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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11775 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-11 14:41:25 +00:00
parent 9065c2c612
commit 1b6af8196f
11 changed files with 56 additions and 38 deletions
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20
src/compute_property_atom.cpp
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@ -337,6 +337,11 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
} else if (strcmp(arg[iarg],"nbonds") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag);
@ -1687,6 +1692,21 @@ void ComputePropertyAtom::pack_corner3z(int n)
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_nbonds(int n)
{
int *num_bond = atom->num_bond;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = num_bond[i];
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_iname(int n)
{
int *ivector = atom->ivector[index[n]];