def test_getLargestRing(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i 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.addVertex(vertex)
for edge in edges:
graph.addEdge(edge)
graph.updateConnectivityValues()
rings = graph.getPolycyclicRings()
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.getLargestRing(rings[0][0])
long_ring2 = graph.getLargestRing(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_getLargestRing(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i 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.addVertex(vertex)
for edge in edges: graph.addEdge(edge)
graph.updateConnectivityValues()
rings = graph.getPolycyclicRings()
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.getLargestRing(rings[0][0])
long_ring2 = graph.getLargestRing(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_getPolycyclicRings(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i 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.addVertex(vertex)
for edge in edges:
graph.addEdge(edge)
graph.updateConnectivityValues()
SSSR = graph.getSmallestSetOfSmallestRings()
self.assertEqual(len(SSSR), 6)
polycyclicVertices = set(graph.getAllPolycyclicVertices())
expectedPolycyclicVertices = set(
[vertices[index] for index in [3, 23, 4, 22, 12]])
self.assertEqual(polycyclicVertices, expectedPolycyclicVertices)
continuousRings = graph.getPolycyclicRings()
expectedContinuousRings = [
[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
continuousRings = [set(ring) for ring in continuousRings]
expectedContinuousRings = [
set(ring) for ring in expectedContinuousRings
]
for ring in expectedContinuousRings:
self.assertTrue(ring in continuousRings)
def test_getPolycyclicRings(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i 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.addVertex(vertex)
for edge in edges: graph.addEdge(edge)
graph.updateConnectivityValues()
SSSR = graph.getSmallestSetOfSmallestRings()
self.assertEqual(len(SSSR),6)
polycyclicVertices = set(graph.getAllPolycyclicVertices())
expectedPolycyclicVertices = set([vertices[index] for index in [3,23,4,22,12]])
self.assertEqual(polycyclicVertices, expectedPolycyclicVertices)
continuousRings = graph.getPolycyclicRings()
expectedContinuousRings = [[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
continuousRings = [set(ring) for ring in continuousRings]
expectedContinuousRings = [set(ring) for ring in expectedContinuousRings]
for ring in expectedContinuousRings:
self.assertTrue(ring in continuousRings)
