Update gcmc to have a max and min (56e1032c) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+20 −4

Original line number	Diff line number	Diff line
		@@ -391,6 +391,14 @@ void FixGCMC::options(int narg, char **arg)
		overlap_cutoffsq = rtmp*rtmp;
		overlap_flag = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"min") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
		min_ngas = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"max") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
		max_ngas = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else error->all(FLERR,"Illegal fix gcmc command");
		}
		}
		@@ -897,7 +905,7 @@ void FixGCMC::attempt_atomic_deletion()
		{
		ndeletion_attempts += 1.0;

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

		int i = pick_random_gas_atom();

		@@ -938,6 +946,8 @@ void FixGCMC::attempt_atomic_insertion()

		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;

		// pick coordinates for insertion point

		double coord[3];
		@@ -1252,7 +1262,7 @@ void FixGCMC::attempt_molecule_deletion()
		{
		ndeletion_attempts += 1.0;

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

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

		@@ -1291,6 +1301,8 @@ void FixGCMC::attempt_molecule_insertion()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;

		double com_coord[3];
		if (regionflag) {
		int region_attempt = 0;
		@@ -1574,7 +1586,7 @@ void FixGCMC::attempt_atomic_deletion_full()

		ndeletion_attempts += 1.0;

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

		double energy_before = energy_stored;

		@@ -1623,6 +1635,8 @@ void FixGCMC::attempt_atomic_insertion_full()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;

		double energy_before = energy_stored;

		double coord[3];
		@@ -1918,7 +1932,7 @@ void FixGCMC::attempt_molecule_deletion_full()
		{
		ndeletion_attempts += 1.0;

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

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

		@@ -2001,6 +2015,8 @@ void FixGCMC::attempt_molecule_insertion_full()
		double lamda[3];
		ninsertion_attempts += 1.0;

		if (ngas == max_ngas) return;

		double energy_before = energy_stored;

		tagint maxmol = 0;

src/MC/fix_gcmc.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -120,6 +120,8 @@ class FixGCMC : public Fix {
		imageint imagezero;
		double overlap_cutoffsq; // square distance cutoff for overlap
		int overlap_flag;
		int max_ngas;
		int min_ngas;

		double energy_intra;

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