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

[David van der Spoel]

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.
________________________________________________________________________
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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