[gmx-developers] Re: Howto customize the output from the source

[Jian Zou]

Dr. David van der Spoel,

Sorry for the inconvenience and thank you so much for your reply.

I saw in bondfree.c that some parts around the "if(debug)", there are
"ifdef DEBUG" preprocessing statements (for example, in function
"bonds"). Do I need to add a similar statement around my code and
recompile with some special flags?

The -debug option is for mdrun only and not for grompp, am I right? I
cannot find this option using -h.


Regards,

Jian

On Mon, Oct 6, 2008 at 10:17 AM, David van der Spoel
<spoel at xray.bmc.uu.se> wrote:
> Jian Zou wrote:
>
> Please put further questions on the developer list.
> You can use the following:
>
> if (debug)
>  fprintf(debug,"Value is %d\n",value);
>
> if you recompile and run with -debug you will get a file mdrun.log with your
> output.
>
> Note that you can use tabulated bonded functions from gromacs 4 onwards.
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
>