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more use of modernized APIs

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This commit is contained in:
Axel Kohlmeyer
2022-03-16 15:24:42 -04:00
parent 7e2fef096f
commit 6d070c7043
12 changed files with 117 additions and 156 deletions
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55
src/compute_global_atom.cpp
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@ -117,22 +117,17 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
"Compute global/atom compute array is accessed out-of-range");
} else if (whichref == ArgInfo::FIX) {
int ifix = modify->find_fix(idref);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute global/atom does not exist");
if (!modify->fix[ifix]->peratom_flag)
error->all(FLERR,"Compute global/atom fix does not "
"calculate a per-atom vector or array");
if (indexref == 0 &&
modify->fix[ifix]->size_peratom_cols != 0)
error->all(FLERR,"Compute global/atom fix does not "
"calculate a per-atom vector");
if (indexref && modify->fix[ifix]->size_peratom_cols == 0)
error->all(FLERR,"Compute global/atom fix does not "
"calculate a per-atom array");
if (indexref && indexref > modify->fix[ifix]->size_peratom_cols)
error->all(FLERR,
"Compute global/atom fix array is accessed out-of-range");
auto ifix = modify->get_fix_by_id(idref);
if (!ifix)
error->all(FLERR,"Fix ID {} for compute global/atom does not exist", idref);
if (!ifix->peratom_flag)
error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector or array", idref);
if (indexref == 0 && (ifix->size_peratom_cols != 0))
error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector", idref);
if (indexref && (ifix->size_peratom_cols == 0))
error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom array", idref);
if (indexref && indexref > ifix->size_peratom_cols)
error->all(FLERR, "Compute global/atom fix {} array is accessed out-of-range", idref);
} else if (whichref == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(idref);
@ -162,30 +157,25 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
}
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
auto ifix = modify->get_fix_by_id(ids[i]);
if (!ifix)
error->all(FLERR,"Fix ID for compute global/atom does not exist");
if (argindex[i] == 0) {
if (!modify->fix[ifix]->vector_flag)
error->all(FLERR,"Compute global/atom fix does not "
"calculate a global vector");
if (!ifix->vector_flag)
error->all(FLERR,"Compute global/atom fix {} does not calculate a global vector", ids[i]);
} else {
if (!modify->fix[ifix]->array_flag)
error->all(FLERR,"Compute global/atom fix does not "
"calculate a global array");
if (argindex[i] > modify->fix[ifix]->size_array_cols)
error->all(FLERR,"Compute global/atom fix array is "
"accessed out-of-range");
if (!ifix->array_flag)
error->all(FLERR,"Compute global/atom fix {} does not calculate a global array", ids[i]);
if (argindex[i] > ifix->size_array_cols)
error->all(FLERR,"Compute global/atom fix {} array is accessed out-of-range", ids[i]);
}
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for compute global/atom "
"does not exist");
error->all(FLERR,"Variable name for compute global/atom does not exist");
if (input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Compute global/atom variable is not "
"vector-style variable");
error->all(FLERR,"Compute global/atom variable is not vector-style variable");
}
}
@ -368,8 +358,7 @@ void ComputeGlobalAtom::compute_peratom()
} else if (which[m] == ArgInfo::FIX) {
if (update->ntimestep % modify->fix[value2index[m]]->peratom_freq)
error->all(FLERR,"Fix used in compute global/atom not "
"computed at compatible time");
error->all(FLERR,"Fix used in compute global/atom not computed at compatible time");
Fix *fix = modify->fix[value2index[m]];
vmax = fix->size_vector;