From fb7923df0617136c28d27f8ca90373ef1f2eef45 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Jul 2020 21:14:22 -0400 Subject: [PATCH] dead code removal --- src/MC/fix_bond_create_angle.cpp | 5 ----- src/MLIAP/compute_mliap.cpp | 4 +--- src/MLIAP/mliap_descriptor_snap.cpp | 13 ------------- src/MLIAP/mliap_model_linear.cpp | 3 --- src/MLIAP/mliap_model_quadratic.cpp | 4 ---- 5 files changed, 1 insertion(+), 28 deletions(-) diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp index db80e4f1fc..a298cc61c7 100644 --- a/src/MC/fix_bond_create_angle.cpp +++ b/src/MC/fix_bond_create_angle.cpp @@ -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; diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index f1bb3540d0..134994f829 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -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]; diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index e6110c9f2e..24e8b19a65 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -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]); diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 98304f5062..3f4ea0e538 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -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]; diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 07ce748333..a2efcb9e87 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -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];