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better place for error check

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This commit is contained in:
Jacob Gissinger
2024-08-15 19:09:16 -04:00
parent 27bf4d7974
commit c68ea4fe1e
1 changed files with 5 additions and 4 deletions
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9
src/REACTION/fix_bond_react.cpp
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@ -486,10 +486,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
get_molxspecials(); get_molxspecials();
read_map_file(i); read_map_file(i);
fclose(fp); fclose(fp);
if (ncreate == 0 && onemol->natoms != twomol->natoms)
error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms");
else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms)
error->all(FLERR,"Fix bond/react: Incorrect number of created atoms");
iatomtype[i] = onemol->type[ibonding[i]-1]; iatomtype[i] = onemol->type[ibonding[i]-1];
jatomtype[i] = onemol->type[jbonding[i]-1]; jatomtype[i] = onemol->type[jbonding[i]-1];
find_landlocked_atoms(i); find_landlocked_atoms(i);
@ -3967,6 +3963,11 @@ void FixBondReact::read_map_file(int myrxn)
} else break; } else break;
} }
if (ncreate == 0 && onemol->natoms != twomol->natoms)
error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms");
else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms)
error->all(FLERR,"Fix bond/react: Incorrect number of created atoms");
// grab keyword and skip next line // grab keyword and skip next line
parse_keyword(0,line,keyword); parse_keyword(0,line,keyword);