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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5067 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-18 19:32:31 +00:00
parent 42fc29e43a
commit 61c9d2db4e
1 changed files with 6 additions and 6 deletions
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12
src/compute_atom_molecule.cpp
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@ -214,11 +214,11 @@ void ComputeAtomMolecule::init()
void ComputeAtomMolecule::compute_vector()
{
int i,j,m,imol;
int i,j,n,imol;
invoked_vector = update->ntimestep;
for (m = 0; m < nmolecules; m++) vone[m] = 0.0;
for (n = 0; n < nmolecules; n++) vone[n] = 0.0;
compute_one(0);
int *molecule = atom->molecule;
@ -252,9 +252,9 @@ void ComputeAtomMolecule::compute_array()
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (n = 0; n < nvalues; n++) {
for (m = 0; m < nmolecules; m++) aone[m][n] = 0.0;
compute_one(n);
for (m = 0; m < nvalues; m++) {
for (n = 0; n < nmolecules; n++) aone[n][m] = 0.0;
compute_one(m);
j = 0;
for (i = 0; i < nlocal; i++) {
@ -262,7 +262,7 @@ void ComputeAtomMolecule::compute_array()
imol = molecule[i];
if (molmap) imol = molmap[imol-idlo];
else imol--;
aone[imol][n] += peratom[j];
aone[imol][m] += peratom[j];
}
j += nstride;
}