kaihsu.tai at bioch.ox.ac.uk
Wed Feb 8 00:20:58 CET 2006
Hello All -- The reason for this is because I did not
assign a value to the precision. Using
float prec = 1000.0;
seems to work now. Thanks to David van der Spoel and Oliver
Beckstein for helping. Cheers.
Kaihsu Tai, 2006-02-07 19:48:39+0000:
> Using the interface Erik provided earlier (xdrfile.c and xdrfile.h in
> 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);
> 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?
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