class TestBaseDatabase(unittest.TestCase):
"""
Contains unit tests for the base class of rmgpy.data.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
# Set up a dummy database
self.database = Database()
def testMatchNodeToStructure(self):
"""
Test that the MatchNodeToStructure family works properly.
"""
entry1 = Entry(item=Group().fromAdjacencyList("""
1 *3 C u1 {2,D} {3,S}
2 C u0 {1,D}
3 *5 Cd u0 {1,S} {4,D}
4 C u0 {3,D}
"""))
entry2 = Entry(item=Group().fromAdjacencyList("""
1 *3 C u1 {2,D} {3,S}
2 *5 C u0 {1,D}
3 Cd u0 {1,S} {4,D}
4 C u0 {3,D}
"""))
entry3 = Entry(item=Group().fromAdjacencyList("""
1 *3 C u1 {2,D} {3,S}
2 C u0 {1,D}
3 Cd u0 {1,S} {4,D}
4 C u0 {3,D}
"""))
# The group should match to itself
self.assertTrue(
self.database.matchNodeToStructure(
entry1, entry1.item, atoms=entry1.item.getLabeledAtoms()))
# These groups should not match each other
self.assertFalse(
self.database.matchNodeToStructure(
entry1, entry2.item, atoms=entry2.item.getLabeledAtoms()))
# entry1 contains more labels than entry3, therefore cannot be matched by entry3
self.assertFalse(
self.database.matchNodeToStructure(
entry3, entry1.item, atoms=entry1.item.getLabeledAtoms()))
# entry3 contains fewer labels than entry1, therefore it can be matched
self.assertTrue(
self.database.matchNodeToStructure(
entry1, entry3.item, atoms=entry3.item.getLabeledAtoms()))
def testMatchNodeToNode(self):
"""
Test that nodes can match other nodes.
"""
entry1 = Entry(item=Group().fromAdjacencyList("""
1 *1 R!H u1
"""))
entry2 = Entry(item=Group().fromAdjacencyList("""
1 *1 Cb u1
"""))
self.assertTrue(self.database.matchNodeToNode(entry1, entry1))
self.assertFalse(self.database.matchNodeToNode(entry1, entry2))
class TestBaseDatabase(unittest.TestCase):
"""
Contains unit tests for the base class of rmgpy.data.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
# Set up a dummy database
self.database = Database()
def testMatchNodeToStructure(self):
"""
Test that the MatchNodeToStructure family works properly.
"""
entry1 = Entry(
item = Group().fromAdjacencyList(
"""
1 *3 C 1 {2,D} {3,S}
2 C 0 {1,D}
3 *5 Cd 0 {1,S} {4,D}
4 C 0 {3,D}
""")
)
entry2 = Entry(
item= Group().fromAdjacencyList(
"""
1 *3 C 1 {2,D} {3,S}
2 *5 C 0 {1,D}
3 Cd 0 {1,S} {4,D}
4 C 0 {3,D}
""")
)
entry3 = Entry(
item = Group().fromAdjacencyList(
"""
1 *3 C 1 {2,D} {3,S}
2 C 0 {1,D}
3 Cd 0 {1,S} {4,D}
4 C 0 {3,D}
""")
)
# The group should match to itself
self.assertTrue(self.database.matchNodeToStructure(entry1,entry1.item,atoms=entry1.item.getLabeledAtoms()))
# These groups should not match each other
self.assertFalse(self.database.matchNodeToStructure(entry1,entry2.item,atoms=entry2.item.getLabeledAtoms()))
# entry1 contains more labels than entry3, therefore cannot be matched by entry3
self.assertFalse(self.database.matchNodeToStructure(entry3,entry1.item,atoms=entry1.item.getLabeledAtoms()))
# entry3 contains fewer labels than entry1, therefore it can be matched
self.assertTrue(self.database.matchNodeToStructure(entry1,entry3.item,atoms=entry3.item.getLabeledAtoms()))
def testMatchNodeToNode(self):
"""
Test that nodes can match other nodes.
"""
entry1 = Entry(
item = Group().fromAdjacencyList(
"""
1 *1 R!H 1
""")
)
entry2 = Entry(
item= Group().fromAdjacencyList(
"""
1 *1 Cb 1
""")
)
self.assertTrue(self.database.matchNodeToNode(entry1,entry1))
self.assertFalse(self.database.matchNodeToNode(entry1,entry2))
