dead code removal (fb7923df) · Commits · 郑智淋 / lammps

src/MC/fix_bond_create_angle.cpp

+0 −5

Original line number	Diff line number	Diff line
		@@ -34,13 +34,8 @@ FixBondCreateAngle::FixBondCreateAngle(LAMMPS lmp, int narg, char *arg) :
		int FixBondCreateAngle::constrain(int i, int j, double amin, double amax)
		{
		double **x = atom->x;
		tagint *tag = atom->tag;
		tagint **bond_atom = atom->bond_atom;
		int *num_bond = atom->num_bond;
		int **nspecial = atom->nspecial;
		tagint **special = atom->special;
		int *mask = atom->mask;
		int *type = atom->type;

		double v1x = 0.0;
		double v1y = 0.0;

src/MLIAP/compute_mliap.cpp

+1 −3

Original line number	Diff line number	Diff line
		@@ -247,11 +247,9 @@ void ComputeMLIAP::compute_array()
		for (int ielem = 0; ielem < data->nelements; ielem++) {
		const int elemoffset = data->nparams*ielem;
		for (int jparam = 0; jparam < data->nparams; jparam++) {
		int irow = 1;
		for (int i = 0; i < ntotal; i++) {
		double *gradforcei = data->gradforce[i]+elemoffset;
		int iglobal = atom->tag[i];
		int irow = 3*(iglobal-1)+1;
		tagint irow = 3*(atom->tag[i]-1)+1;
		mliaparray[irow][jparam+elemoffset] += gradforcei[jparam];
		mliaparray[irow+1][jparam+elemoffset] += gradforcei[jparam+data->yoffset];
		mliaparray[irow+2][jparam+elemoffset] += gradforcei[jparam+data->zoffset];

src/MLIAP/mliap_descriptor_snap.cpp

+0 −13

Original line number	Diff line number	Diff line
		@@ -76,12 +76,8 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP()

		void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData* data)
		{

		double **x = atom->x;

		int ij = 0;
		for (int ii = 0; ii < data->natoms; ii++) {
		const int i = data->iatoms[ii];
		const int ielem = data->ielems[ii];

		// insure rij, inside, wj, and rcutij are of size jnum
		@@ -130,8 +126,6 @@ void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData* data)
		void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data)
		{
		double fij[3];

		double **x = atom->x;
		double **f = atom->f;

		int ij = 0;
		@@ -208,8 +202,6 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data)

		void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data)
		{
		double **x = atom->x;

		int ij = 0;
		for (int ii = 0; ii < data->natoms; ii++) {
		const int i = data->iatoms[ii];
		@@ -285,11 +277,8 @@ void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data)

		void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData* data)
		{
		double **x = atom->x;

		int ij = 0;
		for (int ii = 0; ii < data->natoms; ii++) {
		const int i = data->iatoms[ii];
		const int ielem = data->ielems[ii];

		// insure rij, inside, wj, and rcutij are of size jnum
		@@ -328,8 +317,6 @@ void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData* data)

		ij = ij0;
		for (int jj = 0; jj < ninside; jj++) {
		const int j = snaptr->inside[jj];

		if(chemflag)
		snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
		snaptr->rcutij[jj],jj, snaptr->element[jj]);

src/MLIAP/mliap_model_linear.cpp

+0 −3

Original line number	Diff line number	Diff line
		@@ -102,7 +102,6 @@ void MLIAPModelLinear::compute_gradgrads(class MLIAPData* data)
		data->egradient[l] = 0.0;

		for (int ii = 0; ii < data->natoms; ii++) {
		const int i = data->iatoms[ii];
		const int ielem = data->ielems[ii];
		const int elemoffset = data->nparams*ielem;

		@@ -145,8 +144,6 @@ void MLIAPModelLinear::compute_force_gradients(class MLIAPData* data)

		for (int jj = 0; jj < data->numneighs[ii]; jj++) {
		const int j = data->jatoms[ij];
		const int jelem = data->ielems[ij];

		int l = elemoffset+1;
		for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) {
		data->gradforce[i][l] += data->graddesc[ij][icoeff][0];

src/MLIAP/mliap_model_quadratic.cpp

+0 −4

Original line number	Diff line number	Diff line
		@@ -127,7 +127,6 @@ void MLIAPModelQuadratic::compute_gradgrads(class MLIAPData* data)
		data->egradient[l] = 0.0;

		for (int ii = 0; ii < data->natoms; ii++) {
		const int i = data->iatoms[ii];
		const int ielem = data->ielems[ii];
		const int elemoffset = data->nparams*ielem;

		@@ -216,9 +215,6 @@ void MLIAPModelQuadratic::compute_force_gradients(class MLIAPData* data) {

		for (int jj = 0; jj < data->numneighs[ii]; jj++) {
		const int j = data->jatoms[ij];
		const int jelem = data->ielems[ij];
		const int ij0 = ij;

		int l = elemoffset+1;
		for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) {
		data->gradforce[i][l] += data->graddesc[ij][icoeff][0];

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