Package: openbabel Version: 2.1.1-2 Severity: wishlist
Man pages are missing for the following executables obenergy obminimize obrotamer roundtrip I am attaching a man page for obminimize that I just generated with doxygen from the obminimize.cpp source files from the debian source (2.1.1). I don't know why doxygen does not want to build the obenergy or obrotamer man pages from the respective .cpp files. BTW, the roundtrip executable gives the following usage information: [EMAIL PROTECTED] roundtrip Usage: roundtest <file1> <file2> which I find sort of confusing. Sorry for mixing the two things into one bug report. I noticed that in the sourceforge svn the man pages are there, except the one for roundtrip. Maybe time for an upload of an svn version? Best regards, and thanks, Johannes Ranke -- System Information: Debian Release: lenny/sid APT prefers unstable APT policy: (500, 'unstable'), (500, 'stable'), (1, 'experimental') Architecture: amd64 (x86_64) Kernel: Linux 2.6.24-1-amd64 (SMP w/1 CPU core) Locale: [EMAIL PROTECTED], [EMAIL PROTECTED] (charmap=ISO-8859-15) Shell: /bin/sh linked to /bin/bash Versions of packages openbabel depends on: ii libc6 2.7-7 GNU C Library: Shared libraries ii libgcc1 1:4.3-20080202-1 GCC support library ii libopenbabel2 2.1.1-2 Convert and manipulate chemical da ii libstdc++6 4.3-20080202-1 The GNU Standard C++ Library v3 ii zlib1g 1:1.2.3.3.dfsg-11 compression library - runtime openbabel recommends no packages. -- no debconf information
..TH "obminimize" 1 "14 Feb 2008" "Version 2.1" "Open Babel" \" -*- nroff -*- ..ad l ..nh ..SH NAME minimize \- the energy for a molecule ..br ..PP \fBSYNOPSIS\fP ..RE ..PP \fBobminimize\fP [options] <filename> ..PP \fBDESCRIPTION\fP ..RE ..PP The obminimize tool can be used to minimize the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.) ..PP \fBOPTIONS\fP ..RE ..PP If no filename is given, obminimize will give all options including the available forcefields. ..PP \fB-n\fP <steps>: Specify the maximum number of steps ..br ..br \fB-ff\fP <forcefield>: Select the forcefield ..br ..br ..PP \fBEXAMPLES\fP ..IP "\(bu" 2 View the possible options, including available forcefields: obminimize ..IP "\(bu" 2 Minimize the energy for the molecule(s) in file test.mol2: obminimize test.mol2 ..IP "\(bu" 2 Minimize the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield: obminimize -ff Ghemical test.mol2 ..IP "\(bu" 2 Minimize the energy for the molecule(s) in file test.mol2 and set the maximum numer of steps to 300: obenergy -n 300 test.mol2 ..PP ..RE ..PP \fBAUTHORS\fP ..RE ..PP The obminimize program was contributed by \fBTim\fP \fBVandermeersch\fP. ..PP Open Babel is currently maintained by \fBGeoff\fP \fBHutchison\fP, \fBChris\fP \fBMorley\fP and \fBMichael\fP \fBBanck\fP. ..PP For more contributors to Open Babel, see http://openbabel.sourceforge.net/THANKS.shtml ..PP \fBCOPYRIGHT\fP Copyright (C) 2007 by Tim Vandermeersch. ..br ..br This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. ..br ..br This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. ..RE ..PP \fBSEE ALSO\fP The web pages for Open Babel can be found at: http://openbabel.sourceforge.net/ ..br The web pages for Open Babel Molecular Mechanics can be found at: http://openbabel.sourceforge.net/wiki/Molecular_mechanics ..br ..RE ..PP
