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Cleaning coord and coordp vectors in compute_stress_mop_profile.cpp

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This commit is contained in:
Evangelos Voyiatzis
2023-06-19 19:47:34 +03:00
committed by GitHub
parent ad3752431f
commit dc1eb43cf2
1 changed files with 14 additions and 14 deletions
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28
src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
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@ -258,7 +258,7 @@ void ComputeStressMopProfile::compute_array()
MPI_Allreduce(&bond_local[0][0],&bond_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&bond_local[0][0],&bond_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world);
for (int ibin=0; ibin<nbins; ibin++) { for (int ibin=0; ibin<nbins; ibin++) {
array[ibin][0] = coord[ibin][0]; array[ibin][0] = coord[ibin];
int mo = 1; int mo = 1;
int m = 0; int m = 0;
@ -358,8 +358,8 @@ void ComputeStressMopProfile::compute_pairs()
if (newton_pair || j < nlocal) { if (newton_pair || j < nlocal) {
for (ibin=0;ibin<nbins;ibin++) { for (ibin=0;ibin<nbins;ibin++) {
pos = coord[ibin][0]; pos = coord[ibin];
pos1 = coordp[ibin][0]; pos1 = coordp[ibin];
//check if ij pair is across plane, add contribution to pressure //check if ij pair is across plane, add contribution to pressure
@ -385,8 +385,8 @@ void ComputeStressMopProfile::compute_pairs()
} else { } else {
for (ibin=0;ibin<nbins;ibin++) { for (ibin=0;ibin<nbins;ibin++) {
pos = coord[ibin][0]; pos = coord[ibin];
pos1 = coordp[ibin][0]; pos1 = coordp[ibin];
//check if ij pair is across plane, add contribution to pressure //check if ij pair is across plane, add contribution to pressure
@ -447,8 +447,8 @@ void ComputeStressMopProfile::compute_pairs()
} }
for (ibin = 0; ibin < nbins; ibin++) { for (ibin = 0; ibin < nbins; ibin++) {
pos = coord[ibin][0]; pos = coord[ibin];
pos1 = coordp[ibin][0]; pos1 = coordp[ibin];
if (((xi[dir]-pos)*(xj[dir]-pos)*(xi[dir]-pos1)*(xj[dir]-pos1)<0)) { if (((xi[dir]-pos)*(xj[dir]-pos)*(xi[dir]-pos1)*(xj[dir]-pos1)<0)) {
@ -552,7 +552,7 @@ void ComputeStressMopProfile::compute_bonds()
if (btype <= 0) continue; if (btype <= 0) continue;
for (int ibin = 0; ibin<nbins; ibin++) { for (int ibin = 0; ibin<nbins; ibin++) {
double pos = coord[ibin][0]; double pos = coord[ibin];
// minimum image of atom1 with respect to the plane of interest // minimum image of atom1 with respect to the plane of interest
dx[0] = x[atom1][0]; dx[0] = x[atom1][0];
@ -642,8 +642,8 @@ void ComputeStressMopProfile::setup_bins()
nbins = static_cast<int> ((hi-lo) * invdelta + 1.5); nbins = static_cast<int> ((hi-lo) * invdelta + 1.5);
//allocate bin arrays //allocate bin arrays
memory->create(coord,nbins,1,"stress/mop/profile:coord"); memory->create(coord,nbins,"stress/mop/profile:coord");
memory->create(coordp,nbins,1,"stress/mop/profile:coordp"); memory->create(coordp,nbins,"stress/mop/profile:coordp");
memory->create(values_local,nbins,nvalues,"stress/mop/profile:values_local"); memory->create(values_local,nbins,nvalues,"stress/mop/profile:values_local");
memory->create(values_global,nbins,nvalues,"stress/mop/profile:values_global"); memory->create(values_global,nbins,nvalues,"stress/mop/profile:values_global");
memory->create(bond_local,nbins,nvalues,"stress/mop/profile:bond_local"); memory->create(bond_local,nbins,nvalues,"stress/mop/profile:bond_local");
@ -652,11 +652,11 @@ void ComputeStressMopProfile::setup_bins()
// set bin coordinates // set bin coordinates
for (i = 0; i < nbins; i++) { for (i = 0; i < nbins; i++) {
coord[i][0] = offset + i*delta; coord[i] = offset + i*delta;
if (coord[i][0] < (domain->boxlo[dir]+domain->prd_half[dir])) { if (coord[i] < (domain->boxlo[dir]+domain->prd_half[dir])) {
coordp[i][0] = coord[i][0] + domain->prd[dir]; coordp[i] = coord[i] + domain->prd[dir];
} else { } else {
coordp[i][0] = coord[i][0] - domain->prd[dir]; coordp[i] = coord[i] - domain->prd[dir];
} }
} }
} }