[gmx-developers] Case sensetive Moleculetypes

[Alexey Shvetsov]

Hi all!

I updated patch to make molblock names case sensetive[0]. Also I added a 
link for test case [1]. So code now passes all tests and works with test 
case =)

[0] https://gerrit.gromacs.org/5384
[1] https://biod.pnpi.spb.ru/~alexxy/gmx-case-sensetiv-moltype/


Alexey Shvetsov писал 25-11-2015 14:36:
> 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
> 
> --
> 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

-- 
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