Make max/min prevent moves already outside the bounds (e5dd1543) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -269,7 +269,7 @@ void FixGCMC::options(int narg, char **arg)
		overlap_cutoffsq = 0.0;
		overlap_flag = 0;
		min_ngas = -1;
		max_ngas = -1;
		max_ngas = INT_MAX;

		int iarg = 0;
		while (iarg < narg) {
		@@ -903,7 +903,7 @@ void FixGCMC::attempt_atomic_deletion()
		{
		ndeletion_attempts += 1.0;

		if (ngas == 0 \|\| ngas == min_ngas) return;
		if (ngas == 0 \|\| ngas <= min_ngas) return;

		int i = pick_random_gas_atom();

		@@ -944,7 +944,7 @@ void FixGCMC::attempt_atomic_insertion()

		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;
		if (ngas >= max_ngas) return;

		// pick coordinates for insertion point

		@@ -1260,7 +1260,7 @@ void FixGCMC::attempt_molecule_deletion()
		{
		ndeletion_attempts += 1.0;

		if (ngas == 0 \|\| ngas == min_ngas) return;
		if (ngas == 0 \|\| ngas <= min_ngas) return;

		// work-around to avoid n=0 problem with fix rigid/nvt/small

		@@ -1299,7 +1299,7 @@ void FixGCMC::attempt_molecule_insertion()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;
		if (ngas >= max_ngas) return;

		double com_coord[3];
		if (regionflag) {
		@@ -1584,7 +1584,7 @@ void FixGCMC::attempt_atomic_deletion_full()

		ndeletion_attempts += 1.0;

		if (ngas == 0 \|\| ngas == min_ngas) return;
		if (ngas == 0 \|\| ngas <= min_ngas) return;

		double energy_before = energy_stored;

		@@ -1633,7 +1633,7 @@ void FixGCMC::attempt_atomic_insertion_full()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;
		if (ngas >= max_ngas) return;

		double energy_before = energy_stored;

		@@ -1930,7 +1930,7 @@ void FixGCMC::attempt_molecule_deletion_full()
		{
		ndeletion_attempts += 1.0;

		if (ngas == 0 \|\| ngas == min_ngas) return;
		if (ngas == 0 \|\| ngas <= min_ngas) return;

		// work-around to avoid n=0 problem with fix rigid/nvt/small

		@@ -2013,7 +2013,7 @@ void FixGCMC::attempt_molecule_insertion_full()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;
		if (ngas >= max_ngas) return;

		double energy_before = energy_stored;

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