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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3508 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-04 21:03:54 +00:00
parent 39edb1a6c2
commit 97cfbf8fb4
57 changed files with 272 additions and 232 deletions
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36
src/compute_reduce.cpp
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@ -137,21 +137,25 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
if (icompute < 0)
error->all("Compute ID for compute reduce does not exist");
if (modify->compute[icompute]->peratom_flag == 0)
error->all("Compute reduce compute does not calculate per-atom values");
if (argindex[i] == 0 && modify->compute[icompute]->size_peratom != 0)
error->all("Compute reduce compute does not calculate a per-atom scalar");
if (argindex[i] && modify->compute[icompute]->size_peratom == 0)
error->all("Compute reduce compute does not calculate a per-atom vector");
error->all("Compute reduce compute does not "
"calculate per-atom values");
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all("Compute reduce compute does not "
"calculate a per-atom vector");
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all("Compute reduce compute does not "
"calculate a per-atom array");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for compute reduce does not exist");
if (modify->fix[ifix]->peratom_flag == 0)
error->all("Compute reduce fix does not calculate per-atom values");
if (argindex[i] == 0 && modify->fix[ifix]->size_peratom != 0)
error->all("Compute reduce fix does not calculate a per-atom scalar");
if (argindex[i] && modify->fix[ifix]->size_peratom == 0)
if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0)
error->all("Compute reduce fix does not calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Compute reduce fix does not calculate a per-atom array");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@ -302,14 +306,14 @@ double ComputeReduce::compute_one(int m)
}
if (j == 0) {
double *compute_scalar = compute->scalar_atom;
double *compute_vector = compute->vector_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,compute_scalar[i]);
if (mask[i] & groupbit) combine(one,compute_vector[i]);
} else {
double **compute_vector = compute->vector_atom;
double **compute_array = compute->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,compute_vector[i][jm1]);
if (mask[i] & groupbit) combine(one,compute_array[i][jm1]);
}
// access fix fields, check if frequency is a match
@ -319,14 +323,14 @@ double ComputeReduce::compute_one(int m)
error->all("Fix used in compute reduce not computed at compatible time");
if (j == 0) {
double *fix_scalar = modify->fix[n]->scalar_atom;
double *fix_vector = modify->fix[n]->vector_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,fix_scalar[i]);
if (mask[i] & groupbit) combine(one,fix_vector[i]);
} else {
double **fix_vector = modify->fix[n]->vector_atom;
double **fix_array = modify->fix[n]->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,fix_vector[i][jm1]);
if (mask[i] & groupbit) combine(one,fix_array[i][jm1]);
}
// evaluate atom-style variable