[gmx-developers] Adding a boolean mdp option

[Mark Abraham]

Hi,

You need code in tpxio.cpp to read and write the .tpr file. Pay attention
to the stuff at the top of that file, too.

Mark

On Tue, 10 Nov 2015 21:10 Vedran Miletić <rivanvx at gmail.com> wrote:

> 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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> Gromacs Developers mailing list
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