Merge pull request #1764 from jwood13/stable (90729ebe) · Commits · 郑智淋 / lammps

doc/src/fix_gcmc.rst

+8 −0

Original line number	Diff line number	Diff line
		@@ -51,6 +51,8 @@ Syntax
		intra_energy value = intramolecular energy (energy units)
		tfac_insert value = scale up/down temperature of inserted atoms (unitless)
		overlap_cutoff value = maximum pair distance for overlap rejection (distance units)
		max value = Maximum number of molecules allowed in the system
		min value = Minimum number of molecules allowed in the system



		@@ -385,6 +387,12 @@ assigning an infinite positive energy to all new configurations that
		place any pair of atoms closer than the specified overlap cutoff
		distance.

		The max and min keywords allow for the restriction of the number
		of atoms in the simulation. They automatically reject all insertion
		or deletion moves that would take the system beyond the set boundaries.
		Should the system already be beyond the boundary, only moves that bring
		the system closer to the bounds may be accepted.

		The group keyword adds all inserted atoms to the
		:doc:`group <group>` of the group-ID value. The grouptype keyword
		adds all inserted atoms of the specified type to the

doc/txt/fix_gcmc.txt

+9 −1

Original line number	Diff line number	Diff line
		@@ -48,7 +48,9 @@ keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energ
		group-ID = group-ID for inserted atoms (string)
		{intra_energy} value = intramolecular energy (energy units)
		{tfac_insert} value = scale up/down temperature of inserted atoms (unitless)
		{overlap_cutoff} value = maximum pair distance for overlap rejection (distance units) :pre
		{overlap_cutoff} value = maximum pair distance for overlap rejection (distance units)
		{max} value = Maximum number of molecules allowed in the system
		{min} value = Minimum number of molecules allowed in the system :pre
		:ule

		[Examples:]
		@@ -364,6 +366,12 @@ assigning an infinite positive energy to all new configurations that
		place any pair of atoms closer than the specified overlap cutoff
		distance.

		The {max} and {min} keywords allow for the restriction of the number
		of atoms in the simulation. They automatically reject all insertion
		or deletion moves that would take the system beyond the set boundaries.
		Should the system already be beyond the boundary, only moves that bring
		the system closer to the bounds may be accepted.

		The {group} keyword adds all inserted atoms to the
		"group"_group.html of the group-ID value. The {grouptype} keyword
		adds all inserted atoms of the specified type to the

src/MC/fix_gcmc.cpp

+22 −4

Original line number	Diff line number	Diff line
		@@ -268,6 +268,8 @@ void FixGCMC::options(int narg, char **arg)
		tfac_insert = 1.0;
		overlap_cutoffsq = 0.0;
		overlap_flag = 0;
		min_ngas = -1;
		max_ngas = INT_MAX;

		int iarg = 0;
		while (iarg < narg) {
		@@ -387,6 +389,14 @@ 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");
		}
		}
		@@ -893,7 +903,7 @@ 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();

		@@ -934,6 +944,8 @@ void FixGCMC::attempt_atomic_insertion()

		ninsertion_attempts += 1.0;

		if (ngas >= max_ngas) return;

		// pick coordinates for insertion point

		double coord[3];
		@@ -1248,7 +1260,7 @@ 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

		@@ -1287,6 +1299,8 @@ 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;
		@@ -1570,7 +1584,7 @@ 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;

		@@ -1619,6 +1633,8 @@ 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];
		@@ -1914,7 +1930,7 @@ 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

		@@ -1997,6 +2013,8 @@ 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
		@@ -119,6 +119,8 @@ 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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