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Added group keywords to fix gcmc, fixed destructor

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-05-11 22:16:34 +00:00
parent 0c0441b870
commit 720490cfa4
1 changed files with 1 additions and 14 deletions
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15
src/MC/fix_gcmc.cpp
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@ -332,17 +332,6 @@ FixGCMC::~FixGCMC()
delete random_equal; delete random_equal;
delete random_unequal; delete random_unequal;
// remove groups this fix defined
// only do it if the groups exists and group itself exists
if (molecule_group && (strcmp(group->names[0],"all") == 0)) {
char **group_arg = new char*[2];
group_arg[0] = group->names[molecule_group];
group_arg[1] = (char *) "delete";
group->assign(2,group_arg);
delete [] group_arg;
}
memory->destroy(local_gas_list); memory->destroy(local_gas_list);
memory->destroy(atom_coord); memory->destroy(atom_coord);
memory->destroy(coords); memory->destroy(coords);
@ -1724,7 +1713,7 @@ void FixGCMC::attempt_molecule_insertion_full()
ninsertion_attempts += 1.0; ninsertion_attempts += 1.0;
double energy_before = energy_stored; double energy_before = energy_stored;
tagint maxmol = 0; tagint maxmol = 0;
for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]); for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]);
tagint maxmol_all; tagint maxmol_all;
@ -1802,9 +1791,7 @@ void FixGCMC::attempt_molecule_insertion_full()
// optionally add to type-based groups // optionally add to type-based groups
atom->mask[m] = groupbitall; atom->mask[m] = groupbitall;
printf("ngrouptypes %d\n",ngrouptypes);
for (int igroup = 0; igroup < ngrouptypes; igroup++) { for (int igroup = 0; igroup < ngrouptypes; igroup++) {
printf("check type %d %d\n",ngcmc_type,grouptypes[igroup]);
if (ngcmc_type == grouptypes[igroup]) if (ngcmc_type == grouptypes[igroup])
atom->mask[m] |= grouptypebits[igroup]; atom->mask[m] |= grouptypebits[igroup];
} }