[gmx-users] gmx_ana_selcolletion_t definition

[MURILO GABARDO KRAMAR]

Hello again,

I've talked to my adviser and we agreed to install version 5.1. I'll take a
look in the documentation and try to work on it.

Murilo.

2016-07-13 10:19 GMT-06:00 MURILO GABARDO KRAMAR <
murilokramar at alunos.utfpr.edu.br>:

> 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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