226: +226: OK +226: +211/229 Test #226: pybindtest_obconv_writers ........ Passed 3.11 sec +test 227 + Start 227: pybindtest_cdjsonformat + +227: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" +227: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +227: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfc_s53.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sff_0di.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfh_1di.sdf @@ -144216,53 +144514,28 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgx_0fw.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgy_06w.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh0_sax.sdf -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh2_5dr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh7_bb0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3she_i85.sdf +216: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdin = io.open(p2cwrite, 'wb', bufsize) +216: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdout = io.open(c2pread, 'rb', bufsize) +216: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stderr = io.open(errread, 'rb', bufsize) +216: .... +216: ---------------------------------------------------------------------- +216: Ran 4 tests in 19.245s +216: +216: OK +216: +212/229 Test #216: pytest_smartssym ................. Passed 20.52 sec +test 228 + Start 228: pybindtest_pcjsonformat + +228: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" +228: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +228: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3shy_5fo.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3shz_5co.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sie_5bo.sdf @@ -144276,6 +144549,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ske_054.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3skh_058.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3skk_4u7.sdf +227: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sl4_jn4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sl5_j25.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sl6_jn8.sdf @@ -144298,55 +144572,56 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sor_o58.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sos_o61.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sp3_suc.sdf +228: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sp5_cx7.sdf +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sp7_03b.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sp9_il2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3spf_b50.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3spw_t7m.sdf -180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sqp_3j8.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sqq_99z.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sqy_q11.sdf @@ -144398,50 +144673,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t3s_9pl.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t3y_md6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t40_3rg.sdf -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t42_3t4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t44_igp.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t4h_md5.sdf @@ -144558,6 +144789,50 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz4_03h.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz7_aqb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz8_aqm.sdf +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz9_aqu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzb_aa.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzm_085.sdf @@ -144632,6 +144907,19 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uhm_rfn.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ui7_c1l.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uiv_308.sdf +227: .......... +227: ---------------------------------------------------------------------- +227: Ran 10 tests in 0.049s +227: +227: OK +227: +213/229 Test #227: pybindtest_cdjsonformat .......... Passed 2.06 sec +test 229 + Start 229: pybindtest_roundtrip + +229: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" +229: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test +229: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uix_q17.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ujs_0v5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ujs_xsp.sdf @@ -144665,6 +144953,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ur5_dpf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3urk_0cg.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3urq_qmp.sdf +229: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3usd_idl.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3usf_hoz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3usf_plr.sdf @@ -144684,6 +144973,13 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uwl_foz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uwm_0k2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uwo_0dj.sdf +228: ................. +228: ---------------------------------------------------------------------- +228: Ran 17 tests in 0.202s +228: +228: OK +228: +214/229 Test #228: pybindtest_pcjsonformat .......... Passed 2.27 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ux0_0dv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uxd_0cu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uxe_465.sdf @@ -144802,25 +145098,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs1_vsa.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs2_vsb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs3_vse.sdf -216: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdin = io.open(p2cwrite, 'wb', bufsize) -216: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdout = io.open(c2pread, 'rb', bufsize) -216: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stderr = io.open(errread, 'rb', bufsize) -216: .... -216: ---------------------------------------------------------------------- -216: Ran 4 tests in 20.246s -216: -216: OK -216: -208/229 Test #216: pytest_smartssym ................. Passed 21.28 sec -test 223 - Start 223: pybindtest_bindings - -223: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" -223: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -223: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs4_vsf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs5_vsg.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs6_vsh.sdf @@ -144834,7 +145111,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt6_5yi.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt8_yi3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt9_yi4.sdf -223: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtb_tka.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtc_tk3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtd_tkd.sdf @@ -144849,29 +145125,9 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw8_df6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw9_hpj.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vwj_db3.sdf -220: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdin = io.open(p2cwrite, 'wb', bufsize) -220: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdout = io.open(c2pread, 'rb', bufsize) -220: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stderr = io.open(errread, 'rb', bufsize) -220: ... -220: ---------------------------------------------------------------------- -220: Ran 3 tests in 10.841s -220: -220: OK -220: -209/229 Test #220: pytest_kekule .................... Passed 11.85 sec -test 224 - Start 224: pybindtest__pybel - -224: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" -224: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -224: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vwk_4gh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vyd_vyd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vye_vye.sdf -224: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vyf_vyf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vzb_sqs.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vzc_uul.sdf @@ -146020,168 +146276,19 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4er6_aw2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4er7_aw3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ere_0r2.sdf -223: ...============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ....============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Too many greater-than signs in SMILES string -223: -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). -223: ..============================== -223: *** Open Babel Warning in IsValid -223: The molecule is not marked as a reaction. Use SetIsReaction(). -223: ============================== -223: *** Open Babel Warning in IsValid -223: Reaction roles should be in the range 0 to 3 inclusive. -223: ============================== -223: *** Open Babel Warning in IsValid -223: Reaction component Ids should all be non-zero positive integers. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). -223: ============================== -223: *** Open Babel Warning in IsValid -223: A reaction component Id has been stored using a data type that is not an OBPairInteger. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. -223: ============================== -223: *** Open Babel Warning in IsValid -223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. -223: ...........============================== -223: *** Open Babel Warning in ReadMolecule -223: WARNING: Problem interpreting the valence field of an atom -223: The valence field specifies a valence 0 that is -223: less than the observed explicit valence 1. -223: -223: .============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ..........============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character '#' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: Element number must be <= 255) -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character '#' which is invalid -223: ..============================== -223: *** Open Babel Warning in ParseRingBond -223: Warning: Tetrahedral stereo specified for atom with more than 4 connections. -223: ============================== -223: *** Open Babel Warning in ParseSmiles -223: Failed to kekulize aromatic SMILES -223: -223: ....============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Error in ParseComplex -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: The atom class following : must be a number -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ============================== -223: *** Open Babel Warning in ParseRingBond -223: Two digits expected after % -223: ============================== -223: *** Open Babel Warning in ParseRingBond -223: Matching close parenthesis not found for ring closure number -223: ============================== -223: *** Open Babel Error in ParseSimple -223: SMILES string contains a character ',' which is invalid -223: ..........============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Charge can only be specified once -223: ...============================== -223: *** Open Babel Warning in ReadMolecule -223: Ignoring mass difference field for explicit hydrogen isotope. -223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Ignoring mass difference field for explicit hydrogen isotope. -223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Invalid value for mass difference. It should be between -3 and 4. -223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 -223: ============================== -223: *** Open Babel Warning in ReadMolecule -223: Invalid value for mass difference. It should be between -3 and 4. -223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 -223: ..============================== -223: *** Open Babel Warning in WriteMolecule -223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -223: ...============================== -223: *** Open Babel Warning in GetSmilesElement -223: Isotope value larger than 9999. Ignoring value. -223: ..============================== -223: *** Open Babel Warning in ParseComplex -223: Square planar stereochemistry must be one of SP1, SP2 or SP3 -223: ============================== -223: *** Open Babel Warning in ParseComplex -223: Square planar stereochemistry must be one of SP1, SP2 or SP3 -223: ============================== -223: *** Open Babel Warning in InsertSquarePlanarRef -223: Warning: Square planar stereo specified for atom with more than 4 connections. -223: ============================== -223: *** Open Babel Warning in InsertSquarePlanarRef -223: Warning: Square planar stereo specified for atom with more than 4 connections. -223: ..... -223: ---------------------------------------------------------------------- -223: Ran 62 tests in 6.693s -223: -223: OK -223: -210/229 Test #223: pybindtest_bindings .............. Passed 10.85 sec -test 225 - Start 225: pybindtest_example - -225: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" -225: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -225: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4erf_0r3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4erk_olo.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4esi_0rb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eut_bx7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ew2_dxy.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ew3_dxz.sdf +222: .. +222: ---------------------------------------------------------------------- +222: Ran 2 tests in 22.893s +222: +222: OK +222: +215/229 Test #222: pytest_RInChI .................... Passed 23.79 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewh_t77.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewn_0vr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewq_mwl.sdf @@ -146198,7 +146305,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezj_0sc.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezk_0sd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezl_0se.sdf -225: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f08_1rs.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f0e_0ru.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f0x_0or.sdf @@ -146448,19 +146554,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gh3_0ev.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gh6_luo.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ghi_0x3.sdf -225: .. -225: ---------------------------------------------------------------------- -225: Ran 2 tests in 0.045s -225: -225: OK -225: -211/229 Test #225: pybindtest_example ............... Passed 2.74 sec -test 226 - Start 226: pybindtest_obconv_writers - -226: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" -226: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -226: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gi1_16y.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gi4_0ex.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gi7_0jr.sdf @@ -146488,7 +146581,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4glb_xxh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4glx_0xs.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gm5_0x9.sdf -226: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gm7_hci.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gny_sds.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gpj_0q1.sdf @@ -146895,19 +146987,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5a_67z.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5b_6b4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5c_7i6.sdf -222: .. -222: ---------------------------------------------------------------------- -222: Ran 2 tests in 26.250s -222: -222: OK -222: -212/229 Test #222: pytest_RInChI .................... Passed 27.49 sec -test 227 - Start 227: pybindtest_cdjsonformat - -227: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" -227: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -227: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5d_728.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5e_7b7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j5h_1k4.sdf @@ -146928,19 +147007,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jai_xu2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jbo_wph.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jbs_p52.sdf -226: ............................................................................................................................................. -226: ---------------------------------------------------------------------- -226: Ran 141 tests in 1.300s -226: -226: OK -226: -213/229 Test #226: pybindtest_obconv_writers ........ Passed 4.23 sec -test 228 - Start 228: pybindtest_pcjsonformat - -228: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" -228: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -228: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jbx_sk7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jby_fsk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jc5_1k5.sdf @@ -146951,7 +147017,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jda_a9s.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jdb_jdb.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jdd_fsc.sdf -227: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jds_1l4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jew_p00.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jfi_1kt.sdf @@ -146966,7 +147031,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jh7_1km.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jhq_b6f.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jhz_1kv.sdf -228: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ji9_1m3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jia_1k3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4jib_1l6.sdf @@ -147260,19 +147324,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0i_1uw.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0s_1uz.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0t_1v0.sdf -227: .......... -227: ---------------------------------------------------------------------- -227: Ran 10 tests in 0.009s -227: -227: OK -227: -214/229 Test #227: pybindtest_cdjsonformat .......... Passed 3.11 sec -test 229 - Start 229: pybindtest_roundtrip - -229: Test command: /usr/bin/cmake "-P" "/build/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" -229: Working Directory: /build/openbabel-3.1.1+dfsg/builddir/test -229: Test timeout computed to be: 1500 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0v_1v1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l10_a63.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l19_1ua.sdf @@ -147285,13 +147336,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2o_1dd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2x_yl2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2y_xxk.sdf -228: ................. -228: ---------------------------------------------------------------------- -228: Ran 17 tests in 0.240s -228: -228: OK -228: -215/229 Test #228: pybindtest_pcjsonformat .......... Passed 3.00 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l31_f08.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l32_1vf.