[gmx-developers] adding input records

David spoel at xray.bmc.uu.se
Sun Jul 31 12:13:13 CEST 2005

On Fri, 2005-07-29 at 16:58 -0400, Jason de Joannis wrote:
> Dear Developers,
> How can I expand the parm->ir structure?
> I have a lot of new parameters that I want to introduce into
> my mdp-file, so parm->ir.userint1... are not enough.

How many did you think of?

> When I modify inputrec.h, tpxio.c and txtdump.c in a straightforward
> way (e.g. adding userint5), I get a lot of warnings during compile.
> "comparison between signed and unsigned". When I try to run the new
> program I get

You will also have to add kernel/readir.c, and there may be more

Then you'll have to make stuff conditional in tpxio.c, and increase the
tpx version

> Fatal error: calloc for ir->opts.eg_excl (nelem=-1986540631, elsize=4, file
> tpxio.c, line 457): Cannot allocate memory
> How can I fix this without getting my hands dirty?
Now you're asking too much, but it seems your hands are slightly greasy

If you are implementing something that you think would be useful for
others as well, then please do it in the CVS version, that will make it
easier to add your stuff to a future version of gmx.

> /Jason
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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