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Enabled triclinic cells 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14678 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2016-02-25 23:12:38 +00:00
parent b5e95a0a14
commit 737c083a4f
1 changed files with 19 additions and 7 deletions
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26
src/MC/fix_gcmc.cpp
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@ -645,8 +645,8 @@ void FixGCMC::pre_exchange()
if (random_equal->uniform() < 0.5) attempt_molecule_translation_full();
else attempt_molecule_rotation_full();
} else {
if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
else attempt_molecule_insertion_full();
if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
else attempt_molecule_insertion_full();
}
}
} else {
@ -656,8 +656,8 @@ void FixGCMC::pre_exchange()
if (random_int_fraction <= nmcmoves) {
attempt_atomic_translation_full();
} else {
if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
else attempt_atomic_insertion_full();
if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
else attempt_atomic_insertion_full();
}
}
}
@ -679,7 +679,7 @@ void FixGCMC::pre_exchange()
else attempt_molecule_rotation();
} else {
if (random_equal->uniform() < 0.5) attempt_molecule_deletion();
else attempt_molecule_insertion();
else attempt_molecule_insertion();
}
}
} else {
@ -689,8 +689,8 @@ void FixGCMC::pre_exchange()
if (random_int_fraction <= nmcmoves) {
attempt_atomic_translation();
} else {
if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
else attempt_atomic_insertion();
if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
else attempt_atomic_insertion();
}
}
}
@ -799,7 +799,9 @@ void FixGCMC::attempt_atomic_deletion()
if (atom->map_style) atom->map_init();
}
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ndeletion_successes += 1.0;
}
@ -906,7 +908,9 @@ void FixGCMC::attempt_atomic_insertion()
if (atom->map_style) atom->map_init();
}
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ninsertion_successes += 1.0;
}
@ -1132,7 +1136,9 @@ void FixGCMC::attempt_molecule_deletion()
atom->natoms -= natoms_per_molecule;
if (atom->map_style) atom->map_init();
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ndeletion_successes += 1.0;
}
@ -1315,7 +1321,9 @@ void FixGCMC::attempt_molecule_insertion()
atom->nimpropers += onemols[imol]->nimpropers;
if (atom->map_style) atom->map_init();
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ninsertion_successes += 1.0;
}
@ -1541,7 +1549,9 @@ void FixGCMC::attempt_atomic_insertion_full()
if (atom->map_style) atom->map_init();
}
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq();
double energy_after = energy_full();
@ -1964,7 +1974,9 @@ void FixGCMC::attempt_molecule_insertion_full()
atom->nimpropers += onemols[imol]->nimpropers;
if (atom->map_style) atom->map_init();
atom->nghost = 0;
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq();
double energy_after = energy_full();