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l33_f70.sdf @@ -147313,7 +147357,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6q_1wu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6s_1wq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6z_1dc.sdf -229: /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l70_1v9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7b_1vv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7c_1vw.sdf @@ -148731,51 +148774,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wr7_3tv.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wr8_3tx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wrb_3tw.sdf -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wrh_yy1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wrh_yy2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wrs_3u1.sdf @@ -148828,51 +148826,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x36_cht.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x3c_tnh.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x3j_3wr.sdf -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x3o_3y0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x3p_3lx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x3r_686.sdf @@ -149029,6 +148982,51 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y3p_46s.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y3t_46h.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y3t_46j.sdf +180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) +180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) +180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) +180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) +180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) +180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) +180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) +180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) +180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) +180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) +180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) +180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) +180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) +180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) +180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) +180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) +180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) +180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) +180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) +180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) +180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) +180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) +180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) +180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) +180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) +180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) +180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) +180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) +180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) +180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) +180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) +180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) +180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) +180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) +180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) +180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) +180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) +180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) +180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) +180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) +180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) +180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) +180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y3w_46q.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y3x_46p.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y41_46o.sdf @@ -149089,51 +149087,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y93_746.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y9b_mks.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y9e_mkt.sdf -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y9g_mku.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ya8_49w.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yab_4cn.sdf @@ -149157,51 +149110,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yd3_4aq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yd5_4av.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yde_4c7.sdf -182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydf_4b1.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydg_g3g.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydm_4aj.sdf @@ -149251,51 +149159,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo4_4ft.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo6_4gd.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo8_4ez.sdf -180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yog_4f5.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yoi_4f4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yoj_rfm.sdf @@ -149387,6 +149250,51 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z2l_m6f.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z34_on7.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z35_on9.sdf +181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z36_on3.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z3k_4kl.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z3v_4l6.sdf @@ -149767,6 +149675,51 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b4k_6dt.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b4l_6dw.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b4o_6dq.sdf +182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) +182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) +182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) +182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) +182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) +182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) +182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) +182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) +182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) +182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) +182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) +182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) +182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) +182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) +182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) +182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) +182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) +182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) +182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) +182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) +182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) +182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) +182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) +182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) +182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) +182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) +182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) +182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) +182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) +182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) +182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) +182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) +182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) +182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) +182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) +182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) +182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) +182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) +182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) +182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) +182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) +182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) +182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b59_kto.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b5b_akx.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5b5f_6f3.sdf @@ -149973,6 +149926,51 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cnm_52q.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coi_55k.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cok_52u.sdf +183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) +183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) +183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) +183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) +183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) +183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) +183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) +183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5con_52w.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coo_52z.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cop_53f.sdf @@ -150201,6 +150199,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtw_5f9.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du4_5ff.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du6_g59.sdf +216/229 Test #27: test_canonstable_1 ............... Passed 69.23 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du8_5fk.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5duc_g51.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5due_5fy.sdf @@ -150217,6 +150216,51 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwv_5j4.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx4_e0c.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx6_5gy.sdf +179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx7_5h6.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxh_5h2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxk_5j1.sdf @@ -151569,19 +151613,6 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5m96_q6y.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5m9w_7gr.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5m9x_7kp.sdf -214: ......./usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdin = io.open(p2cwrite, 'wb', bufsize) -214: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdout = io.open(c2pread, 'rb', bufsize) -214: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stderr = io.open(errread, 'rb', bufsize) -214: ...... -214: ---------------------------------------------------------------------- -214: Ran 13 tests in 76.587s -214: -214: OK -214: -216/229 Test #214: pytest_babel ..................... Passed 77.98 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ma7_7k0.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5maf_xin.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mag_7kc.sdf @@ -151752,6 +151783,19 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ndz_8un.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nev_72l.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nf7_8vz.sdf +214: ......./usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdin = io.open(p2cwrite, 'wb', bufsize) +214: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdout = io.open(c2pread, 'rb', bufsize) +214: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stderr = io.open(errread, 'rb', bufsize) +214: ...... +214: ---------------------------------------------------------------------- +214: Ran 13 tests in 67.587s +214: +214: OK +214: +217/229 Test #214: pytest_babel ..................... Passed 69.21 sec 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nf9_8vw.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nfa_8vq.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nfb_8vt.sdf @@ -152706,52 +152750,7 @@ 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf -217/229 Test #61: test_addh_1 ...................... Passed 106.23 sec -179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +218/229 Test #61: test_addh_1 ...................... Passed 85.87 sec 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -152797,51 +152796,6 @@ 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) @@ -152887,6 +152841,17 @@ 180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) +180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) +180: ok 2 # gradients +180: ok 3 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : fadvub.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- 182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) @@ -152931,18 +152896,97 @@ 182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) 182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) 182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -180: ok 2 # gradients -180: ok 3 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : fadvub.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) +183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) +183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) +183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) +183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) +183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) 182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) 182: ok 2 # gradients @@ -152954,7 +152998,6 @@ 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- -218/229 Test #27: test_canonstable_1 ............... Passed 116.09 sec 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -152994,99 +153037,11 @@ 181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) 181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) 181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) @@ -153131,6 +153086,50 @@ 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) +179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) @@ -153175,6 +153174,50 @@ 182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) +183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) +183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) +183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) +183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) +183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) +183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) +183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -153186,25 +153229,25 @@ 181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) 181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) 181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -153212,13 +153255,13 @@ 181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) @@ -153233,7 +153276,7 @@ 179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) 179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) 179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) @@ -153247,24 +153290,69 @@ 179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) 179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) +180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) +180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) +180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) +180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) +180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) +180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) +180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) +180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) +180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) +180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) +180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) +180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) +180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) +180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) +180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) +180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) +180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) +180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) +180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) +180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) +180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) +180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) +180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) +180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) +180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) +180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) +180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) +180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) +180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) +180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) +180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) +180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) +180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) +180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) +180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) +180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) +180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) +180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -153284,7 +153372,7 @@ 183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) 183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) 183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) @@ -153292,9 +153380,9 @@ 183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) 183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) 183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -153302,18 +153390,18 @@ 183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) 183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) 183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) @@ -153355,82 +153443,37 @@ 182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) -180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) -180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) -180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) -180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) -180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) -180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) -180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) -180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) -180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) -180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) -180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) -180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) -180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) -180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) -180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) -180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) -180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) -180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) -180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) -180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) -180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) -180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) -180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) -180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) -180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) -180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) -180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) -180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) -180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) -180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) -180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) -180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) -180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) -180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) -180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) -180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) -180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) 