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modernize parsing of Velocities section of data files

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This commit is contained in:
Axel Kohlmeyer
2021-12-30 19:02:52 -05:00
parent def1072f0f
commit 8d53cd1e5d
9 changed files with 41 additions and 45 deletions
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19
src/atom.cpp
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@ -1209,31 +1209,24 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
if (nwords != avec->size_data_vel)
error->all(FLERR,"Incorrect velocity format in data file");
char **values = new char*[nwords];
// loop over lines of atom velocities
// tokenize the line into values
// if I own atom tag, unpack its values
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
if (values.size() != nwords)
error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
for (j = 0; j < nwords; j++) {
buf += strspn(buf," \t\n\r\f");
buf[strcspn(buf," \t\n\r\f")] = '\0';
values[j] = buf;
buf += strlen(buf)+1;
}
tagdata = ATOTAGINT(values[0]) + id_offset;
tagdata = utils::tnumeric(FLERR,values[0],false,lmp) + id_offset;
if (tagdata <= 0 || tagdata > map_tag_max)
error->one(FLERR,"Invalid atom ID in Velocities section of data file");
if ((m = map(tagdata)) >= 0) avec->data_vel(m,&values[1]);
if ((m = map(tagdata)) >= 0) avec->data_vel(m,values);
buf = next + 1;
}
delete [] values;
}
/* ----------------------------------------------------------------------