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

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

View File

@ -115,6 +115,14 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
index = iarg;
if (atom->labelmapflag &&
((toffset > 0) || (boffset > 0) || (aoffset > 0) || (doffset > 0) || (ioffset > 0))) {
if (comm->me == 0)
error->warning(FLERR,
"Using molecule command with type offsets and a labelmap. "
"Offsets will be only applied to numeric types and not to type labels");
}
// last molecule if have scanned all args
if (iarg == narg)