[gmx-developers] Case sensetive Moleculetypes

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Wed Nov 25 14:01:36 CET 2015

David van der Spoel писал 25-11-2015 14:58:
> On 25/11/15 12:36, Alexey Shvetsov wrote:
>> Hi!
>> Is it intentional to have case insensetive moleculetypes?
>> Use case where case sensetive types needed is for example system 
>> created
>> from pdb file that has more then 23+ chains. PDB format allows to use
>> both uppercase and lowercase letters for chain names. So if you for
>> example has protein chain 'a' and protein chain 'A' then grompp will
>> fail with error about redefinition of molecule type. Patch uploaded to
>> gerrit.
>> [0] https://gerrit.gromacs.org/5384
> It is intentional but whether it is a good idea is another matter. It
> would be irritating to have grompp fail because of writing sol instead
> of SOL. One could first check for strcmp and if one doesn't find sol
> try SOL and give a warning.

Ok. lets try the way you suggested.

> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru

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