def test_shoot_graph(mol_with_subgraph):
"""
Test that :func:`average_beads.do_average_bead` fails if a subgraph is missing.
"""
del mol_with_subgraph.nodes[1]['graph']
with pytest.raises(ValueError):
average_beads.do_average_bead(mol_with_subgraph)
def test_shoot_weight(mol_with_subgraph, weight):
"""
Test that :func:`average_beads.do_average_bead` fails if a weight is missing.
"""
del mol_with_subgraph.nodes[0]['graph'].nodes[1][weight]
with pytest.raises(KeyError):
average_beads.do_average_bead(
mol_with_subgraph, ignore_missing_graphs=False, weight=weight,
)
def test_do_average_bead(mol_with_subgraph, weight):
"""
Test normal operation of :func:`average_beads.do_average_bead`.
"""
result_mol = average_beads.do_average_bead(
mol_with_subgraph, ignore_missing_graphs=False, weight=weight,
)
target_key = 'target {}'.format(weight)
target_positions = np.stack([node[target_key] for node in mol_with_subgraph.nodes.values()])
positions = np.stack([node['position'] for node in mol_with_subgraph.nodes.values()])
assert np.allclose(positions, target_positions, equal_nan=True)
