replace variable length arrays in fix gcmc with new/delete (477d9feb) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -1349,7 +1349,7 @@ void FixGCMC::attempt_molecule_insertion()
		MathExtra::quat_to_mat(quat,rotmat);

		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++) {
		MathExtra::matvec(rotmat,onemols[imol]->x[i],molcoords[i]);
		@@ -1472,6 +1472,7 @@ void FixGCMC::attempt_molecule_insertion()
		update_gas_atoms_list();
		ninsertion_successes += 1.0;
		}
		delete[] procflag;
		}

		/* ----------------------------------------------------------------------
		@@ -1934,7 +1935,7 @@ void FixGCMC::attempt_molecule_deletion_full()
		grow_molecule_arrays(nmolq);

		int m = 0;
		int tmpmask[atom->nlocal];
		int *tmpmask = new int[atom->nlocal];
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == deletion_molecule) {
		tmpmask[i] = atom->mask[i];
		@@ -1982,6 +1983,7 @@ void FixGCMC::attempt_molecule_deletion_full()
		if (force->kspace) force->kspace->qsum_qsq();
		}
		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]);
		tagint maxmol_all;
		MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
		double comx[maxmol_all];
		double comy[maxmol_all];
		double comz[maxmol_all];
		double *comx = new double[maxmol_all];
		double *comy = new double[maxmol_all];
		double *comz = new double[maxmol_all];
		for (int imolecule = 0; imolecule < maxmol_all; imolecule++) {
		for (int i = 0; i < nlocal; i++) {
		if (molecule[i] == imolecule) {
		@@ -2458,7 +2460,9 @@ void FixGCMC::update_gas_atoms_list()
		}
		}
		}

		delete[] comx;
		delete[] comy;
		delete[] comz;
		} else {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {

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