def test_get_largest_ring(self):
"""
Test that the Graph.get_polycycles() method returns only polycyclic rings.
"""
vertices = [Vertex() for _ in range(27)]
bonds = [(0, 1), (1, 2),
(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (9, 10), (10, 11),
(11, 12), (12, 13), (13, 14), (14, 15), (12, 16), (10, 17),
(17, 18), (18, 19), (9, 20), (20, 21), (6, 22), (22, 23),
(22, 8), (8, 4), (23, 3), (23, 24), (24, 25), (25, 1)]
edges = []
for bond in bonds:
edges.append(Edge(vertices[bond[0]], vertices[bond[1]]))
graph = Graph()
for vertex in vertices:
graph.add_vertex(vertex)
for edge in edges:
graph.add_edge(edge)
graph.update_connectivity_values()
rings = graph.get_polycycles()
self.assertEqual(len(rings), 1)
# ensure the last ring doesn't include vertex 8, since it isn't in the
# longest ring. Try two different items since one might contain the vertex 8
long_ring = graph.get_largest_ring(rings[0][0])
long_ring2 = graph.get_largest_ring(rings[0][1])
if len(long_ring) > len(long_ring2):
longest_ring = long_ring
else:
longest_ring = long_ring2
self.assertEqual(len(longest_ring), len(rings[0]) - 1)
def test_get_polycyclic_rings(self):
"""
Test that the Graph.get_polycycles() method returns only polycyclic rings.
"""
vertices = [Vertex() for _ in range(27)]
bonds = [(0, 1), (1, 2), (2, 3), (3, 4), (4, 5), (5, 6),
(6, 7), (7, 8), (8, 9), (9, 10), (10, 11), (11, 12), (12, 13),
(13, 14), (14, 15), (14, 12), (12, 16), (16, 10), (10, 17),
(17, 18), (18, 19), (9, 20), (20, 21), (21, 7), (6, 22),
(22, 23), (22, 4), (23, 3), (23, 24), (24, 25), (25, 1)]
edges = []
for bond in bonds:
edges.append(Edge(vertices[bond[0]], vertices[bond[1]]))
graph = Graph()
for vertex in vertices:
graph.add_vertex(vertex)
for edge in edges:
graph.add_edge(edge)
graph.update_connectivity_values()
sssr = graph.get_smallest_set_of_smallest_rings()
self.assertEqual(len(sssr), 6)
polycyclic_vertices = set(graph.get_all_polycyclic_vertices())
expected_polycyclic_vertices = set(
[vertices[index] for index in [3, 23, 4, 22, 12]])
self.assertEqual(polycyclic_vertices, expected_polycyclic_vertices)
continuous_rings = graph.get_polycycles()
expected_continuous_rings = [
[vertices[index] for index in [1, 2, 3, 4, 5, 6, 22, 23, 24, 25]],
# [vertices[index] for index in [7,8,9,21,20]], # This is a nonpolycyclic ring
[vertices[index] for index in [10, 11, 12, 13, 14, 16]],
]
# Convert to sets for comparison purposes
continuous_rings = [set(ring) for ring in continuous_rings]
expected_continuous_rings = [
set(ring) for ring in expected_continuous_rings
]
for ring in expected_continuous_rings:
self.assertTrue(ring in continuous_rings)
