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 <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>:
> 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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