[gmx-users] gmx_ana_selcolletion_t definition

[MURILO GABARDO KRAMAR]

Hello,

I've managed to solve the inclusion problem by adding it to the .pc files
inside pkgconfig folder.

Now I'm trying to implement the above mentioned, but I can't really do
that. I'm trying to update the 'selstr' field inside
'gmx_ana_selcollection_t *sc' and then calling
'gmx_ana_selcollection_evaluate()', but this doesn't seem to be the correct
path to make new selections inside 'analyze_frame()' since the following
code does not update the selection:

        //Selects all the waters near the guest molecule
        sprintf(d->sc->sel[WATER]->name, "(within 6.0 of %i) and name OW",
d->sc->sel[GUEST]->p.m.mapid[i]);
        d->sc->sel[WATER]->selstr =  d->sc->sel[WATER]->name;
        rc = gmx_ana_selcollection_evaluate(d->sc, fr, pbc);

Here 'i' is a simple for-loop index variable. GUEST maps to the value zero
and WATER to value one.

Murilo.

2016-07-08 10:59 GMT-06:00 MURILO GABARDO KRAMAR <
murilokramar at alunos.utfpr.edu.br>:

> Hello List,
>
> I'm developing a analysis program based on tamplate.c of Gromacs 4.5.3. In
> order to do so, I intend to use the function
> gmx_ana_selcollection_evaluate() along with modification of the name field
> within the structure gmx_ana_selection_t inside analyze_frame function().
>
> The gmx_ana_selcollection_evaluate() requires the usage of
> gmx_ana_selcolletion_t which I put inside the following structure:
> typedef struct
> {
> gmx_ana_selection_t *refsel;
> FILE *fp;
> FILE *fp2;
> real *ave;
> real *n;
> gmx_ana_nbsearch_t *nb;
>
> //
> gmx_ana_selcolletion_t *sc;
> } t_analysisdata;
>
> Whenever I compile my program it doesn't recognize gmx_ana_selcolletion_t
> which resides in 'selcolletion.h', but I don't know where to find this file
> in Gromacs include folder so I can proper include it.
>
> Thank you all,
>
> Murilo.
>