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allow '#' character in type labels. support also when reading Atoms section

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 16:48:39 -04:00
parent 8d9adeef16
commit d43051d07c
3 changed files with 20 additions and 7 deletions
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17
src/atom.cpp
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@ -1057,7 +1057,14 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
next = strchr(buf,'\n');
if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
*next = '\0';
int nwords = utils::trim_and_count_words(buf);
auto values = Tokenizer(buf).as_vector();
int nwords = 0;
for (std::size_t i = 0; i < values.size(); ++i) {
if (utils::strmatch(values[i], "^#")) {
nwords = i;
break;
}
}
*next = '\n';
if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
@ -1135,10 +1142,12 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
next = strchr(buf,'\n');
if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
*next = '\0';
auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
if (values.size() == 0) {
auto values = Tokenizer(buf).as_vector();
int nvalues = values.size();
if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*"))) {
// skip over empty or comment lines
} else if ((int)values.size() != nwords) {
} else if ((nvalues < nwords) ||
((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
} else {
int imx = 0, imy = 0, imz = 0;