181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) 181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) 181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) 181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) 181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) 181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) 181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) 181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) 181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) @@ -153438,58 +153481,13 @@ 181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) 181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) @@ -153504,7 +153502,7 @@ 182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) @@ -153512,7 +153510,7 @@ 182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) 182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) @@ -153528,58 +153526,13 @@ 182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) @@ -153594,7 +153547,7 @@ 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) @@ -153610,7 +153563,7 @@ 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) @@ -153618,17 +153571,107 @@ 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -153678,63 +153721,54 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 2 # gradients -179: ok 3 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) +182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) +182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) +182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) +182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) +182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) +182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) +182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) +182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) +182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) +182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) +182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) +182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) +182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) +182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) +182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) +182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) +182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) +182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) +182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) +182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) +182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) +182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) 183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) 183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -153784,67 +153818,61 @@ 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- -182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) -182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) -182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) -182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) -182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) -182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) -182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) -182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) -182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) -182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) -182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) -182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) -182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) -182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) -182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) -182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) -182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) -182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) -182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) -182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) -182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) -182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) -182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) -182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) -182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) -182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) -182: ok 4 # gradients -182: ok 5 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fiybiy.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +179: ok 2 # gradients +179: ok 3 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) @@ -153852,7 +153880,7 @@ 180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) 180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) 180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) @@ -153860,7 +153888,7 @@ 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) @@ -153887,6 +153915,21 @@ 180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) +182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) +182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) +182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) +182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) +182: ok 4 # gradients +182: ok 5 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fiybiy.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) 180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) 180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) @@ -153916,8 +153959,8 @@ 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -153946,50 +153989,6 @@ 181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) 181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) 181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) -179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) -179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) -179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) -179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) -179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) -179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) -179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) -179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) @@ -153997,9 +153996,9 @@ 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients @@ -154011,50 +154010,6 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) -183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) -183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) -183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) -183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) -183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) -183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) -183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) -183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) -183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) @@ -154068,7 +154023,7 @@ 182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) @@ -154099,48 +154054,94 @@ 182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -179: ok 4 # gradients -179: ok 5 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) +183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) -183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) -183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) -183: ok 4 # gradients -183: ok 5 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) +183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) +183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) +183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) +183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) +183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) +183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) +183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) +183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) +179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) +179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) +179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) +179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) +179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) +179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) +179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) +179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) @@ -154154,7 +154155,7 @@ 180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) 180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) 180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) 180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) @@ -154185,6 +154186,48 @@ 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +179: ok 4 # gradients +179: ok 5 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) +183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) +183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) +183: ok 4 # gradients +183: ok 5 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) @@ -154274,6 +154317,51 @@ 182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) +180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) +180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) +180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) +180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) +180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) +180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) +180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) +180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) +180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) +180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) +180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) +180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) +180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) +180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) +180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) +180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) +180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) +180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) +180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) +180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) +180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) +180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) +180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) +180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) +180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) +180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) +180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) +180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) +180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) +180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) +180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) +180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) +180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) +180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) +180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) +180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) +180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) +180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) +180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) +180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) +180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) +180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) +180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) +180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) +180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) 183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) @@ -154288,7 +154376,7 @@ 183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) 183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) @@ -154332,8 +154420,8 @@ 179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) 179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) 179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) 179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) @@ -154362,51 +154450,6 @@ 179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) -180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) -180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) -180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) -180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) -180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) -180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) -180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) -180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) -180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) -180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) -180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) -180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) -180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) -180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) -180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) -180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) -180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) -180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) -180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) -180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) -180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) -180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) -180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) -180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) -180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) -180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) -180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) -180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) -180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) -180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) -180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) -180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) -180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) -180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) -180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) -180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) -180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) -180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) -180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) -180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) -180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) -180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) -180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) -180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) -180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) @@ -154418,7 +154461,7 @@ 181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) 181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) @@ -154461,15 +154504,15 @@ 183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) 183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) 183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 6 # gradients @@ -154490,15 +154533,15 @@ 179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) 179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) 179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) 179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) 179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) 179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) @@ -154506,7 +154549,7 @@ 179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) 179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 6 # gradients @@ -154575,7 +154618,7 @@ 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) @@ -154583,7 +154626,7 @@ 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) @@ -154591,9 +154634,9 @@ 180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) 180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) 180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) 180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) @@ -154613,7 +154656,7 @@ 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -154657,7 +154700,7 @@ 183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) 183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) 183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -154666,14 +154709,14 @@ 183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) @@ -154710,14 +154753,14 @@ 179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) 179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) 179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -179: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) 179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) 179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) 179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) 179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) @@ -154802,7 +154845,7 @@ 182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) @@ -154810,67 +154853,9 @@ 182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) -179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -179: ok 8 # gradients -179: ok 9 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) -183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) -183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) -183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) -183: ok 8 # gradients -183: ok 9 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) @@ -154904,23 +154889,81 @@ 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) +183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) +183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) +183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) +183: ok 8 # gradients +183: ok 9 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) +179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) +179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) +179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) +179: ok 8 # gradients +179: ok 9 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) @@ -154928,7 +154971,7 @@ 182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) @@ -154942,7 +154985,7 @@ 182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 6 # gradients @@ -154959,13 +155002,13 @@ 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) 180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) @@ -154973,7 +155016,7 @@ 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) @@ -154981,9 +155024,9 @@ 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) 180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- @@ -154999,7 +155042,7 @@ 181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) @@ -155043,13 +155086,13 @@ 183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) 183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) 183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) 183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) 183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155213,7 +155256,7 @@ 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155221,13 +155264,13 @@ 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) 181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155258,6 +155301,30 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 10 # gradients +181: ok 11 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) @@ -155348,30 +155415,6 @@ 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 10 # gradients -181: ok 11 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) @@ -155516,7 +155559,7 @@ 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -155554,50 +155597,6 @@ 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) @@ -155610,7 +155609,7 @@ 179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) 179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) 179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155642,6 +155641,50 @@ 179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) @@ -155662,7 +155705,7 @@ 182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) 182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) 182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) 182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) @@ -155672,7 +155715,7 @@ 182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) 182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) 182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) @@ -155731,50 +155774,7 @@ 180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 8 # gradients -182: ok 9 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : semdix.