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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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53
src/compute_slice.cpp
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@ -92,25 +92,22 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
"global vector or array");
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute slice does not exist");
if (modify->fix[ifix]->vector_flag) {
auto ifix = modify->get_fix_by_id(ids[i]);
if (!ifix)
error->all(FLERR,"Fix ID {} for compute slice does not exist", ids[i]);
if (ifix->vector_flag) {
if (argindex[i])
error->all(FLERR,"Compute slice fix does not "
"calculate a global array");
if (nstop > modify->fix[ifix]->size_vector)
error->all(FLERR,"Compute slice fix vector is accessed out-of-range");
} else if (modify->fix[ifix]->array_flag) {
error->all(FLERR,"Compute slice fix {} does not calculate a global array", ids[i]);
if (nstop > ifix->size_vector)
error->all(FLERR,"Compute slice fix {} vector is accessed out-of-range", ids[i]);
} else if (ifix->array_flag) {
if (argindex[i] == 0)
error->all(FLERR,"Compute slice fix does not "
"calculate a global vector");
if (argindex[i] > modify->fix[ifix]->size_array_cols)
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
if (nstop > modify->fix[ifix]->size_array_rows)
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
} else error->all(FLERR,"Compute slice fix does not calculate "
"global vector or array");
error->all(FLERR,"Compute slice fix {} does not calculate a global vector", ids[i]);
if (argindex[i] > ifix->size_array_cols)
error->all(FLERR,"Compute slice fix {} array is accessed out-of-range", ids[i]);
if (nstop > ifix->size_array_rows)
error->all(FLERR,"Compute slice fix {} array is accessed out-of-range", ids[i]);
} else error->all(FLERR,"Compute slice fix {} does not calculate global vector or array", ids[i]);
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
@ -144,16 +141,16 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
}
} else extvector = modify->compute[icompute]->extarray;
} else if (which[0] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[0]);
auto ifix = modify->get_fix_by_id(ids[0]);
if (argindex[0] == 0) {
extvector = modify->fix[ifix]->extvector;
if (modify->fix[ifix]->extvector == -1) {
extvector = ifix->extvector;
if (ifix->extvector == -1) {
extlist = new int[size_vector];
int j = 0;
for (int i = nstart; i < nstop; i += nskip)
extlist[j++] = modify->fix[ifix]->extlist[i-1];
extlist[j++] = ifix->extlist[i-1];
}
} else extvector = modify->fix[ifix]->extarray;
} else extvector = ifix->extarray;
} else if (which[0] == ArgInfo::VARIABLE) {
extvector = 0;
}
@ -178,15 +175,15 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
if (modify->compute[icompute]->extarray) extarray = 1;
}
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
auto ifix = modify->get_fix_by_id(ids[i]);
if (argindex[i] == 0) {
if (modify->fix[ifix]->extvector == 1) extarray = 1;
if (modify->fix[ifix]->extvector == -1) {
for (int j = 0; j < modify->fix[ifix]->size_vector; j++)
if (modify->fix[ifix]->extlist[j]) extarray = 1;
if (ifix->extvector == 1) extarray = 1;
if (ifix->extvector == -1) {
for (int j = 0; j < ifix->size_vector; j++)
if (ifix->extlist[j]) extarray = 1;
}
} else {
if (modify->fix[ifix]->extarray) extarray = 1;
if (ifix->extarray) extarray = 1;
}
} else if (which[i] == ArgInfo::VARIABLE) {
// variable is always intensive, does not change extarray