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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9716 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-03-27 22:16:34 +00:00
parent c2be9deab9
commit 836502a357
2 changed files with 21 additions and 77 deletions
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96
src/MC/fix_gcmc.cpp
View File

@ -407,9 +407,7 @@ void FixGCMC::attempt_atomic_translation()
if (ngas == 0) return;
int i;
if (regionflag) i = pick_random_gas_atom_in_region();
else i = pick_random_gas_atom();
int i = pick_random_gas_atom();
int success = 0;
if (i >= 0) {
@ -459,9 +457,7 @@ void FixGCMC::attempt_atomic_deletion()
if (ngas == 0) return;
int i;
if (regionflag) i = pick_random_gas_atom_in_region();
else i = pick_random_gas_atom();
int i = pick_random_gas_atom();
int success = 0;
if (i >= 0) {
@ -565,9 +561,7 @@ void FixGCMC::attempt_molecule_translation()
if (ngas == 0) return;
int translation_molecule;
if (regionflag) translation_molecule = pick_random_gas_molecule_in_region();
else translation_molecule = pick_random_gas_molecule();
int translation_molecule = pick_random_gas_molecule();
if (translation_molecule == -1) return;
double energy_before_sum = molecule_energy(translation_molecule);
@ -625,9 +619,7 @@ void FixGCMC::attempt_molecule_rotation()
if (ngas == 0) return;
int rotation_molecule;
if (regionflag) rotation_molecule = pick_random_gas_molecule_in_region();
else rotation_molecule = pick_random_gas_molecule();
int rotation_molecule = pick_random_gas_molecule();
if (rotation_molecule == -1) return;
double energy_before_sum = molecule_energy(rotation_molecule);
@ -705,9 +697,7 @@ void FixGCMC::attempt_molecule_deletion()
if (ngas == 0) return;
int deletion_molecule;
if (regionflag) deletion_molecule = pick_random_gas_molecule_in_region();
else deletion_molecule = pick_random_gas_molecule();
int deletion_molecule = pick_random_gas_molecule();
if (deletion_molecule == -1) return;
double deletion_energy_sum = molecule_energy(deletion_molecule);
@ -919,34 +909,6 @@ int FixGCMC::pick_random_gas_atom()
/* ----------------------------------------------------------------------
------------------------------------------------------------------------- */
int FixGCMC::pick_random_gas_atom_in_region()
{
int i = -1;
int i_own_candidate = 0;
int i_own_candidate_all = 0;
int region_attempt = 0;
double **x = atom->x;
while (!i_own_candidate_all) {
int iwhichglobal = static_cast<int> (ngas*random_equal->uniform());
if ((iwhichglobal >= ngas_before) &&
(iwhichglobal < ngas_before + ngas_local)) {
i_own_candidate = 1;
int iwhichlocal = iwhichglobal - ngas_before;
i = local_gas_list[iwhichlocal];
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 0)
i_own_candidate = 0;
}
MPI_Allreduce(&i_own_candidate,&i_own_candidate_all,1,MPI_INT,MPI_MAX,world);
region_attempt++;
if (region_attempt >= max_region_attempts) return -1;
}
return i;
}
/* ----------------------------------------------------------------------
------------------------------------------------------------------------- */
int FixGCMC::pick_random_gas_molecule()
{
int iwhichglobal = static_cast<int> (ngas*random_equal->uniform());
@ -964,34 +926,6 @@ int FixGCMC::pick_random_gas_molecule()
return gas_molecule_id_all;
}
/* ----------------------------------------------------------------------
------------------------------------------------------------------------- */
int FixGCMC::pick_random_gas_molecule_in_region()
{
int region_attempt = 0;
int gas_molecule_id = 0;
int gas_molecule_id_all = 0;
double **x = atom->x;
while (!gas_molecule_id_all) {
int iwhichglobal = static_cast<int> (ngas*random_equal->uniform());
if ((iwhichglobal >= ngas_before) &&
(iwhichglobal < ngas_before + ngas_local)) {
int iwhichlocal = iwhichglobal - ngas_before;
int i = local_gas_list[iwhichlocal];
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) != 0) {
gas_molecule_id = atom->molecule[i];
}
}
gas_molecule_id_all = 0;
MPI_Allreduce(&gas_molecule_id,&gas_molecule_id_all,1,MPI_INT,MPI_MAX,world);
region_attempt++;
if (region_attempt >= max_region_attempts) return -1;
}
return gas_molecule_id_all;
}
/* ----------------------------------------------------------------------
compute the energy of the given gas molecule in its current position
sum across all procs that own atoms of the given molecule
@ -1247,10 +1181,22 @@ void FixGCMC::update_gas_atoms_list()
}
ngas_local = 0;
for (int i = 0; i < atom->nlocal; i++) {
if (atom->mask[i] & groupbit) {
local_gas_list[ngas_local] = i;
ngas_local++;
if (regionflag) {
for (int i = 0; i < atom->nlocal; i++) {
if (atom->mask[i] & groupbit) {
double **x = atom->x;
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
local_gas_list[ngas_local] = i;
ngas_local++;
}
}
}
} else {
for (int i = 0; i < atom->nlocal; i++) {
if (atom->mask[i] & groupbit) {
local_gas_list[ngas_local] = i;
ngas_local++;
}
}
}

2
src/MC/fix_gcmc.h
View File

@ -41,9 +41,7 @@ class FixGCMC : public Fix {
void attempt_molecule_insertion();
double energy(int, int, int, double *);
int pick_random_gas_atom();
int pick_random_gas_atom_in_region();
int pick_random_gas_molecule();
int pick_random_gas_molecule_in_region();
double molecule_energy(int);
void get_rotation_matrix(double, double *);
void get_model_molecule();