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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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68
src/dump_custom.cpp
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@ -668,21 +668,21 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == COMPUTE) {
i = nfield + ithresh;
if (argindex[i] == 0) {
ptr = compute[field2index[i]]->scalar_atom;
ptr = compute[field2index[i]]->vector_atom;
nstride = 1;
} else {
ptr = &compute[field2index[i]]->vector_atom[0][argindex[i]-1];
nstride = compute[field2index[i]]->size_peratom;
ptr = &compute[field2index[i]]->array_atom[0][argindex[i]-1];
nstride = compute[field2index[i]]->size_peratom_cols;
}
} else if (thresh_array[ithresh] == FIX) {
i = nfield + ithresh;
if (argindex[i] == 0) {
ptr = fix[field2index[i]]->scalar_atom;
ptr = fix[field2index[i]]->vector_atom;
nstride = 1;
} else {
ptr = &fix[field2index[i]]->vector_atom[0][argindex[i]-1];
nstride = fix[field2index[i]]->size_peratom;
ptr = &fix[field2index[i]]->array_atom[0][argindex[i]-1];
nstride = fix[field2index[i]]->size_peratom_cols;
}
} else if (thresh_array[ithresh] == VARIABLE) {
@ -981,13 +981,13 @@ void DumpCustom::parse_fields(int narg, char **arg)
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump custom compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump custom compute ID does not compute peratom info");
if (argindex[i] == 0 && modify->compute[n]->size_peratom > 0)
error->all("Dump custom compute ID does not compute scalar per atom");
if (argindex[i] > 0 && modify->compute[n]->size_peratom == 0)
error->all("Dump custom compute ID does not compute vector per atom");
error->all("Dump custom compute ID does not compute per-atom info");
if (argindex[i] == 0 && modify->compute[n]->size_peratom_cols > 0)
error->all("Dump custom compute ID does not compute per-atom vector");
if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all("Dump custom compute ID does not compute per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->compute[n]->size_peratom)
argindex[i] > modify->compute[n]->size_peratom_cols)
error->all("Dump custom compute ID vector is not large enough");
field2index[i] = add_compute(suffix);
@ -1015,13 +1015,13 @@ void DumpCustom::parse_fields(int narg, char **arg)
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump custom fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump custom fix ID does not compute peratom info");
if (argindex[i] == 0 && modify->fix[n]->size_peratom > 0)
error->all("Dump custom fix ID does not compute scalar per atom");
if (argindex[i] > 0 && modify->fix[n]->size_peratom == 0)
error->all("Dump custom fix ID does not compute vector per atom");
error->all("Dump custom fix ID does not compute per-atom info");
if (argindex[i] == 0 && modify->fix[n]->size_peratom_cols > 0)
error->all("Dump custom fix ID does not compute per-atom vector");
if (argindex[i] > 0 && modify->fix[n]->size_peratom_cols == 0)
error->all("Dump custom fix ID does not compute per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->fix[n]->size_peratom)
argindex[i] > modify->fix[n]->size_peratom_cols)
error->all("Dump custom fix ID vector is not large enough");
field2index[i] = add_fix(suffix);
@ -1266,15 +1266,15 @@ int DumpCustom::modify_param(int narg, char **arg)
if (n < 0) error->all("Could not find dump custom compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump custom compute ID does not compute peratom info");
error->all("Dump custom compute ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->compute[n]->size_peratom > 0)
error->all("Dump custom compute ID does not compute scalar per atom");
modify->compute[n]->size_peratom_cols > 0)
error->all("Dump custom compute ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->compute[n]->size_peratom == 0)
error->all("Dump custom compute ID does not compute vector per atom");
modify->compute[n]->size_peratom_cols == 0)
error->all("Dump custom compute ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->compute[n]->size_peratom)
argindex[nfield+nthresh] > modify->compute[n]->size_peratom_cols)
error->all("Dump custom compute ID vector is not large enough");
field2index[nfield+nthresh] = add_compute(suffix);
@ -1308,15 +1308,15 @@ int DumpCustom::modify_param(int narg, char **arg)
if (n < 0) error->all("Could not find dump custom fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump custom fix ID does not compute peratom info");
error->all("Dump custom fix ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->fix[n]->size_peratom > 0)
error->all("Dump custom fix ID does not compute scalar per atom");
modify->fix[n]->size_peratom_cols > 0)
error->all("Dump custom fix ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->fix[n]->size_peratom == 0)
error->all("Dump custom fix ID does not compute vector per atom");
modify->fix[n]->size_peratom_cols == 0)
error->all("Dump custom fix ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->fix[n]->size_peratom)
argindex[nfield+nthresh] > modify->fix[n]->size_peratom_cols)
error->all("Dump custom fix ID vector is not large enough");
field2index[nfield+nthresh] = add_fix(suffix);
@ -1395,8 +1395,8 @@ double DumpCustom::memory_usage()
void DumpCustom::pack_compute(int n)
{
double *vector = compute[field2index[n]]->scalar_atom;
double **array = compute[field2index[n]]->vector_atom;
double *vector = compute[field2index[n]]->vector_atom;
double **array = compute[field2index[n]]->array_atom;
int index = argindex[n];
int nlocal = atom->nlocal;
@ -1421,8 +1421,8 @@ void DumpCustom::pack_compute(int n)
void DumpCustom::pack_fix(int n)
{
double *vector = fix[field2index[n]]->scalar_atom;
double **array = fix[field2index[n]]->vector_atom;
double *vector = fix[field2index[n]]->vector_atom;
double **array = fix[field2index[n]]->array_atom;
int index = argindex[n];
int nlocal = atom->nlocal;