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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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33
src/compute_reduce_chunk.cpp
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@ -123,30 +123,24 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
"Compute reduce/chunk compute array is accessed out-of-range");
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute reduce/chunk does not exist");
if (!modify->fix[ifix]->peratom_flag)
error->all(FLERR,"Compute reduce/chunk fix does not "
"calculate per-atom values");
if (argindex[i] == 0 &&
modify->fix[ifix]->size_peratom_cols != 0)
error->all(FLERR,"Compute reduce/chunk fix does not "
"calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all(FLERR,"Compute reduce/chunk fix does not "
"calculate a per-atom array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all(FLERR,"Compute reduce/chunk fix array is "
"accessed out-of-range");
auto ifix = modify->get_fix_by_id(ids[i]);
if (!ifix)
error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", ids[i]);
if (!ifix->peratom_flag)
error->all(FLERR,"Compute reduce/chunk fix {} does not calculate per-atom values", ids[i]);
if ((argindex[i] == 0) && (ifix->size_peratom_cols != 0))
error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom vector", ids[i]);
if (argindex[i] && (ifix->size_peratom_cols == 0))
error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom array", ids[i]);
if (argindex[i] && (argindex[i] > ifix->size_peratom_cols))
error->all(FLERR,"Compute reduce/chunk 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 reduce/chunk does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all(FLERR,"Compute reduce/chunk variable is "
"not atom-style variable");
error->all(FLERR,"Compute reduce/chunk variable is not atom-style variable");
}
}
@ -380,8 +374,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
} else if (which[m] == ArgInfo::FIX) {
Fix *fix = modify->fix[vidx];
if (update->ntimestep % fix->peratom_freq)
error->all(FLERR,"Fix used in compute reduce/chunk not "
"computed at compatible time");
error->all(FLERR,"Fix used in compute reduce/chunk not computed at compatible time");
if (argindex[m] == 0) {
double *vfix = fix->vector_atom;