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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-03 16:52:29 +00:00
parent e4580f5896
commit da77d5e62a
37 changed files with 1394 additions and 6 deletions
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31
src/atom_vec_atomic.cpp
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@ -615,6 +615,37 @@ void AtomVecAtomic::data_atom(double *coord, tagint imagetmp, char **values)
atom->nlocal++;
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecAtomic::pack_data(double **buf)
{
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = type[i];
buf[i][2] = x[i][0];
buf[i][3] = x[i][1];
buf[i][4] = x[i][2];
buf[i][5] = (image[i] & IMGMASK) - IMGMAX;
buf[i][6] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
buf[i][7] = (image[i] >> IMG2BITS) - IMGMAX;
}
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecAtomic::write_data(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4],
(int) buf[i][5],(int) buf[i][6],(int) buf[i][7]);
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */