[gmx-developers] xdrfile_write_compr_coord_float() (Re: Python interface connecting Gromacs and BioSimGrid)

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 7 21:13:14 CET 2006

Kaihsu Tai wrote:
> Dear Colleagues,
> Using the interface Erik provided earlier (xdrfile.c and xdrfile.h in
> "http://www.gromacs.org/pipermail/gmx-developers/2003-October/000665.html"),
> I am trying to write some xtc files.  Everything seems to
> work with my driver (attached, xtcExport.c) except that the
> coordinates are all replaced by 0.000000.  I think I am
> calling the function xdrfile_write_compr_coord_float() in an
> incorrect way, but need some help in rectifying this.
> I have so far tried using either
> xdrfile_write_compr_coord_float(coords, nAtoms, prec, xtcFile);
> or
> xdrfile_write_compr_coord_float(&coords, nAtoms, prec, xtcFile);
> but neither worked.  It must be painfully/embarrassingly
> obvious ... but any ideas on how to fix this, please?

How about float versus double precision? The routine expects float.

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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