This is what I wrote last year about work flow in using XTC.
http://www.gromacs.org/pipermail/gmx-developers/2006-August/001731.html
David van der Spoel wrote:
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.
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