ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

small behavior tweaks for inputs without labelmap, add warnings about type offsets

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-09-06 18:18:44 -04:00
parent 1a5a509c1d
commit 3b6a06fcf5
4 changed files with 30 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/utils.cpp
View File

@ -777,7 +777,9 @@ static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Imprope
char *utils::expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp)
{
if (!lmp) return nullptr;
const std::string typestr = utils::utf8_subst(str);
if (!lmp->atom->labelmapflag) return nullptr;
const std::string typestr = utils::utf8_subst(utils::trim(str));
if (is_type(typestr) == 1) {
if (!lmp->atom->labelmapflag)
lmp->error->all(file, line, "{} type string {} cannot be used without a labelmap",