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replace variable length arrays in fix gcmc with new/delete

This commit is contained in:
Axel Kohlmeyer 2018-05-04 18:48:43 -04:00
parent 0a835c499a
commit 477d9feb5c
1 changed files with 10 additions and 6 deletions
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16
src/MC/fix_gcmc.cpp
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@ -1349,7 +1349,7 @@ void FixGCMC::attempt_molecule_insertion()
MathExtra::quat_to_mat(quat,rotmat); MathExtra::quat_to_mat(quat,rotmat);
double insertion_energy = 0.0; double insertion_energy = 0.0;
bool procflag[natoms_per_molecule]; bool *procflag = new bool[natoms_per_molecule];
for (int i = 0; i < natoms_per_molecule; i++) { for (int i = 0; i < natoms_per_molecule; i++) {
MathExtra::matvec(rotmat,onemols[imol]->x[i],molcoords[i]); MathExtra::matvec(rotmat,onemols[imol]->x[i],molcoords[i]);
@ -1472,6 +1472,7 @@ void FixGCMC::attempt_molecule_insertion()
update_gas_atoms_list(); update_gas_atoms_list();
ninsertion_successes += 1.0; ninsertion_successes += 1.0;
} }
delete[] procflag;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -1934,7 +1935,7 @@ void FixGCMC::attempt_molecule_deletion_full()
grow_molecule_arrays(nmolq); grow_molecule_arrays(nmolq);
int m = 0; int m = 0;
int tmpmask[atom->nlocal]; int *tmpmask = new int[atom->nlocal];
for (int i = 0; i < atom->nlocal; i++) { for (int i = 0; i < atom->nlocal; i++) {
if (atom->molecule[i] == deletion_molecule) { if (atom->molecule[i] == deletion_molecule) {
tmpmask[i] = atom->mask[i]; tmpmask[i] = atom->mask[i];
@ -1982,6 +1983,7 @@ void FixGCMC::attempt_molecule_deletion_full()
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
} }
update_gas_atoms_list(); update_gas_atoms_list();
delete[] tmpmask;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -2426,9 +2428,9 @@ void FixGCMC::update_gas_atoms_list()
for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
tagint maxmol_all; tagint maxmol_all;
MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
double comx[maxmol_all]; double *comx = new double[maxmol_all];
double comy[maxmol_all]; double *comy = new double[maxmol_all];
double comz[maxmol_all]; double *comz = new double[maxmol_all];
for (int imolecule = 0; imolecule < maxmol_all; imolecule++) { for (int imolecule = 0; imolecule < maxmol_all; imolecule++) {
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (molecule[i] == imolecule) { if (molecule[i] == imolecule) {
@ -2458,7 +2460,9 @@ void FixGCMC::update_gas_atoms_list()
} }
} }
} }
delete[] comx;
delete[] comy;
delete[] comz;
} else { } else {
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {