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accept type labels in Masses section of data file

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This commit is contained in:
Axel Kohlmeyer
2022-09-04 07:08:16 -04:00
parent 8ad949a995
commit 14871facf2
1 changed files with 47 additions and 17 deletions
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64
src/atom.cpp
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@ -1884,33 +1884,63 @@ void Atom::allocate_type_arrays()
called from reading of data file
type_offset may be used when reading multiple data files
------------------------------------------------------------------------- */
// clang-format on
void Atom::set_mass(const char *file, int line, const char *str, int type_offset,
int labelflag, int *ilabel)
void Atom::set_mass(const char *file, int line, const char *str, int type_offset, int labelflag,
int *ilabel)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
if (mass == nullptr) error->all(file, line, "Cannot set mass for atom style {}", atom_style);
int itype;
double mass_one;
ValueTokenizer values(utils::trim_comment(str));
if (values.has_next()) {
try {
itype = values.next_int();
if (labelflag) itype = ilabel[itype-1];
itype += type_offset;
mass_one = values.next_double();
if (values.has_next()) throw TokenizerException("Too many tokens", "");
auto location = "Masses section of data file";
auto values = Tokenizer(str).as_vector();
int nwords = values.size();
for (std::size_t i = 0; i < values.size(); ++i) {
if (utils::strmatch(values[i], "^#")) {
nwords = i;
break;
}
}
if (nwords != 2) error->all(file, line, "Invalid format in {}: {}", location, str);
auto typestr = utils::utf8_subst(values[0]);
if (itype < 1 || itype > ntypes) throw TokenizerException("Invalid atom type", "");
if (mass_one <= 0.0) throw TokenizerException("Invalid mass value", "");
} catch (TokenizerException &e) {
error->all(file,line,"{} in Masses section of data file: {}", e.what(), utils::trim(str));
switch (utils::is_type(typestr)) {
case 0: { // numeric
itype = utils::inumeric(file, line, typestr, false, lmp);
if ((itype < 1) || (itype > ntypes))
error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
if (labelflag) itype = ilabel[itype - 1];
break;
}
mass[itype] = mass_one;
mass_setflag[itype] = 1;
case 1: { // type label
if (!atom->labelmapflag)
error->all(file, line, "Invalid atom type in {}: {}", location, utils::trim(str));
itype = lmap->find(typestr, Atom::ATOM);
if (itype == -1)
error->all(file, line, "Unknown atom type {} in {}: {}", typestr, location,
utils::trim(str));
break;
}
default: // invalid
error->one(file, line, "Invalid {}: {}", location, utils::trim(str));
break;
}
itype += type_offset;
mass_one = utils::numeric(file, line, values[1], false, lmp);
if (itype < 1 || itype > ntypes)
error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
if (mass_one <= 0.0)
error->all(file, line, "Invalid mass value {} in {}: {}", mass_one, location, utils::trim(str));
mass[itype] = mass_one;
mass_setflag[itype] = 1;
}
// clang-format off
/* ----------------------------------------------------------------------
set a mass and flag it as set