Could you use "--" for options where the keyword is more than one letter, and "-" only for those with a single letter?
- Noel On 5 February 2015 at 14:34, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > I now made a program obthermo that works like this: > > % obthermo methane-g3-298.log > obthermo - extract thermochemistry data from quantum chemistry logfiles > Found symmetry number 1 in methane-g3-298.log > DeltaHform(0K) -16.2427 kcal/mol > DeltaHform(298.149K) -18.1592 kcal/mol > DeltaSform(298.149K) -14.5067 cal/mol K > DeltaGform(298.149K) -13.834 kcal/mol > S0(298.149K) 49.3317 cal/mol K > > However, the symmetry number is wrong, therefore: > % obthermo -symm 12 methane-g3-298.log > obthermo - extract thermochemistry data from quantum chemistry logfiles > Found symmetry number 1 in methane-g3-298.log > Changing symmetry number to 12 > Applying rotational entropy correction Srot -4.93802 > Applying correction to free energy T Srot > DeltaHform(0K) -16.2427 kcal/mol > DeltaHform(298.149K) -18.1592 kcal/mol > DeltaSform(298.149K) -19.4448 cal/mol K > DeltaGform(298.149K) -15.3063 kcal/mol > S0(298.149K) 44.3937 cal/mol K > > > That seems to work, so I will prepare a patch for this. > > However it would be extremely helpful if someone can give me a pointer > as to how to use OB to get the symmetry number! > > Thanks, > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > ------------------------------------------------------------------------------ > Dive into the World of Parallel Programming. The Go Parallel Website, > sponsored by Intel and developed in partnership with Slashdot Media, is your > hub for all things parallel software development, from weekly thought > leadership blogs to news, videos, case studies, tutorials and more. Take a > look and join the conversation now. http://goparallel.sourceforge.net/ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
