def test_unkown_fromat_error(): with pytest.raises(IOError): ff = vermouth.forcefield.ForceField(name='test_ff') test_path = Path("random_file.extension") MetaMolecule.from_sequence_file(force_field=ff, file_path=test_path, mol_name="test")
def test_from_seq_file(file_name, edges, nodes, attrs): ff = vermouth.forcefield.ForceField(name='test_ff') name = "test" meta_mol = MetaMolecule.from_sequence_file(ff, Path(file_name), name) assert len(nx.get_node_attributes(meta_mol, "resid")) == len(nodes) assert set(meta_mol.nodes) == set(nodes) assert set(meta_mol.edges) == set(edges)