[gmx-users] get_index

[Mark Abraham]

> 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