[gmx-developers] energy file 'edr' format?
spoel at xray.bmc.uu.se
Thu Aug 18 20:18:14 CEST 2005
On Thu, 2005-08-18 at 16:59 +0100, Kaihsu Tai wrote:
> Dear Developers,
> I am trying to devise a parsing module for the Gromacs
> energy 'edr' file.
> The documentation states that the 'edr' file is in the same
> format as the 'xdr' file. This makes sense, except that I
> would expect a header containing the metadata about the
> field (that is, 'column' in relational database jargon)
> titles. I cannot find any documentation on this part of the
> 'edr' file format, though.
> Is there any documentation on this metadata-header section,
> short of reading the source code? If not, I suspect the
> source code for 'gmxdump -e' and 'g_energy -f' would be
> relevant, but would still appreciate some guidance on the
> 'edr' file format.
Why not link to gmxlib?
Or if you develop under the GPL you can rip the source code that you
need out of gromacs and put it in your own application.
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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://xray.bmc.uu.se/~spoel
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