From a71d94841a8961acda577dc6c2f458488545fd66 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 18:04:12 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13276
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/MC/fix_gcmc.cpp | 14 ++++++++------
src/MC/fix_gcmc.h | 1 -
2 files changed, 8 insertions(+), 7 deletions(-)
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index e4af71faf5..80e81a2ac0 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -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++;
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 57ad0c4296..cc5a62a11a 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -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
--
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