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more uses of bounds_typelabel

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This commit is contained in:
Jacob Gissinger
2024-05-12 16:44:24 -04:00
parent f007be620a
commit fc32826cd7
2 changed files with 4 additions and 12 deletions
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10
src/atom.cpp
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@ -1956,18 +1956,14 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
if (mass == nullptr)
error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
const std::string str = typestr ? typestr : arg[0];
delete[] typestr;
int lo, hi;
utils::bounds(file, line, str, 1, ntypes, lo, hi, error);
utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, error, lmp, Atom::ATOM);
if ((lo < 1) || (hi > ntypes))
error->all(file, line, "Invalid atom type {} for atom mass", str);
error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
const double value = utils::numeric(FLERR, arg[1], false, lmp);
if (value <= 0.0)
error->all(file, line, "Invalid atom mass value {} for type {}", value, str);
error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = value;

6
src/set.cpp
View File

@ -740,11 +740,7 @@ void Set::selection(int n)
else select[i] = 0;
} else if (style == TYPE_SELECT) {
if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) {
delete[] id;
id = typestr;
}
utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error);
utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,error,lmp,Atom::ATOM);
int *type = atom->type;
for (int i = 0; i < n; i++)