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) @@ -155783,7 +155783,7 @@ 181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) 181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155820,6 +155820,116 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) +180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) +180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) +180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) +180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) +180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) +180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) +180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) +180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) +180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) +180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) +180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) +180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) +180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) +180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) +180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 8 # gradients +180: ok 9 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : semdix.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 12 # gradients +181: ok 13 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) +182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) +182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) +182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) +182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) +182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) +182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) +182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) +182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) +182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) +182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) +182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) +182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 8 # gradients +182: ok 9 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : semdix.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) @@ -155834,7 +155944,7 @@ 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155865,7 +155975,7 @@ 183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -179: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -155910,73 +156020,6 @@ 179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 12 # gradients -181: ok 13 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 8 # gradients -180: ok 9 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : semdix.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- 183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) @@ -156025,6 +156068,50 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) +180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) +180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) +180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) +180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) +180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) +180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) +180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) +180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) +180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) +180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) +180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) +180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) +180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) +180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) +180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) +180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) +180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) +180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) +180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) +180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) +180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) +180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) +180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) +180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) +180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) +180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) +180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) +180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) +180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) +180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) +180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) +180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) +180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) @@ -156113,50 +156200,6 @@ 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) 183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) @@ -156245,51 +156288,6 @@ 179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) -182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) -182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) -182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) -182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) -182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) -182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) -182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) -182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) -182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) -182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) -182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) -182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) -182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) -182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) -182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) -182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) -182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) -182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) -182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) -182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) -182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) -182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) -182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) -182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) -182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) @@ -156335,10 +156333,55 @@ 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) +182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) +182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) +182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) +182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) +182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) +182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) +182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) +182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) +182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) +182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) +182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) +182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) +182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) +182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) +182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) +182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) +182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) +182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) +182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) +182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) +182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) +182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) +182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) +182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) +182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) +182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) @@ -156370,7 +156413,7 @@ 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) @@ -156470,51 +156513,6 @@ 179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) -182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) -182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) -182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) -182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) -182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) -182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) -182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) -182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) -182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) -182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) -182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) -182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) -182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) -182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) -182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) -182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) -182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) -182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) @@ -156560,13 +156558,58 @@ 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) +182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) +182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) +182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) +182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) +182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) +182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) +182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) +182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) +182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) +182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) +182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) +182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) +182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) +182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) +182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) +182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) +182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) +182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) 180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) 180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) @@ -156574,7 +156617,7 @@ 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) @@ -156582,7 +156625,7 @@ 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) @@ -156590,7 +156633,7 @@ 180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) 180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) @@ -156598,7 +156641,7 @@ 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) @@ -156695,50 +156738,6 @@ 179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) -182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) -182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) -182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) -182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) -182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) -182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) -182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) -182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) -182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) -182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) -182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) -182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) -182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) -182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) @@ -156778,13 +156777,13 @@ 181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) @@ -156792,7 +156791,7 @@ 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) @@ -156800,7 +156799,7 @@ 180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) 180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) @@ -156808,7 +156807,7 @@ 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) @@ -156816,7 +156815,7 @@ 180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) 180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) 180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) @@ -156827,6 +156826,50 @@ 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) +182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) +182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) +182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) +182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) +182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) +182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) +182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) +182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) +182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) +182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) +182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) +182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) +182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) +182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) +182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) +182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) +182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) @@ -156866,9 +156909,9 @@ 183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) @@ -156910,17 +156953,117 @@ 179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) 179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) 179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) +181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) +181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) +181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) +181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) +181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) +180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) +180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) +180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) +180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) +180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) +180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) +180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) +180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) +180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) +180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) +180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) +180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) +180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) +180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) +180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) +180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) +180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) +180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) +180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) +180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) +180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) +180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 10 # gradients +180: ok 11 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : surdox02.