[gmx-developers] Adding a boolean mdp option

[Mark Abraham]

Hi,

Also, there's existing .mdp options for user-supplied ints, reals and
groups, so you only need to get involved with the mess when you decide your
idea is working well.

Mark

On Tue, Nov 10, 2015 at 10:24 PM Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Hi,
>
> You also need to write the value of the variable to .tpr file. Look for
> do_inputrec() in tpxio. cpp
>
> Carsten
>
>
>
>
> > Am 10.11.2015 um 21:11 schrieb Vedran Miletić <rivanvx at gmail.com>:
> >
> > Hello,
> >
> > I'm trying to add a boolean mdp option. I added the following:
> >
> > * in src/gromacs/gmxpreprocess/readir.cpp:
> >
> > EETYPE("my-option", ir->bMyOption, yesno_names);
> >
> > *in src/gromacs/legacyheaders/types/inputrec.h in typedef struct
> t_inputrec
> >
> > gmx_bool bMyOption;
> >
> > * in src/gromacs/gmxlib/txtdump.cpp
> >
> > PS("my-option", EBOOL(ir->bMyOption));
> >
> > When I put my-option = yes in .mdp, and subserquently run grompp and
> > mdrun, ir->bMyOption is 0 in gmx::do_md(). I'm printing the value of
> > ir->bMyOption in while loop. Am I missing something?
> >
> > Regards,
> > Vedran
> >
> > --
> > Vedran Miletić
> > http://vedranmileti.ch/
> > --
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