Added group keywords to fix gcmc (5779fc40) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+19 −23

Original line number	Diff line number	Diff line
		@@ -293,7 +293,9 @@ void FixGCMC::options(int narg, char **arg)
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
		if (ngroups >= ngroupsmax) {
		ngroupsmax = ngroups+1;
		groupstrings = (char*) memory->srealloc(groupstrings,ngroupsmaxsizeof(char *),
		groupstrings = (char **)
		memory->srealloc(groupstrings,
		ngroupsmaxsizeof(char ),
		"fix_gcmc:groupstrings");
		}
		int n = strlen(arg[iarg+1]) + 1;
		@@ -307,7 +309,9 @@ void FixGCMC::options(int narg, char **arg)
		ngrouptypesmax = ngrouptypes+1;
		grouptypes = (int) memory->srealloc(grouptypes,ngrouptypesmaxsizeof(int),
		"fix_gcmc:grouptypes");
		grouptypestrings = (char*) memory->srealloc(grouptypestrings,ngrouptypesmaxsizeof(char *),
		grouptypestrings = (char**)
		memory->srealloc(grouptypestrings,
		ngrouptypesmaxsizeof(char ),
		"fix_gcmc:grouptypestrings");
		}
		grouptypes[ngrouptypes] = atoi(arg[iarg+1]);
		@@ -339,16 +343,6 @@ FixGCMC::~FixGCMC()
		delete [] group_arg;
		}

		// This seems to be causing seg-faults

		if (exclusion_group && (strcmp(group->names[0],"all") == 0)) {
		char *group_arg = new char[2];
		group_arg[0] = group->names[exclusion_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);
		@@ -357,17 +351,15 @@ FixGCMC::~FixGCMC()
		delete [] idshake;

		if (ngroups > 0) {
		for (int igroup = 0; igroup < ngroups; igroup++)
		delete [] groupstrings[igroup];
		// calling 2d destructor
		memory->destroy(groupstrings);
		}

		if (ngrouptypes > 0) {
		for (int igroup = 0; igroup < ngrouptypes; igroup++)
		delete [] grouptypestrings[igroup];
		memory->destroy(grouptypestrings);
		memory->destroy(grouptypes);
		memory->destroy(grouptypebits);
		// calling 2d destructor
		memory->destroy(grouptypestrings);
		}
		}

		@@ -494,6 +486,8 @@ void FixGCMC::init()
		arg[3] = (char *) "all";
		neighbor->modify_params(narg,arg);
		delete [] group_arg[0];
		delete [] group_arg;
		delete [] arg;
		}

		// create a new group for temporary use with selected molecules
		@@ -515,6 +509,7 @@ void FixGCMC::init()
		molecule_group_bit = group->bitmask[molecule_group];
		molecule_group_inversebit = molecule_group_bit ^ ~0;
		delete [] group_arg[0];
		delete [] group_arg;
		}

		// get all of the needed molecule data if mode == MOLECULE,
		@@ -1364,6 +1359,7 @@ void FixGCMC::attempt_atomic_translation_full()
		void FixGCMC::attempt_atomic_deletion_full()
		{
		double q_tmp;
		const int q_flag = atom->q_flag;

		ndeletion_attempts += 1.0;

		@@ -1371,13 +1367,13 @@ void FixGCMC::attempt_atomic_deletion_full()

		double energy_before = energy_stored;

		int i = pick_random_gas_atom();
		const int i = pick_random_gas_atom();

		int tmpmask;
		if (i >= 0) {
		tmpmask = atom->mask[i];
		atom->mask[i] = exclusion_group_bit;
		if (atom->q_flag) {
		if (q_flag) {
		q_tmp = atom->q[i];
		atom->q[i] = 0.0;
		}
		@@ -1398,7 +1394,7 @@ void FixGCMC::attempt_atomic_deletion_full()
		} else {
		if (i >= 0) {
		atom->mask[i] = tmpmask;
		if (atom->q_flag) atom->q[i] = q_tmp;
		if (q_flag) atom->q[i] = q_tmp;
		}
		if (force->kspace) force->kspace->qsum_qsq();
		energy_stored = energy_before;

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