[gmx-users] using fortran for xtc files

David van der Spoel spoel at xray.bmc.uu.se
Sun Mar 25 10:08:38 CEST 2007

Jones de Andrade wrote:
> Hi
> The future xml format will be great. And no, cause I can always links my 
> fortran codes to C routines... It's just "ugly".
> Thanks for the clue in grompp.c file. :)
> Now that you've mentioned, why couldn't I use the .tpr files? Shouldn't 
> it be like reading the .xtc files, written by a C written program?
> Cause it seems that the .tpr will have the data in a more compact and 
> definitive way, instead of the possibility of thousands of reads due to 
> the include files.
> Even so, the worst that could happen would be to use the grmacs C 
> routines to read the .tpr file. Could you tell me which files should I 
> look at, in this case?
> Thanks a lot in advance!

The problem is that there are complicated data structures which are hard 
to map to fortran.

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://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list