[gmx-users] get_index

Pedro Alexandre de Araújo Gomes Lapido Loureiro palaplou at gmail.com
Wed Jul 4 17:24:15 CEST 2007


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,

Pedro.


2007/7/4, Mark Abraham <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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