[gmx-developers] Case sensetive Moleculetypes

[David van der Spoel]

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.

-- 
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