Commit 0c7c344e authored by jrgissing's avatar jrgissing
Browse files

additional molecule templates sanity-check 

thanks to Sagar Patil for report
parent b67e54dd

src/USER-MISC/fix_bond_react.cpp

+3 −0
Original line number Diff line number Diff line
@@ -279,6 +279,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : 
    open(files[i]);

    onemol = atom->molecules[unreacted_mol[i]];

    twomol = atom->molecules[reacted_mol[i]];

    if (onemol->natoms != twomol->natoms)

      error->all(FLERR,"Post-reacted template must contain the same "

                       "number of atoms as the pre-reacted template");

    get_molxspecials();

    read(i);

    fclose(fp);

CRA Git | Maintained and supported by SUSTech CRA and CCSE