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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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40
src/fix_ave_spatial.cpp
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@ -211,11 +211,15 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
error->all("Compute ID for fix ave/spatial does not exist");
if (modify->compute[icompute]->peratom_flag == 0)
error->all("Fix ave/spatial compute does not calculate per-atom values");
if (argindex[i] == 0 && modify->compute[icompute]->size_peratom != 0)
error->all("Fix ave/spatial compute does not calculate a per-atom scalar");
if (argindex[i] && modify->compute[icompute]->size_peratom == 0)
error->all("Fix ave/spatial compute does not calculate a per-atom vector");
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom)
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all("Fix ave/spatial compute does not "
"calculate a per-atom vector");
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all("Fix ave/spatial compute does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all("Fix ave/spatial compute vector is accessed out-of-range");
} else if (which[i] == FIX) {
@ -224,11 +228,11 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
error->all("Fix ID for fix ave/spatial does not exist");
if (modify->fix[ifix]->peratom_flag == 0)
error->all("Fix ave/spatial fix does not calculate per-atom values");
if (argindex[i] && modify->fix[ifix]->size_peratom != 0)
error->all("Fix ave/spatial fix does not calculate a per-atom scalar");
if (argindex[i] && modify->fix[ifix]->size_peratom == 0)
if (argindex[i] && modify->fix[ifix]->size_peratom_cols != 0)
error->all("Fix ave/spatial fix does not calculate a per-atom vector");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom)
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Fix ave/spatial fix does not calculate a per-atom array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all("Fix ave/spatial fix vector is accessed out-of-range");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
@ -258,7 +262,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
size_vector = BIG;
scalar_vector_freq = nfreq;
global_freq = nfreq;
extvector = 0;
// setup scaling
@ -628,27 +632,27 @@ void FixAveSpatial::end_of_step()
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
double *scalar = compute->scalar_atom;
double **vector = compute->vector_atom;
double *vector = compute->vector_atom;
double **array = compute->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (j == 0) values_one[layer[i]][m] += scalar[i];
else values_one[layer[i]][m] += vector[i][jm1];
if (j == 0) values_one[layer[i]][m] += vector[i];
else values_one[layer[i]][m] += array[i][jm1];
// FIX adds its scalar or vector component to values
// access fix fields, guaranteed to be ready
} else if (which[m] == FIX) {
double *scalar = modify->fix[n]->scalar_atom;
double **vector = modify->fix[n]->vector_atom;
double *vector = modify->fix[n]->vector_atom;
double **array = modify->fix[n]->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (j == 0) values_one[layer[i]][m] += scalar[i];
else values_one[layer[i]][m] += vector[i][jm1];
if (j == 0) values_one[layer[i]][m] += vector[i];
else values_one[layer[i]][m] += array[i][jm1];
}
// VARIABLE adds its per-atom quantities to values