[gmx-users] using fortran for xtc files

[David van der Spoel]

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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