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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2188 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-10-22 15:51:31 +00:00
parent 0859793443
commit 18fa9f45a5
8 changed files with 43 additions and 44 deletions
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14
src/neighbor.cpp
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@ -90,7 +90,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
// pair exclusion list info
include_group = 0;
includegroup = 0;
nex_type = maxex_type = 0;
ex1_type = ex2_type = NULL;
@ -918,7 +918,7 @@ int Neighbor::check_distance()
double **x = atom->x;
int nlocal = atom->nlocal;
if (include_group) nlocal = atom->nfirst;
if (includegroup) nlocal = atom->nfirst;
int flag = 0;
for (int i = 0; i < nlocal; i++) {
@ -1289,10 +1289,10 @@ void Neighbor::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"include") == 0) {
if (iarg+2 > narg) error->all("Illegal neigh_modify command");
include_group = group->find(arg[iarg+1]);
if (include_group < 0)
includegroup = group->find(arg[iarg+1]);
if (includegroup < 0)
error->all("Invalid group ID in neigh_modify command");
if (include_group && (atom->firstgroupname == NULL ||
if (includegroup && (atom->firstgroupname == NULL ||
strcmp(arg[iarg+1],atom->firstgroupname) != 0))
error->all("Neigh_modify include group != atom_modify first group");
iarg += 2;
@ -1414,8 +1414,8 @@ void Neighbor::bin_atoms()
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
if (include_group) {
int bitmask = group->bitmask[include_group];
if (includegroup) {
int bitmask = group->bitmask[includegroup];
for (i = nall-1; i >= nlocal; i--) {
if (mask[i] & bitmask) {
ibin = coord2bin(x[i]);