[gmx-developers] Bug in trnio.c ?
c.millar at elec.gla.ac.uk
Thu Jul 1 12:15:31 CEST 2004
I have been modifying some bespoke brownian dynamics code to generate
gromacs trajectories and have run into some problems with the trn
header code when reading trajectories.
In do_trnheader (line 110 of trnio.c ) the float precision is
calculated using sh->natoms. However, in the gromacs-3.2.1 source,
natoms is not read until after the precision check which causes errors
from gmxcheck and gmxdump due to the fact that sh->numatoms is
Simple fix is to move line 115 ( *bOK=*bOK && do_int( sh->natoms ); )
to line 105 following the force vector read.
Dr Campbell Millar,
University of Glasgow,
Device Modelling Group,
Glasgow G12 8LT
tel: +44 141 330 4792 fax: +44 141 330 4907
"Diplomacy is the art of saying 'nice doggy', till you can find a rock"
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