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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13000 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2015-01-29 16:44:07 +00:00
parent 0e4e48d142
commit 53b2a08d9c
1 changed files with 10 additions and 4 deletions
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8
src/MC/fix_gcmc.cpp
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@ -1198,6 +1198,8 @@ void FixGCMC::attempt_atomic_translation_full()
double **x = atom->x; double **x = atom->x;
double xtmp[3]; double xtmp[3];
tagint tmptag = -1;
if (i >= 0) { if (i >= 0) {
double rsq = 1.1; double rsq = 1.1;
@ -1232,6 +1234,8 @@ void FixGCMC::attempt_atomic_translation_full()
x[i][0] = coord[0]; x[i][0] = coord[0];
x[i][1] = coord[1]; x[i][1] = coord[1];
x[i][2] = coord[2]; x[i][2] = coord[2];
tmptag = atom->tag[i];
} }
double energy_after = energy_full(); double energy_after = energy_full();
@ -1241,11 +1245,13 @@ void FixGCMC::attempt_atomic_translation_full()
energy_stored = energy_after; energy_stored = energy_after;
ntranslation_successes += 1.0; ntranslation_successes += 1.0;
} else { } else {
if (i >= 0) { for (int i = 0; i < atom->nlocal; i++) {
if (tmptag == atom->tag[i]) {
x[i][0] = xtmp[0]; x[i][0] = xtmp[0];
x[i][1] = xtmp[1]; x[i][1] = xtmp[1];
x[i][2] = xtmp[2]; x[i][2] = xtmp[2];
} }
}
energy_stored = energy_before; energy_stored = energy_before;
} }
update_gas_atoms_list(); update_gas_atoms_list();