code improvement, less pointer params (c79dc53c) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -141,8 +141,8 @@ public:
		void interpolate_meam(int);
		double compute_phi(double, int, int);
		public:
		void meam_setup_global(int, int, double, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, int*);
		void meam_setup_param(int, double, int, int, int*);
		void meam_setup_global(int, lattice_t, double, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, int);
		void meam_setup_param(int, double, int, int, int);
		void meam_setup_done(double*);
		void meam_dens_setup(int, int, int);
		void meam_dens_init(int* i, int* ntype, int* type, int* fmap, double** x,

src/USER-MEAMC/meam_setup_global.cpp

+4 −16

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ using namespace LAMMPS_NS;
		//

		void
		MEAM::meam_setup_global(int* nelt, int* lat, double* z, int* ielement, double* atwt,
		MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt,
		double* alpha, double* b0, double* b1, double* b2,
		double* b3, double* alat, double* esub, double* asub,
		double* t0, double* t1, double* t2, double* t3,
		@@ -28,22 +28,10 @@ MEAM::meam_setup_global(int* nelt, int* lat, double* z, int* ielement, double* a
		int i;
		double tmplat[maxelt];

		this->neltypes = *nelt;
		this->neltypes = nelt;

		for (i = 1; i <= *nelt; i++) {
		if (arr1v(lat, i) == 0)
		this->lattce_meam[i][i] = FCC;
		else if (arr1v(lat, i) == 1)
		this->lattce_meam[i][i] = BCC;
		else if (arr1v(lat, i) == 2)
		this->lattce_meam[i][i] = HCP;
		else if (arr1v(lat, i) == 3)
		this->lattce_meam[i][i] = DIM;
		else if (arr1v(lat, i) == 4)
		this->lattce_meam[i][i] = DIA;
		else {
		// unknown
		}
		for (i = 1; i <= nelt; i++) {
		this->lattce_meam[i][i] = arr1v(lat, i);

		this->Z_meam[i] = arr1v(z, i);
		this->ielt_meam[i] = arr1v(ielement, i);

src/USER-MEAMC/meam_setup_param.cpp

+18 −38

Original line number	Diff line number	Diff line
		@@ -59,20 +59,17 @@ MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /idx(3)/, int* ierr
		// 20 = bkgd_dyn

		void
		MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,
		int* index /index(3)/, int* errorflag)
		MEAM::meam_setup_param(int which, double value, int nindex, int* index /index(3)/, int* errorflag)
		{
		//: index[0..2]
		int i1, i2, val;
		int i1, i2;
		lattice_t vlat;
		*errorflag = 0;
		int which = *which_p;
		double value = *value_p;
		int nindex = *nindex_p;

		switch (which) {
		// 0 = Ec_meam
		case 0:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->Ec_meam[index[0]][index[1]] = value;
		@@ -80,7 +77,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 1 = alpha_meam
		case 1:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->alpha_meam[index[0]][index[1]] = value;
		@@ -88,7 +85,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 2 = rho0_meam
		case 2:
		meam_checkindex(1, maxelt, nindex, index, errorflag);
		meam_checkindex(1, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->rho0_meam[index[0]] = value;
		@@ -96,7 +93,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 3 = delta_meam
		case 3:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->delta_meam[index[0]][index[1]] = value;
		@@ -104,34 +101,17 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 4 = lattce_meam
		case 4:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		val = (int)value;

		if (val == 0)
		this->lattce_meam[index[0]][index[1]] = FCC;
		else if (val == 1)
		this->lattce_meam[index[0]][index[1]] = BCC;
		else if (val == 2)
		this->lattce_meam[index[0]][index[1]] = HCP;
		else if (val == 3)
		this->lattce_meam[index[0]][index[1]] = DIM;
		else if (val == 4)
		this->lattce_meam[index[0]][index[1]] = DIA;
		else if (val == 5)
		this->lattce_meam[index[0]][index[1]] = B1;
		else if (val == 6)
		this->lattce_meam[index[0]][index[1]] = C11;
		else if (val == 7)
		this->lattce_meam[index[0]][index[1]] = L12;
		else if (val == 8)
		this->lattce_meam[index[0]][index[1]] = B2;
		vlat = (lattice_t)value;

		this->lattce_meam[index[0]][index[1]] = vlat;
		break;

		// 5 = attrac_meam
		case 5:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->attrac_meam[index[0]][index[1]] = value;
		@@ -139,7 +119,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 6 = repuls_meam
		case 6:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->repuls_meam[index[0]][index[1]] = value;
		@@ -147,7 +127,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 7 = nn2_meam
		case 7:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		i1 = std::min(index[0], index[1]);
		@@ -157,7 +137,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 8 = Cmin_meam
		case 8:
		meam_checkindex(3, maxelt, nindex, index, errorflag);
		meam_checkindex(3, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->Cmin_meam[index[0]][index[1]][index[2]] = value;
		@@ -165,7 +145,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 9 = Cmax_meam
		case 9:
		meam_checkindex(3, maxelt, nindex, index, errorflag);
		meam_checkindex(3, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->Cmax_meam[index[0]][index[1]][index[2]] = value;
		@@ -193,7 +173,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 14 = re_meam
		case 14:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		this->re_meam[index[0]][index[1]] = value;
		@@ -216,7 +196,7 @@ MEAM::meam_setup_param(int* which_p, double* value_p, int* nindex_p,

		// 18 = zbl_meam
		case 18:
		meam_checkindex(2, maxelt, nindex, index, errorflag);
		meam_checkindex(2, neltypes, nindex, index, errorflag);
		if (*errorflag != 0)
		return;
		i1 = std::min(index[0], index[1]);

src/USER-MEAMC/pair_meamc.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -371,7 +371,7 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		int params_per_line = 19;

		int *lat = new int[nelements];
		lattice_t *lat = new lattice_t[nelements];
		int *ielement = new int[nelements];
		int *ibar = new int[nelements];
		double *z = new double[nelements];
		@@ -502,7 +502,7 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		// pass element parameters to MEAM package

		meam_inst->meam_setup_global(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
		meam_inst->meam_setup_global(nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
		alat,esub,asub,t0,t1,t2,t3,rozero,ibar);

		// set element masses
		@@ -618,7 +618,7 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// pass single setting to MEAM package

		int errorflag = 0;
		meam_inst->meam_setup_param(&which,&value,&nindex,index,&errorflag);
		meam_inst->meam_setup_param(which,value,nindex,index,&errorflag);
		if (errorflag) {
		char str[128];
		sprintf(str,"MEAM library error %d",errorflag);

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