def test_from_networkx_argon(self, ar_system):
ar_to_nx = to_networkx(ar_system)
ar_from_nx = from_networkx(ar_to_nx)
assert ar_system.n_sites == ar_from_nx.n_sites
assert ar_system.n_bonds == ar_from_nx.n_bonds
assert set(ar_system.sites) == set(ar_from_nx.sites)
assert set(ar_system.bonds) == set(ar_from_nx.bonds)
def test_from_networkx_ethane(self, ethane):
ethane_to_nx = to_networkx(ethane)
ethane_from_nx = from_networkx(ethane_to_nx)
assert ethane.n_sites == ethane_from_nx.n_sites
assert ethane.n_bonds == ethane_from_nx.n_bonds
assert set(ethane.sites) == set(ethane_from_nx.sites)
assert set(ethane.bonds) == set(ethane_from_nx.bonds)
def test_from_networkx_water_box(self, water_system):
water_to_nx = to_networkx(water_system)
water_from_nx = from_networkx(water_to_nx)
assert water_system.n_sites == water_from_nx.n_sites
assert water_system.n_bonds == water_from_nx.n_bonds
assert set(water_system.sites) == set(water_from_nx.sites)
assert set(water_system.bonds) == set(water_from_nx.bonds)
# The number fragments in the networkX representation == n_subtops
# TODO: create subtops for each fragment in `from_networkx()`
assert (nx.number_connected_components(water_to_nx) ==
water_system.n_subtops)
def test_from_networkx_arbitrary_graph(self):
test_graph = nx.grid_2d_graph(2, 2)
with pytest.raises(TypeError) as e:
from_networkx(test_graph)
def test_from_networkx_without_connections(self):
g = nx.Graph()
g.add_edge(Atom(), Atom())
top = from_networkx(g)
assert top.n_connections == 1
def test_from_networkx_not_graph_object(self):
fake_graph = [23, 23]
with pytest.raises(TypeError):
from_networkx(fake_graph)