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- 182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) @@ -156936,7 +157079,7 @@ 182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) 182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) 182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) @@ -156944,7 +157087,7 @@ 182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) @@ -156960,7 +157103,7 @@ 182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: ok 10 # gradients 182: ok 11 # energy 182: ---------------------------------------------------------------------------------------- @@ -156970,112 +157113,12 @@ 182: 182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 182: ---------------------------------------------------------------------------------------- -180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) -180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) -180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) -180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) -180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) -180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) -180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) -180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) -180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) -180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) -180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) -180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) -180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) -180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) -180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) -180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) -180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) -180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) -180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) -180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) -180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) -180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) -180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 10 # gradients -180: ok 11 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : surdox02.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- 183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) 183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -157089,7 +157132,7 @@ 183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) @@ -157097,7 +157140,7 @@ 183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) 183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) 183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) 183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) @@ -157105,9 +157148,9 @@ 183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) 183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) @@ -157118,9 +157161,9 @@ 179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -157134,7 +157177,7 @@ 179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) 179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) 179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) @@ -157152,7 +157195,7 @@ 179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) @@ -157160,6 +157203,51 @@ 179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) +181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) +181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) +181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) +181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) +181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) +181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) +181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) +181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) +181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) +181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) +181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) +181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) @@ -157174,8 +157262,8 @@ 182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) 182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) -182: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) 182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) @@ -157218,8 +157306,8 @@ 180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) 180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) 180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) -180: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) 180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) 180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) @@ -157248,51 +157336,6 @@ 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) 183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) @@ -157331,7 +157374,7 @@ 183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) @@ -157392,7 +157435,7 @@ 182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) 182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) @@ -157436,8 +157479,8 @@ 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -180: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) @@ -157474,7 +157517,7 @@ 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) @@ -157518,7 +157561,7 @@ 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) 183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) @@ -157605,50 +157648,51 @@ 179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) -182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) -182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) -182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) -182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) -182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) -182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) -182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) -182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) -182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) -182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) -182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) -182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) -182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) -182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) -182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) -182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) -182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) -182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) -182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) -182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) -182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) -182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) -182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) -182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) -182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) -182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) -182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) -182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) -182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) -182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) -182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) -182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) +181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) +181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) +181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) +181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) +181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) +181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) +181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) +181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) +181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) +181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) +181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) +181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) +181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) +181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) @@ -157693,6 +157737,50 @@ 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) +182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) +182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) +182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) +182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) +182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) +182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) +182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) +182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) +182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) +182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) +182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) +182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) +182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) +182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) +182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) +182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) +182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) +182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) +182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) +182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) +182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) +182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) +182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) +182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) +182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) +182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) +182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) +182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) +182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) +182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) +182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) +182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) +182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) 183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) 183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -157738,51 +157826,6 @@ 183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) -181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) -181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) -181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) -181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) -181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) -181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) -181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) -181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) -181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) -181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) -181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) -181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) -181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -157829,51 +157872,6 @@ 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) -182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) -182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) -182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) -182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) -182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) -182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) -182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) -182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) -182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) -182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) -182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) -182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) -182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) -182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) -182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) -182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) -182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) -182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) -182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) -182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) -182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) -182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) -182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) -182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) -182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) -182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) -182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) -182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) -182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) -182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) @@ -157919,51 +157917,52 @@ 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) -183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) -183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) -183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +18: 137 +182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) +182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) +182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) +182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) +182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) +182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) +182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) +182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) +182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) +182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) +182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) +182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) +182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) +182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) +182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) +182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) +182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) +182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) +182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) +182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) +182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) +182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) +182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) +182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) +182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) +182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) +182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) +182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) +182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) +182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) +182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) @@ -157982,15 +157981,15 @@ 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) @@ -157998,18 +157997,62 @@ 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -18: 137 +183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) +183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) +183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) +183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) @@ -158026,35 +158069,125 @@ 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) 179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) 179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) +180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) +180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) +180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) +180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) +180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) +180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) +180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) +180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) +180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) +180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) +180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) +180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) +180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) +180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) +180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) +180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) +180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) +180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) +180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) +180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) +180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) +180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) +180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) +180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) +180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) +180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) +180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) +180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) +180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) @@ -158069,7 +158202,7 @@ 182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) @@ -158105,164 +158238,74 @@ 183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) 183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) 183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) -180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) -180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) -180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) -180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) -180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) -180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) -180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) -180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) -180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) -180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) -180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) -180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) -180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) -180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) -180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) -180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) -180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) -180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) -180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) -180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) -180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) -180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) -180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) -180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) -180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) -180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) -180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) -180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) -180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) 179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) 179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) 179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) 179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) @@ -158280,8 +158323,52 @@ 179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) 182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) 182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) 182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) @@ -158297,7 +158384,7 @@ 182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) @@ -158305,7 +158392,7 @@ 182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) 182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) 182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) @@ -158313,7 +158400,7 @@ 182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) 182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) 182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) @@ -158324,50 +158411,6 @@ 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) @@ -158376,13 +158419,13 @@ 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) 181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) @@ -158392,71 +158435,71 @@ 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) 179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) @@ -158464,7 +158507,7 @@ 179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) @@ -158472,40 +158515,123 @@ 179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) 179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) 179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) +181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) +181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) +181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) +181: ok 14 # gradients +181: ok 15 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) 182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) 182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) 182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) @@ -158513,7 +158639,7 @@ 182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) @@ -158521,7 +158647,7 @@ 182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) 182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) 182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) @@ -158529,7 +158655,7 @@ 182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) @@ -158537,7 +158663,7 @@ 182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) @@ -158545,49 +158671,11 @@ 182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -181: ok 14 # gradients -181: ok 15 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- 183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -158595,7 +158683,7 @@ 183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) 183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) @@ -158609,7 +158697,7 @@ 183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) 183: ok 14 # gradients @@ -158623,9 +158711,9 @@ 183: ---------------------------------------------------------------------------------------- 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -158633,13 +158721,13 @@ 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -158659,51 +158747,40 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- -180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 14 # gradients +180: ok 15 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : vuwxug.