On 26/07/2012 8:22 PM, prithvi raj pandey wrote:
Dear gmx users,
I am using template.c of gromacs 4.0.7 for writing my own analysis
tool. When I am using the fr.x[i][XX], it writes the coordinates of
the particles (i crosschecked it with the coordinates written by the
trjconv command). But the problem arises when I use fr.v[i][XX] for
writing the velocities of the particles or fr.f[i][XX] for writing the
force. The program compiles fine by using make command. But finally
the template stops showing segmentation fault. The main loop is as
follows -
do {
fprintf(fp,"BOX %f %f %f %f
\n",fr.time,fr.box[XX][XX],fr.box[YY][YY],fr.box[ZZ][ZZ]);
for (i=0; i<top.atoms.nr; i++)
{
fprintf(fp,"Velocity at t=%8.3f : %f %f
%f\n",fr.time,fr.v[i][XX],fr.v[i][YY],fr.v[i][ZZ]);
}
} while(read_next_frame(status,&fr));
Am I using the variable used for writing velocity/force wrongly?
Did you verify that the trajectory has velocities, and that you read
them, and that they're found in fr.v? Look at the code for a tool that
reads velocities (g_velacc, I guess).
Mark
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