diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 7417c26831d0b403b79af11f68bed2f64d399612..2dfb20a5703c1246fb69cd89445e8c2edbe45b60 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -101,6 +101,7 @@ void ComputeFragmentAtom::compute_peratom() tagint *tag = atom->tag; int *mask = atom->mask; int *num_bond = atom->num_bond; + int **bond_type = atom->bond_type; tagint **bond_atom = atom->bond_atom; for (i = 0; i < nlocal + atom->nghost; i++) @@ -128,6 +129,7 @@ void ComputeFragmentAtom::compute_peratom() if (!(mask[i] & groupbit)) continue; for (j = 0; j < num_bond[i]; j++) { + if (bond_type[i][j] == 0) continue; k = atom->map(bond_atom[i][j]); if (k < 0) continue; if (!(mask[k] & groupbit)) continue;