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- 182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) @@ -158720,7 +158797,7 @@ 182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) @@ -158782,40 +158859,6 @@ 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 14 # gradients -180: ok 15 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : vuwxug.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- 183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) 183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) @@ -158904,6 +158947,50 @@ 179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) +180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) +180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) +180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) +180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) +180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) +180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) +180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) +180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) +180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) +180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) +180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) +180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) +180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) +180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) 182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) @@ -158993,88 +159080,6 @@ 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) -180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) -180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) -180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) -180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) -180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) -180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) -180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) -180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) -180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) -180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) -180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) -180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) -180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) -180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) -182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) -182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) -182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) -182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) -182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) -182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) -182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) -182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) -182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) -182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) -182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) -182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -182: ok 16 # gradients -219/229 Test #182: test_ffmmff94_4 .................. Passed 1020.17 sec 183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) @@ -159120,6 +159125,44 @@ 183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) +180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) +180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) +180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) +180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) +180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) +180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) +180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) +180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) +180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) +180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) +180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) +180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) +180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +180: ok 16 # gradients +219/229 Test #180: test_ffmmff94_2 .................. Passed 1055.48 sec 179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) @@ -159165,44 +159208,44 @@ 179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) -180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) -180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) -180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) -180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) -180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) -180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) -180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) -180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) -180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) -180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) -180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) -180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -180: ok 16 # gradients -220/229 Test #180: test_ffmmff94_2 .................. Passed 1040.48 sec +182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) +182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) +182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) +182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) +182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) +182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) +182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) +182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) +182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) +182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) +182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) +182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) +182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +182: ok 16 # gradients +220/229 Test #182: test_ffmmff94_4 .................. Passed 1058.29 sec 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) @@ -159352,7 +159395,7 @@ 181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -159360,15 +159403,15 @@ 181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -159376,15 +159419,15 @@ 181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -159392,7 +159435,7 @@ 181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -159405,50 +159448,6 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) @@ -159463,73 +159462,94 @@ 183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) 183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 16 # gradients -179: ok 17 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) 183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 16 # gradients 183: ok 17 # energy 183: ---------------------------------------------------------------------------------------- @@ -159539,6 +159559,29 @@ 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- +179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 16 # gradients +179: ok 17 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) @@ -159583,50 +159626,6 @@ 181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) @@ -159671,6 +159670,50 @@ 183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) @@ -159716,51 +159759,6 @@ 181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) @@ -159806,6 +159804,51 @@ 183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) @@ -160790,6 +160833,48 @@ 181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 18 # gradients +181: ok 19 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- 179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) @@ -160880,746 +160965,17 @@ 183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 18 # gradients -181: ok 19 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 18 # gradients -179: ok 19 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 18 # gradients -183: ok 19 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) -181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) -181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) -181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) -181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) -181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) -181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) -181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) -181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) -181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) -179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) -179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) -179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) -179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) -179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) -183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) -183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) -183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) -183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) -183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) -183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) -183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) -183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) -183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) -183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) -181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) -181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) -181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) -181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) -181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) -179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) -179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) -183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) -183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) -183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) -183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) -183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) -183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) -183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) -183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) -183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) -183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) -181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) -181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) -181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) -181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) -181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) -179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) -179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) -183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) -183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) -183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) -183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) -183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) -183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) -183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) -181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) -181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) -181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) -181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) -181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 20 # gradients -179: ok 21 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) -181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 20 # gradients -181: ok 21 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 20 # gradients -183: ok 21 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -221/229 Test #17: test_builder_1 ...................***Timeout 1500.19 sec +221/229 Test #17: test_builder_1 ...................***Timeout 1501.07 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -222/229 Test #18: test_builder_2 ...................***Timeout 1500.20 sec +222/229 Test #18: test_builder_2 ...................***Timeout 1501.21 sec Starting filterset.sdf 56 137 -223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.15 sec +223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.84 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -161802,7 +161158,7 @@ angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -161820,7 +161176,7 @@ torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) @@ -161834,31 +161190,31 @@ angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) @@ -161866,41 +161222,41 @@ angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -161965,7 +161321,7 @@ torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -162001,9 +161357,9 @@ 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) - strbnd ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients @@ -162029,8 +161385,8 @@ strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) - vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) @@ -162068,15 +161424,15 @@ angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) @@ -162084,7 +161440,7 @@ angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients @@ -162110,14 +161466,14 @@ strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) - vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) @@ -162294,7 +161650,7 @@ bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -162326,7 +161682,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -162568,17 +161924,17 @@ angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -162592,7 +161948,7 @@ angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) @@ -162610,7 +161966,7 @@ torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) @@ -162768,63 +162124,63 @@ angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) @@ -162842,7 +162198,7 @@ torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) @@ -162850,7 +162206,7 @@ torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) @@ -162858,29 +162214,29 @@ torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) @@ -162888,9 +162244,9 @@ angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -162898,13 +162254,13 @@ torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -163072,50 +162428,50 @@ bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- @@ -163572,251 +162928,8 @@ torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) - bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) - angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) - strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) - torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) - oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) - vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) - bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) - angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) - strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) - torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) - oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) - vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) - bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) - angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) - strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) - torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) - oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) - vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) - bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) - angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) - strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) - oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) - vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -ok 18 # gradients -ok 19 # energy ----------------------------------------------------------------------------------------- - - VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr - - -ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ----------------------------------------------------------------------------------------- - 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) - bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) - angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) - strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) - torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) - oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) - vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) - electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) - 