added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special). (0c2f7c74) · Commits · 郑智淋 / lammps

src/write_data.cpp

+20 −0

Original line number	Diff line number	Diff line
		@@ -240,6 +240,26 @@ void WriteData::header()
		fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers);
		fprintf(fp,"%d improper types\n",atom->nimpropertypes);
		}
		if (atom->extra_bond_per_atom > 0) {
		fprintf(fp,BIGINT_FORMAT " extra bond per atom\n",
		atom->extra_bond_per_atom);
		}
		if (atom->extra_angle_per_atom > 0) {
		fprintf(fp,BIGINT_FORMAT " extra angle per atom\n",
		atom->extra_angle_per_atom);
		}
		if (atom->extra_dihedral_per_atom > 0) {
		fprintf(fp,BIGINT_FORMAT " extra dihedral per atom\n",
		atom->extra_dihedral_per_atom);
		}
		if (atom->extra_improper_per_atom > 0) {
		fprintf(fp,BIGINT_FORMAT " extra improper per atom\n",
		atom->extra_improper_per_atom);
		}
		if (force->special_extra > 0) {
		fprintf(fp,BIGINT_FORMAT " extra special per atom\n",
		force->special_extra);
		}
		}

		for (int i = 0; i < modify->nfix; i++)