[gmx-developers] more user variables

[David]

On Thu, 2004-06-17 at 16:49, Pim Schravendijk wrote:
> Dear List,
> 
> Because of some tweaks I made to gromacs for my own purpose and which
> require more than 4 real variables, I want to add my own list of user
> variables to the grompp.mdp file. It will also allow me to give them nice 
> names when I'm busy changing it anyway :)
> 
> My is was as follows:
> 
> - Add the types to : include/types/inputrec.h
> 
> - In src/gmxlib/tpxio.c parse these variables in do_inputrec() (I guess 
> this function just makes sure the variables are in the right format?)
> 
> - In src/gmxlib/txtdump.c add some lines to pr_inputrec() to let gmxdump
> be able to output this data, is my wild guess
> 
> - In src/kernel/readir.c I have to add my parameters as RTYPE in get_ir() 
> 
> - In src/kernel/tpbcmp.c I could add some lines to cmp_inputrec() 
> 
> I guess doing this should do the trick, or are there any traps I should be 
> aware of?
It looks OK. You may want to check the code that sends around the data
for a parallel simulations (src/gmxlib/mvdata.c) but for scalars it
should be fine.

> 
> Greetings, Pim
> 
> --
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
> http://www.mpip-mainz.mpg.de/~schraven/
> 
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-- 
David.
________________________________________________________________________
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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