def test_graph_representation(self):
LiEC_RN_entry = entries["LiEC"]
LiEC_RO_RN_entry = entries["LiEC_RO"]
LiEC_ind = LiEC_RN_entry.parameters["ind"]
LiEC_RO_ind = LiEC_RO_RN_entry.parameters["ind"]
reaction = IntramolSingleBondChangeReaction(LiEC_RN_entry,
LiEC_RO_RN_entry)
reaction.electron_free_energy = -2.15
graph = reaction.graph_representation()
# print(graph.nodes, graph.edges)
# print(graph.get_edge_data(LiEC_ind, str(LiEC_ind) + "," + str(LiEC_RO_ind)))
self.assertCountEqual(
list(graph.nodes),
[
LiEC_ind,
LiEC_RO_ind,
str(LiEC_ind) + "," + str(LiEC_RO_ind),
str(LiEC_RO_ind) + "," + str(LiEC_ind),
],
)
self.assertEqual(len(graph.edges), 4)
self.assertEqual(
graph.get_edge_data(LiEC_ind,
str(LiEC_ind) + "," +
str(LiEC_RO_ind))["softplus"],
0.15092362164364986,
)
def test_graph_representation(self):
RN = ReactionNetwork.from_input_entries(self.LiEC_reextended_entries)
# print(RN.entries["C3 H4 Li1 O3"][11][0][0].molecule)
LiEC_ind = None
LiEC_RO_ind = None
LiEC_RN_entry = None
LiEC_RO_RN_entry = None
for entry in RN.entries["C3 H4 Li1 O3"][12][0]:
if self.LiEC_mg.isomorphic_to(entry.mol_graph):
LiEC_ind = entry.parameters["ind"]
LiEC_RN_entry = entry
break
for entry in RN.entries["C3 H4 Li1 O3"][11][0]:
if self.LiEC_RO_mg.isomorphic_to(entry.mol_graph):
LiEC_RO_ind = entry.parameters["ind"]
LiEC_RO_RN_entry = entry
break
reaction = IntramolSingleBondChangeReaction(LiEC_RN_entry,
LiEC_RO_RN_entry)
reaction.electron_free_energy = -2.15
graph = reaction.graph_representation()
print(graph.nodes, graph.edges)
print(
graph.get_edge_data(LiEC_ind,
str(LiEC_ind) + "," + str(LiEC_RO_ind)))
self.assertCountEqual(
list(graph.nodes),
[
LiEC_ind,
LiEC_RO_ind,
str(LiEC_ind) + "," + str(LiEC_RO_ind),
str(LiEC_RO_ind) + "," + str(LiEC_ind),
],
)
self.assertEqual(len(graph.edges), 4)
self.assertEqual(
graph.get_edge_data(LiEC_ind,
str(LiEC_ind) + "," +
str(LiEC_RO_ind))["softplus"],
0.15092362164364986,
)