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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-06-06 23:21:39 +00:00
parent 1a52795e1d
commit 0f3e4182e8
67 changed files with 236 additions and 151 deletions
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30
src/compute_temp_chunk.cpp
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@ -472,9 +472,13 @@ void ComputeTempChunk::vcm_compute()
MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < nchunk; i++) {
vcmall[i][0] /= masstotal[i];
vcmall[i][1] /= masstotal[i];
vcmall[i][2] /= masstotal[i];
if (masstotal[i] > 0.0) {
vcmall[i][0] /= masstotal[i];
vcmall[i][1] /= masstotal[i];
vcmall[i][2] /= masstotal[i];
} else {
vcmall[i][0] = vcmall[i][1] = vcmall[i][2] = 0.0;
}
}
}
@ -689,7 +693,7 @@ void ComputeTempChunk::internal(int icol)
void ComputeTempChunk::remove_bias(int i, double *v)
{
int index = cchunk->ichunk[i];
int index = cchunk->ichunk[i]-1;
if (index < 0) return;
v[0] -= vcmall[index][0];
v[1] -= vcmall[index][1];
@ -711,11 +715,11 @@ void ComputeTempChunk::remove_bias_all()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
index = ichunk[i];
index = ichunk[i]-1;
if (index < 0) continue;
v[i][0] -= vbias[0];
v[i][1] -= vbias[1];
v[i][2] -= vbias[2];
v[i][0] -= vcmall[index][0];
v[i][1] -= vcmall[index][1];
v[i][2] -= vcmall[index][2];
}
}
@ -726,7 +730,7 @@ void ComputeTempChunk::remove_bias_all()
void ComputeTempChunk::restore_bias(int i, double *v)
{
int index = cchunk->ichunk[i];
int index = cchunk->ichunk[i]-1;
if (index < 0) return;
v[0] += vcmall[index][0];
v[1] += vcmall[index][1];
@ -749,11 +753,11 @@ void ComputeTempChunk::restore_bias_all()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
index = ichunk[i];
index = ichunk[i]-1;
if (index < 0) continue;
v[i][0] += vbias[0];
v[i][1] += vbias[1];
v[i][2] += vbias[2];
v[i][0] += vcmall[index][0];
v[i][1] += vcmall[index][1];
v[i][2] += vcmall[index][2];
}
}