def testIsSpecificCaseOf(self):
"""
Test the GroupAtom.isSpecificCaseOf() method.
"""
for label1, atomType1 in atomTypes.iteritems():
for label2, atomType2 in atomTypes.iteritems():
atom1 = GroupAtom(atomType=[atomType1], radicalElectrons=[1], spinMultiplicity=[2], charge=[0], label='*1')
atom2 = GroupAtom(atomType=[atomType2], radicalElectrons=[1], spinMultiplicity=[2], charge=[0], label='*1')
if label1 == label2 or atomType2 in atomType1.generic:
self.assertTrue(atom1.isSpecificCaseOf(atom2))
else:
self.assertFalse(atom1.isSpecificCaseOf(atom2))
def testApplyActionDecrementBond(self):
"""
Test the GroupAtom.applyAction() method for a CHANGE_BOND action.
"""
action = ['CHANGE_BOND', '*1', -1, '*2']
for label, atomType in atomTypes.iteritems():
atom0 = GroupAtom(atomType=[atomType], radicalElectrons=[1], spinMultiplicity=[2], charge=[0], label='*1')
atom = atom0.copy()
try:
atom.applyAction(action)
self.assertEqual(len(atom.atomType), len(atomType.decrementBond))
for a in atomType.decrementBond:
self.assertTrue(a in atom.atomType)
self.assertEqual(atom0.radicalElectrons, atom.radicalElectrons)
self.assertEqual(atom0.spinMultiplicity, atom.spinMultiplicity)
self.assertEqual(atom0.charge, atom.charge)
self.assertEqual(atom0.label, atom.label)
except ActionError:
self.assertEqual(len(atomType.decrementBond), 0)
def testApplyActionLoseRadical(self):
"""
Test the GroupAtom.applyAction() method for a LOSE_RADICAL action.
"""
action = ['LOSE_RADICAL', '*1', 1]
for label, atomType in atomTypes.iteritems():
atom0 = GroupAtom(atomType=[atomType], radicalElectrons=[1], spinMultiplicity=[2], charge=[0], label='*1')
atom = atom0.copy()
try:
atom.applyAction(action)
self.assertEqual(len(atom.atomType), len(atomType.incrementRadical))
for a in atomType.incrementRadical:
self.assertTrue(a in atom.atomType)
self.assertEqual(atom0.radicalElectrons, [r + 1 for r in atom.radicalElectrons])
self.assertEqual(atom0.spinMultiplicity, [s + 1 for s in atom.spinMultiplicity])
self.assertEqual(atom0.charge, atom.charge)
self.assertEqual(atom0.label, atom.label)
except ActionError:
self.assertEqual(len(atomType.incrementRadical), 0)
