[gmx-users] gmx_ana_selcolletion_t definition

[Mark Abraham]

Hi,

4.5.3 is really old version of GROMACS. You might have a better time with a
more recent version, perhaps with better docs. Or maybe you don't need to
write code at all if you ask people first. :-)

Mark

On Tue, Jul 12, 2016 at 9:56 PM MURILO GABARDO KRAMAR <
murilokramar at alunos.utfpr.edu.br> wrote:

> 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.
> >
> --
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