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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13276 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
pscrozi
2015-03-23 18:04:12 +00:00
committed by Pierre de Buyl
parent 6403dc47cd
commit ef3f69a870
2 changed files with 8 additions and 7 deletions
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14
src/MC/fix_gcmc.cpp
View File

@ -218,7 +218,6 @@ void FixGCMC::options(int narg, char **arg)
molecule_group_inversebit = 0;
exclusion_group = 0;
exclusion_group_bit = 0;
exclusion_group_inversebit = 0;
pressure_flag = false;
pressure = 0.0;
fugacity_coeff = 1.0;
@ -432,7 +431,6 @@ void FixGCMC::init()
if (exclusion_group == -1)
error->all(FLERR,"Could not find fix gcmc exclusion group ID");
exclusion_group_bit = group->bitmask[exclusion_group];
exclusion_group_inversebit = exclusion_group_bit ^ ~0;
// neighbor list exclusion setup
// turn off interactions between group all and the exclusion group
@ -1281,8 +1279,10 @@ void FixGCMC::attempt_atomic_deletion_full()
int i = pick_random_gas_atom();
int tmpmask;
if (i >= 0) {
atom->mask[i] |= exclusion_group_bit;
tmpmask = atom->mask[i];
atom->mask[i] = exclusion_group_bit;
if (atom->q_flag) {
q_tmp = atom->q[i];
atom->q[i] = 0.0;
@ -1302,7 +1302,7 @@ void FixGCMC::attempt_atomic_deletion_full()
energy_stored = energy_after;
} else {
if (i >= 0) {
atom->mask[i] &= exclusion_group_inversebit;
atom->mask[i] = tmpmask;
if (atom->q_flag) atom->q[i] = q_tmp;
}
energy_stored = energy_before;
@ -1565,9 +1565,11 @@ void FixGCMC::attempt_molecule_deletion_full()
int m = 0;
double q_tmp[natoms_per_molecule];
int tmpmask[atom->nlocal];
for (int i = 0; i < atom->nlocal; i++) {
if (atom->molecule[i] == deletion_molecule) {
atom->mask[i] |= exclusion_group_bit;
tmpmask[i] = atom->mask[i];
atom->mask[i] = exclusion_group_bit;
if (atom->q_flag) {
q_tmp[m] = atom->q[i];
m++;
@ -1597,7 +1599,7 @@ void FixGCMC::attempt_molecule_deletion_full()
int m = 0;
for (int i = 0; i < atom->nlocal; i++) {
if (atom->molecule[i] == deletion_molecule) {
atom->mask[i] &= exclusion_group_inversebit;
atom->mask[i] = tmpmask[i];
if (atom->q_flag) {
atom->q[i] = q_tmp[m];
m++;

1
src/MC/fix_gcmc.h
View File

@ -61,7 +61,6 @@ class FixGCMC : public Fix {
int molecule_group,molecule_group_bit;
int molecule_group_inversebit;
int exclusion_group,exclusion_group_bit;
int exclusion_group_inversebit;
int ngcmc_type,nevery,seed;
int ncycles,nexchanges,nmcmoves;
int ngas; // # of gas atoms on all procs