Added group keywords to fix gcmc, fixed destructor (720490cf) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+1 −14

Original line number	Diff line number	Diff line
		@@ -332,17 +332,6 @@ FixGCMC::~FixGCMC()
		delete random_equal;
		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(atom_coord);
		memory->destroy(coords);
		@@ -1802,9 +1791,7 @@ void FixGCMC::attempt_molecule_insertion_full()
		// optionally add to type-based groups

		atom->mask[m] = groupbitall;
		printf("ngrouptypes %d\n",ngrouptypes);
		for (int igroup = 0; igroup < ngrouptypes; igroup++) {
		printf("check type %d %d\n",ngcmc_type,grouptypes[igroup]);
		if (ngcmc_type == grouptypes[igroup])
		atom->mask[m] \|= grouptypebits[igroup];
		}