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) - bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) - angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) - strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) - torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) - oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) - vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) - electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) - 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) - bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) - angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) - strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) - torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) - oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) - vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) - electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) - 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) - bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) - angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) - strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) - torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) - oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) - vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) - electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) - 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) - bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) - angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) - strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) - torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) - oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) - vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) - electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) - 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) - bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) - angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) - strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) - torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) - oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) - vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) - electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) - 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) - bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) - angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) - strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) - torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) - oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) - vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) - electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) - 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) - bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) - angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) - strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) - oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) - vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) - electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) - 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) - bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) - angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) - strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) - torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) - oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) - vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) - electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) - bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) - angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) - strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) - torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) - oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) - vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) - electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) - bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) - angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) - strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) - torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) - vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) - electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) - bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) - angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) - strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) - torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) - oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) - vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) - electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) - bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) - angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) - strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) - torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) - oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) - vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) - electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) - bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) - angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) - strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) - torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) - vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) - electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) - bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) - angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) - strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) - vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) - electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) - bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) - angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) - strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) - bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) - angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) - strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) - torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) - bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) - angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) - strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) - torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) - bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) - angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) - strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) - torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) - bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) - angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) - strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) - torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) - bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) - angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) - strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) - torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) - bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) - angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) - strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) - torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) - bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) - angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) - strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) - torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) - bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) - angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) - strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) - torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -ok 20 # gradients -ok 21 # energy ----------------------------------------------------------------------------------------- - - VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr - - -ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ----------------------------------------------------------------------------------------- -224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.18 sec +224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1501.14 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -163895,7 +163008,7 @@ angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) @@ -163999,7 +163112,7 @@ angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) @@ -164015,25 +163128,25 @@ angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -164041,45 +163154,45 @@ torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) @@ -164087,7 +163200,7 @@ angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) @@ -164097,7 +163210,7 @@ torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -164161,8 +163274,8 @@ strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) - vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -164198,9 +163311,9 @@ 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) - strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients @@ -164267,7 +163380,7 @@ torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) @@ -164298,7 +163411,7 @@ angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -164372,7 +163485,7 @@ strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) @@ -164410,7 +163523,7 @@ bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -164418,13 +163531,13 @@ bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) + angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -164485,7 +163598,7 @@ strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -164531,7 +163644,7 @@ bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -164765,17 +163878,17 @@ angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -164789,15 +163902,15 @@ angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) @@ -164805,15 +163918,15 @@ angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) @@ -164853,7 +163966,7 @@ angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) @@ -164861,7 +163974,7 @@ angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) @@ -164967,15 +164080,15 @@ torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) @@ -164983,31 +164096,31 @@ torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) @@ -165015,21 +164128,21 @@ torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) @@ -165047,13 +164160,13 @@ torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) @@ -165063,45 +164176,45 @@ torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -165269,7 +164382,7 @@ bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) - torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -165277,15 +164390,15 @@ bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -165293,15 +164406,15 @@ bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -165309,7 +164422,7 @@ bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -165811,209 +164924,8 @@ ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- - 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) - bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) - angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) - strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) - torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) - oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) - vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) - electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) - 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) - bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) - angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) - strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) - torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) - oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) - vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) - electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) - 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) - bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) - angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) - strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) - torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) - oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) - vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) - electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) - 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) - bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) - angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) - strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) - torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) - oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) - vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) - electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) - 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) - bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) - angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) - strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) - torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) - oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) - vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) - electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) - 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) - bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) - angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) - strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) - torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) - oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) - vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) - electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) - 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) - bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) - angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) - strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) - torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) - oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) - vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) - electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) - 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) - bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) - angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) - strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) - oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) - vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) - electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) - 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) - bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) - angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) - strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) - torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) - oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) - vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) - electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) - bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) - angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) - strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) - torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) - oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) - vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) - electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) - bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) - angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) - strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) - torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) - vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) - electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) - bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) - angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) - strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) - torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) - oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) - vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) - electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) - bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) - angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) - strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) - torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) - oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) - vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) - electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) - bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) - angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) - strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) - torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) - vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) - electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) - bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) - angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) - strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) - vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) - electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) - bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) - angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) - strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) - bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) - angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) - strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) - torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) - bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) - angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) - strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) - torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) - bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) - angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) - strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) - torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) - bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) - angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) - strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) - bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) - angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) - strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) - torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) - bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) - angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) - strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) - torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) - bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) - angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) - strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) - torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) - bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) - angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) - strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) - torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -ok 