[gmx-users] get_index

[David van der Spoel]

Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
> Thank you, Mark, for your suggestion (even added it to my "favourites").
> But in this problem I'd prefer to stick to C, despite the grater difficulty.
>  
> Regards,
>  


you can of course change the program, but it is absolutely not 
necessary. make_ndx will do everything that you need. you don't describe 
what you want to do however, therefore we can not help you.
> Pedro.
> 
>  
> 2007/7/4, Mark Abraham <mark.abraham at anu.edu.au 
> <mailto:mark.abraham at anu.edu.au>>:
> 
>      > Hi,
>      >
>      > I want to automate the process of getting the index groups in an
>     analysis
>      > program I'm working on.
>      > This is justified because of the large number of groups I work
>     with (more
>      > than 100).
>      >
>      > The program asks for user input ("Select a group:") by the function:
>      >
>      > void get_index(t_atoms *atoms, char *fnm, int ngrps,
>      >                int isize[], atom_id *index[],char *grpnames[])
>      >
>      > which, I think, is defined in /src/gmxlib/index.c.
>      >
>      > Do you have any idea on how to solve this problem?
> 
>     Rather than hack the C code, you can automate human-program interaction
>     well with "Expect" (Google for link) which gives you a programmatic
>     interface that you could tweak to make a wrapper for make_ndx that suits
>     your needs.
> 
>     Mark
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se