Merge pull request #889 from akohlmey/cplusplus-compliance (8ec033e8) · Commits · 郑智淋 / lammps

src/GPU/gpu_extra.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -61,13 +61,13 @@ namespace GPU_EXTRA {
		else
		error->all(FLERR,"Unknown error in GPU library");
		}
		};
		}

		inline void gpu_ready(LAMMPS_NS::Modify modify, LAMMPS_NS::Error error) {
		int ifix = modify->find_fix("package_gpu");
		if (ifix < 0)
		error->all(FLERR,"The package gpu command is required for gpu styles");
		};
		}
		}

		#endif

src/KIM/pair_kim.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -1264,15 +1264,15 @@ void PairKIM::extract(const char str, int &dim)
		int ier;
		int dummyint;
		int isIndexed = 0;
		int maxLine = 1024;
		const int MAXLINE = 1024;
		int rank;
		int validParam = 0;
		int numParams;
		int *speciesIndex = new int[maxLine];
		char *paramStr = new char[maxLine];
		int *speciesIndex = new int[MAXLINE];
		char *paramStr = new char[MAXLINE];
		char *paramName;
		char *indexStr;
		char message[maxLine];
		char message[MAXLINE];
		int offset;
		double* paramPtr;

		@@ -1354,7 +1354,7 @@ void PairKIM::extract(const char str, int &dim)
		}
		kim_error(__LINE__,"get_rank",kimerror);

		int *shape = new int[maxLine];
		int *shape = new int[MAXLINE];
		dummyint = (*pkim).get_shape(paramName, shape, &kimerror);
		if (kimerror == KIM_STATUS_FAIL)
		{

src/KSPACE/msm.cpp

+4 −4

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

		int k = 0;
		int index[p+2];
		int *index = new int[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]);
		@@ -2317,7 +2317,7 @@ void MSM::restriction(int n)
		}
		qgrid2[kp][jp][ip] += q2sum;
		}

		delete[] index;
		}

		/* ----------------------------------------------------------------------
		@@ -2348,7 +2348,7 @@ void MSM::prolongation(int n)
		double ***v5grid2 = v5grid[n+1];

		int k = 0;
		int index[p+2];
		int *index = new int[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]);
		@@ -2420,7 +2420,7 @@ void MSM::prolongation(int n)
		}

		}

		delete[] index;
		}

		/* ----------------------------------------------------------------------

src/MANYBODY/pair_comb3.cpp

+20 −20

Original line number	Diff line number	Diff line
		@@ -310,10 +310,10 @@ 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];
		char s[MAXLIB];
		char *words = new char[80];

		// open libraray file on proc 0
		@@ -327,8 +327,8 @@ void PairComb3::read_lib()
		}

		// read and store at the same time
		fgets(s,maxlib,fp);
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -339,7 +339,7 @@ void PairComb3::read_lib()
		ccutoff[4] = atof(words[4]);
		ccutoff[5] = atof(words[5]);

		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -351,7 +351,7 @@ void PairComb3::read_lib()
		ch_a[5] = atof(words[5]);
		ch_a[6] = atof(words[6]);

		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -359,7 +359,7 @@ void PairComb3::read_lib()
		nsplrad = atoi(words[1]);
		nspltor = atoi(words[2]);

		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -367,7 +367,7 @@ void PairComb3::read_lib()
		maxy = atoi(words[1]);
		maxz = atoi(words[2]);

		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -376,7 +376,7 @@ void PairComb3::read_lib()
		maxconj = atoi(words[2]);

		for (l=0; l<nsplpcn; l++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -385,14 +385,14 @@ void PairComb3::read_lib()
		dvmaxxcn[l] = atof(words[3]);
		}

		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		ntab = atoi(words[0]);

		for (i=0; i<ntab+1; i++){
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -405,7 +405,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxx+1; i++)
		for (j=0; j<maxy+1; j++)
		for (k=0; k<maxz+1; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -423,7 +423,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxx; i++)
		for (j=0; j<maxy; j++)
		for (k=0; k<maxz; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -432,7 +432,7 @@ void PairComb3::read_lib()
		jj = atoi(words[2]);
		kk = atoi(words[3]);
		for(iii=0; iii<2; iii++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -447,7 +447,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc+1; i++)
		for (j=0; j<maxyc+1; j++)
		for (k=0; k<maxconj; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -465,7 +465,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc; i++)
		for (j=0; j<maxyc; j++)
		for (k=0; k<maxconj-1; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -474,7 +474,7 @@ void PairComb3::read_lib()
		jj = atoi(words[2]);
		kk = atoi(words[3])-1;
		for (iii=0; iii<2; iii++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -489,7 +489,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc+1; i++)
		for (j=0; j<maxyc+1; j++)
		for (k=0; k<maxconj; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -507,7 +507,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc; i++)
		for (j=0; j<maxyc; j++)
		for (k=0; k<maxconj-1; k++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
		@@ -516,7 +516,7 @@ void PairComb3::read_lib()
		jj = atoi(words[2]);
		kk = atoi(words[3])-1;
		for(iii=0; iii<2; iii++) {
		fgets(s,maxlib,fp);
		fgets(s,MAXLIB,fp);
		nwords = 0;
		words[nwords++] = strtok(s," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;

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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