20 # gradients -ok 21 # energy ----------------------------------------------------------------------------------------- - - VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr - - -ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ----------------------------------------------------------------------------------------- -225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.05 sec +225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1501.29 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -166092,7 +165004,7 @@ angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) @@ -166196,7 +165108,7 @@ angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) @@ -166220,7 +165132,7 @@ angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) @@ -166228,9 +165140,9 @@ angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -166238,15 +165150,15 @@ torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) @@ -166254,21 +165166,21 @@ torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) @@ -166278,7 +165190,7 @@ torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) @@ -166286,7 +165198,7 @@ torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) @@ -166294,7 +165206,7 @@ torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -166359,7 +165271,7 @@ torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -166395,9 +165307,9 @@ 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) - strbnd ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients @@ -166423,7 +165335,7 @@ strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) - vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) @@ -166470,15 +165382,15 @@ angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients @@ -166495,7 +165407,7 @@ angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) @@ -166504,14 +165416,14 @@ strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) - vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) @@ -166569,13 +165481,13 @@ strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) - torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -166682,7 +165594,7 @@ strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -166734,7 +165646,7 @@ electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) - angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) + angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -166962,17 +165874,17 @@ angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -166986,7 +165898,7 @@ angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) @@ -166994,7 +165906,7 @@ angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) @@ -167002,9 +165914,9 @@ angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) @@ -167050,7 +165962,7 @@ angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) @@ -167058,7 +165970,7 @@ angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) @@ -167164,15 +166076,15 @@ torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) @@ -167180,15 +166092,15 @@ torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) @@ -167196,55 +166108,55 @@ torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) - electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) @@ -167252,23 +166164,23 @@ torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) @@ -167276,15 +166188,15 @@ torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) - electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -167292,7 +166204,7 @@ torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) @@ -167306,7 +166218,7 @@ angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) ok 14 # gradients @@ -167466,50 +166378,50 @@ bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) - torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) + electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- @@ -167966,266 +166878,23 @@ torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) - bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) - angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) - strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) - torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) - oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) - vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) - bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) - angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) - strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) - torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) - oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) - vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) - bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) - angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) - strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) - torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) - oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) - vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) - bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) - angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) - strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) - torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) - oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) - vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -ok 18 # gradients -ok 19 # energy ----------------------------------------------------------------------------------------- - - VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr - - -ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ----------------------------------------------------------------------------------------- - 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) - bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) - angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) - strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) - torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) - oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) - vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) - electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) - 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) - bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) - angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) - strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) - torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) - oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) - vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) - electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) - 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) - bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) - angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) - strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) - torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) - oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) - vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) - electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) - 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) - bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) - angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) - strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) - torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) - oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) - vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) - electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) - 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) - bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) - angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) - strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) - torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) - oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) - vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) - electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) - 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) - bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) - angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) - strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) - torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) - oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) - vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) - electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) - 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) - bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) - angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) - strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) - torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) - oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) - vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) - electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) - 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) - bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) - angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) - strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) - oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) - vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) - electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) - 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) - bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) - angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) - strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) - torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) - oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) - vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) - electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) -10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) - bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) - angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) - strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) - torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) - oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) - vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) - electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) -11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) - bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) - angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) - strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) - torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) - oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) - vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) - electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) -12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) - bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) - angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) - strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) - torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) - oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) - vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) - electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) -13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) - bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) - angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) - strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) - torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) - oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) - vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) - electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) -14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) - bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) - angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) - strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) - torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) - vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) - electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) -15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) - bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) - angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) - strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) - torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) - oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) - vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) - electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) -16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) - bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) - angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) - strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) - torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) - bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) - angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) - strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) - torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) - electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) - bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) - angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) - strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) - torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) - bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) - angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) - strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) - torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) - electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) - bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) - angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) - strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) - torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) - oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) - bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) - angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) - strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) - torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) - bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) - angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) - strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) - torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) - bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) - angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) - strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) - torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) - electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) - bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) - angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) - strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) - torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) - oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) - vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) - electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -ok 20 # gradients -ok 21 # energy ----------------------------------------------------------------------------------------- - - VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr - - -ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ----------------------------------------------------------------------------------------- -226/229 Test #215: pytest_sym .......................***Timeout 1500.21 sec +226/229 Test #215: pytest_sym .......................***Timeout 1500.44 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -227/229 Test #218: pytest_distgeom ..................***Timeout 1500.10 sec +227/229 Test #218: pytest_distgeom ..................***Timeout 1500.35 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -228/229 Test #224: pybindtest__pybel ................***Timeout 1500.15 sec +228/229 Test #224: pybindtest__pybel ................***Timeout 1500.25 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu -229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.15 sec +229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.17 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/x86_64-linux-gnu 95% tests passed, 11 tests failed out of 229 -Total Test time (real) = 1564.42 sec +Total Test time (real) = 1534.55 sec The following tests FAILED: 17 - test_builder_1 (Timeout) @@ -168242,7 +166911,7 @@ Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -dh_auto_test: error: cd builddir && make -j15 test ARGS\+=--verbose ARGS\+=-j15 returned exit code 2 +dh_auto_test: error: cd builddir && make -j16 test ARGS\+=--verbose ARGS\+=-j16 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp @@ -168251,7 +166920,7 @@ debian/rules override_dh_auto_install make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_auto_install - cd builddir && make -j15 install DESTDIR=/build/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + cd builddir && make -j16 install DESTDIR=/build/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall @@ -168633,15 +167302,15 @@ dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-9_amd64.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-9_amd64.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-9_amd64.deb'. +dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-9_amd64.deb'. +dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-9_amd64.deb'. +dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-9_amd64.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-9_amd64.deb'. +dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-9_amd64.deb'. +dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-9_amd64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-9_all.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-9_amd64.deb'. -dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-9_amd64.deb'. -dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-9_amd64.deb'. -dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-9_amd64.deb'. -dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-9_amd64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-9_amd64.deb'. -dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-9_amd64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-9_amd64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-9_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -168649,12 +167318,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/772677/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/2682222 and its subdirectories -I: Current time: Sat May 20 15:32:43 -12 2023 -I: pbuilder-time-stamp: 1684639963 +I: removing directory /srv/workspace/pbuilder/772677 and its subdirectories +I: Current time: Sun Jun 23 00:34:49 +14 2024 +I: pbuilder-time-stamp: 1719052489