[gmx-users] gmx_ana_selcolletion_t definition

[MURILO GABARDO KRAMAR]

Hello Mark,

Thanks for you answer,

My concern about using a newer version is that there are other people in
the group where I'm working at that use this exact version. =(

Do you think that using this version I can accomplish the selections task?

Murilo.






2016-07-12 15:21 GMT-06:00 Mark Abraham <mark.j.abraham at gmail.com>:

> 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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