Update gcmc to have a max and min (eb9f5cf1) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+22 −4

Original line number	Original line	Diff line number	Diff line
	@@ -272,6 +272,8 @@ void FixGCMC::options(int narg, char **arg)
	tfac_insert = 1.0;		tfac_insert = 1.0;
	overlap_cutoffsq = 0.0;		overlap_cutoffsq = 0.0;
	overlap_flag = 0;		overlap_flag = 0;
			min_ngas = -1;
			max_ngas = -1;

	int iarg = 0;		int iarg = 0;
	while (iarg < narg) {		while (iarg < narg) {
	@@ -391,6 +393,14 @@ void FixGCMC::options(int narg, char **arg)
	overlap_cutoffsq = rtmp*rtmp;		overlap_cutoffsq = rtmp*rtmp;
	overlap_flag = 1;		overlap_flag = 1;
	iarg += 2;		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");		} else error->all(FLERR,"Illegal fix gcmc command");
	}		}
	}		}
	@@ -897,7 +907,7 @@ void FixGCMC::attempt_atomic_deletion()
	{		{
	ndeletion_attempts += 1.0;		ndeletion_attempts += 1.0;

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

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

	@@ -938,6 +948,8 @@ void FixGCMC::attempt_atomic_insertion()

	ninsertion_attempts += 1.0;		ninsertion_attempts += 1.0;

			if (ngas == max_ngas) return;

	// pick coordinates for insertion point		// pick coordinates for insertion point

	double coord[3];		double coord[3];
	@@ -1252,7 +1264,7 @@ void FixGCMC::attempt_molecule_deletion()
	{		{
	ndeletion_attempts += 1.0;		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		// work-around to avoid n=0 problem with fix rigid/nvt/small

	@@ -1291,6 +1303,8 @@ void FixGCMC::attempt_molecule_insertion()
	double lamda[3];		double lamda[3];
	ninsertion_attempts += 1.0;		ninsertion_attempts += 1.0;

			if (ngas == max_ngas) return;

	double com_coord[3];		double com_coord[3];
	if (regionflag) {		if (regionflag) {
	int region_attempt = 0;		int region_attempt = 0;
	@@ -1574,7 +1588,7 @@ void FixGCMC::attempt_atomic_deletion_full()

	ndeletion_attempts += 1.0;		ndeletion_attempts += 1.0;

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

	double energy_before = energy_stored;		double energy_before = energy_stored;

	@@ -1623,6 +1637,8 @@ void FixGCMC::attempt_atomic_insertion_full()
	double lamda[3];		double lamda[3];
	ninsertion_attempts += 1.0;		ninsertion_attempts += 1.0;

			if (ngas == max_ngas) return;

	double energy_before = energy_stored;		double energy_before = energy_stored;

	double coord[3];		double coord[3];
	@@ -1918,7 +1934,7 @@ void FixGCMC::attempt_molecule_deletion_full()
	{		{
	ndeletion_attempts += 1.0;		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		// work-around to avoid n=0 problem with fix rigid/nvt/small

	@@ -2001,6 +2017,8 @@ void FixGCMC::attempt_molecule_insertion_full()
	double lamda[3];		double lamda[3];
	ninsertion_attempts += 1.0;		ninsertion_attempts += 1.0;

			if (ngas == max_ngas) return;

	double energy_before = energy_stored;		double energy_before = energy_stored;

	tagint maxmol = 0;		tagint maxmol = 0;

src/MC/fix_gcmc.h

+2 −0

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

	double energy_intra;		double energy_intra;

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