[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!
src/gmxlib/tpxio.c
The problem is that there are complicated data structures which are hard
to map to fortran.
--
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://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
More information about the gromacs.org_gmx-users
mailing list