def testLoadFamilies(self):
"""
Test that the loadFamilies function raises the correct exceptions
"""
path = os.path.join(settings['database.directory'],'kinetics','families')
database = KineticsDatabase()
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families='random')
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['!H_Abstraction','Disproportionation'])
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['fake_family'])
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=[])
def testLoadFamilies(self):
"""
Test that the loadFamilies function raises the correct exceptions
"""
path = os.path.join(settings['database.directory'],'kinetics','families')
database = KineticsDatabase()
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families='random')
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['!H_Abstraction','Disproportionation'])
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['fake_family'])
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=[])
class TestFamily(unittest.TestCase):
def setUp(self):
"""
A function run before each unit test in this class.
"""
# Set up a dummy database
self.database = KineticsDatabase()
self.database.loadFamilies(os.path.join(
settings['test_data.directory'],
'testing_database/kinetics/families'),
families=['intra_H_migration'])
self.family = self.database.families['intra_H_migration']
def testGetBackboneRoots(self):
"""
Test the getBackboneRoots() function
"""
backbones = self.family.getBackboneRoots()
self.assertEquals(backbones[0].label, "RnH")
def testGetEndRoots(self):
"""
Test the getEndRoots() function
"""
ends = self.family.getEndRoots()
self.assertEquals(len(ends), 2)
self.assertIn(self.family.groups.entries["Y_rad_out"], ends)
self.assertIn(self.family.groups.entries["XH_out"], ends)
def testGetTopLevelGroups(self):
"""
Test the getTopLevelGroups() function
"""
topGroups = self.family.getTopLevelGroups(
self.family.groups.entries["RnH"])
self.assertEquals(len(topGroups), 2)
self.assertIn(self.family.groups.entries["R5Hall"], topGroups)
self.assertIn(self.family.groups.entries["R6Hall"], topGroups)
class TestFamily(unittest.TestCase):
def setUp(self):
"""
A function run before each unit test in this class.
"""
# Set up a dummy database
dir_path = os.path.dirname(os.path.realpath(__file__))
self.database = KineticsDatabase()
self.database.loadFamilies(os.path.join(dir_path,"family_test_data"), families=['intra_H_migration'])
self.family = self.database.families['intra_H_migration']
def testGetBackboneRoots(self):
"""
Test the getBackboneRoots() function
"""
backbones = self.family.getBackboneRoots()
self.assertEquals(backbones[0].label, "RnH")
def testGetEndRoots(self):
"""
Test the getEndRoots() function
"""
ends = self.family.getEndRoots()
self.assertEquals(len(ends), 2)
self.assertIn(self.family.groups.entries["Y_rad_out"], ends)
self.assertIn(self.family.groups.entries["XH_out"], ends)
def testGetTopLevelGroups(self):
"""
Test the getTopLevelGroups() function
"""
topGroups = self.family.getTopLevelGroups(self.family.groups.entries["RnH"])
self.assertEquals(len(topGroups), 2)
self.assertIn(self.family.groups.entries["R5Hall"], topGroups)
self.assertIn(self.family.groups.entries["R6Hall"], topGroups)
def test_load_families_incorrect(self):
"""Test invalid methods for loading kinetics families"""
path = os.path.join(settings['test_data.directory'], 'testing_database', 'kinetics', 'families')
database = KineticsDatabase()
database.loadRecommendedFamiliesList(os.path.join(path, 'recommended.py'))
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families='random')
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['!H_Abstraction','Disproportionation'])
with self.assertRaises(DatabaseError):
database.loadFamilies(path, families=['fake_family'])
def test_load_families_correct(self):
"""Test valid methods for loading kinetics families."""
path = os.path.join(settings['test_data.directory'],
'testing_database', 'kinetics', 'families')
database = KineticsDatabase()
database.loadRecommendedFamiliesList(
os.path.join(path, 'recommended.py'))
try:
database.loadFamilies(path, families=[])
except DatabaseError:
self.fail("Unable to load families using list []")
try:
database.loadFamilies(path, families='none')
except DatabaseError:
self.fail("Unable to load families using keyword 'none'")
try:
database.loadFamilies(path, families='default')
except DatabaseError:
self.fail("Unable to load families using keyword 'default'")
try:
database.loadFamilies(path, families=['default', 'pah'])
except DatabaseError:
self.fail("Unable to load families using list ['default', 'pah']")
try:
database.loadFamilies(path, families=['R_Addition_MultipleBond'])
except DatabaseError:
self.fail(
"Unable to load families using list ['R_Addition_MultipleBond']"
)
try:
database.loadFamilies(
path, families=['!H_Abstraction', '!Disproportionation'])
except DatabaseError:
self.fail(
"Unable to load families using list ['!H_Abstraction', '!Disproportionation']"
)
try:
database.loadFamilies(path, families='!pah')
except DatabaseError:
self.fail("Unable to load families using keyword '!pah'")
try:
database.loadFamilies(path, families=['H_Abstraction', 'pah'])
except DatabaseError:
self.fail(
"Unable to load families using list ['H_Abstraction', 'pah']")
def test_load_families_correct(self):
"""Test valid methods for loading kinetics families."""
path = os.path.join(settings['test_data.directory'], 'testing_database', 'kinetics', 'families')
database = KineticsDatabase()
database.loadRecommendedFamiliesList(os.path.join(path, 'recommended.py'))
try:
database.loadFamilies(path, families=[])
except DatabaseError:
self.fail("Unable to load families using list []")
try:
database.loadFamilies(path, families='none')
except DatabaseError:
self.fail("Unable to load families using keyword 'none'")
try:
database.loadFamilies(path, families='default')
except DatabaseError:
self.fail("Unable to load families using keyword 'default'")
try:
database.loadFamilies(path, families=['default', 'pah'])
except DatabaseError:
self.fail("Unable to load families using list ['default', 'pah']")
try:
database.loadFamilies(path, families=['R_Addition_MultipleBond'])
except DatabaseError:
self.fail("Unable to load families using list ['R_Addition_MultipleBond']")
try:
database.loadFamilies(path, families=['!H_Abstraction', '!Disproportionation'])
except DatabaseError:
self.fail("Unable to load families using list ['!H_Abstraction', '!Disproportionation']")
try:
database.loadFamilies(path, families='!pah')
except DatabaseError:
self.fail("Unable to load families using keyword '!pah'")
try:
database.loadFamilies(path, families=['H_Abstraction', 'pah'])
except DatabaseError:
self.fail("Unable to load families using list ['H_Abstraction', 'pah']")
