[gmx-users] using fortran for xtc files

Jones de Andrade johannesrs at gmail.com
Sat Mar 24 22:44:00 CET 2007


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!


On 3/24/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Jones de Andrade wrote:
> > Hi David.
> >
> > I would say the .top files. .tpr are not of interest in this point,
> > extra and unnecessary information (at least, I expect).
> >
> > I would prefer this in fortran if possible, cause it would more easy for
> > me to manage. But I don't expect it exists.
> I have worked on a XML replacement for tpr files. In that case you would
> get all information that is in the top file, and you can probably use a
> fortran XML library to read such a file. It is not fully functional
> though.
> And do you really need fortran?
> >
> > About the gromacs C files involved: which ones should I look at?
> there are many, since the top is processed in quite some detail. Look
> into grompp.c (function new_status).
> >
> > Sorry for not making myself clear in the previous message.
> >
> > Thanks a lot in advance,
> >
> > Jones
> --
> 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
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