skip over disabled bonds (c895df73) · Commits · 郑智淋 / lammps

src/compute_fragment_atom.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -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;