Replace VLAs with std::vectors (183980e8) · Commits · 郑智淋 / lammps

src/KSPACE/msm.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -30,9 +30,11 @@
		#include "domain.h"
		#include "memory.h"
		#include "error.h"
		#include <vector>

		#include "math_const.h"

		using namespace std;
		using namespace LAMMPS_NS;
		using namespace MathConst;

		@@ -2261,7 +2263,7 @@ void MSM::restriction(int n)
		double ***qgrid2 = qgrid[n+1];

		int k = 0;
		int index[p+2];
		vector<int> index(p+2);
		for (int nu=-p; nu<=p; nu++) {
		if (nu%2 == 0 && nu != 0) continue;
		phi1d[0][k] = compute_phi(nu*delxinv[n+1]/delxinv[n]);
		@@ -2348,7 +2350,7 @@ void MSM::prolongation(int n)
		double ***v5grid2 = v5grid[n+1];

		int k = 0;
		int index[p+2];
		vector<int> index(p+2);
		for (int nu=-p; nu<=p; nu++) {
		if (nu%2 == 0 && nu != 0) continue;
		phi1d[0][k] = compute_phi(nu*delxinv[n+1]/delxinv[n]);

src/MANYBODY/pair_comb3.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -310,7 +310,7 @@ double PairComb3::init_one(int i, int j)

		void PairComb3::read_lib()
		{
		unsigned int maxlib = 1024;
		const unsigned int maxlib = 1024;
		int i,j,k,l,nwords,m;
		int ii,jj,kk,ll,mm,iii;
		char s[maxlib];

src/MC/fix_gcmc.cpp

+8 −7

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@
		#include "output.h"
		#include "neighbor.h"
		#include <iostream>
		#include <vector>

		using namespace std;
		using namespace LAMMPS_NS;
		@@ -1300,7 +1301,7 @@ void FixGCMC::attempt_molecule_insertion()
		MathExtra::quat_to_mat(quat,rotmat);

		double insertion_energy = 0.0;
		bool procflag[natoms_per_molecule];
		vector<bool> procflag(natoms_per_molecule);

		for (int i = 0; i < natoms_per_molecule; i++) {
		MathExtra::matvec(rotmat,onemols[imol]->x[i],atom_coord[i]);
		@@ -1803,7 +1804,7 @@ void FixGCMC::attempt_molecule_rotation_full()

		double **x = atom->x;
		imageint *image = atom->image;
		imageint image_orig[natoms_per_molecule];
		vector<imageint> image_orig(natoms_per_molecule);
		int n = 0;
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & molecule_group_bit) {
		@@ -1866,8 +1867,8 @@ void FixGCMC::attempt_molecule_deletion_full()
		double energy_before = energy_stored;

		int m = 0;
		double q_tmp[natoms_per_molecule];
		int tmpmask[atom->nlocal];
		vector<double> q_tmp(natoms_per_molecule);
		vector<int> tmpmask(atom->nlocal);
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == deletion_molecule) {
		tmpmask[i] = atom->mask[i];
		@@ -2358,9 +2359,9 @@ 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];
		vector<double> comx(maxmol_all);
		vector<double> comy(maxmol_all);
		vector<double> comz(maxmol_all);
		for (int imolecule = 0; imolecule < maxmol_all; imolecule++) {
		for (int i = 0; i < nlocal; i++) {
		if (molecule[i] == imolecule) {

src/REPLICA/neb.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -38,7 +38,9 @@
		#include "error.h"
		#include "force.h"
		#include "math_const.h"
		#include <vector>

		using namespace std;
		using namespace LAMMPS_NS;
		using namespace MathConst;

		@@ -588,7 +590,7 @@ void NEB::print_status()
		MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
		}

		double one[numall];
		vector<double> one(numall);
		one[0] = fneb->veng;
		one[1] = fneb->plen;
		one[2] = fneb->nlen;
		@@ -602,7 +604,7 @@ void NEB::print_status()

		if (output->thermo->normflag) one[0] /= atom->natoms;
		if (me == 0)
		MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
		MPI_Allgather(&one[0],numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
		MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world);

		rdist[0] = 0.0;

src/image.cpp

+5 −2

Original line number	Diff line number	Diff line
		@@ -39,6 +39,9 @@
		#include "version.h"
		#endif

		#include <vector>

		using namespace std;
		using namespace LAMMPS_NS;
		using namespace MathConst;

		@@ -1065,11 +1068,11 @@ void Image::write_PNG(FILE *fp)
		png_set_text(png_ptr,info_ptr,text_ptr,1);
		png_write_info(png_ptr,info_ptr);

		png_bytep row_pointers[height];
		vector<png_bytep> row_pointers(height);
		for (int i=0; i < height; ++i)
		row_pointers[i] = (png_bytep) &writeBuffer[(height-i-1)3width];

		png_write_image(png_ptr, row_pointers);
		png_write_image(png_ptr, &row_pointers[0]);
		png_write_end(png_ptr, info_ptr);

		png_destroy_write_struct(&png_ptr, &info_ptr);

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