本文整理汇总了Python中rmgpy.molecule.group.GroupBond类的典型用法代码示例。如果您正苦于以下问题：Python GroupBond类的具体用法？Python GroupBond怎么用？Python GroupBond使用的例子？那么, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了GroupBond类的14个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: testIsSpecificCaseOf
def testIsSpecificCaseOf(self):
"""
Test the GroupBond.isSpecificCaseOf() method.
"""
for order1 in self.orderList:
for order2 in self.orderList:
bond1 = GroupBond(None, None, order=order1)
bond2 = GroupBond(None, None, order=order2)
if order1 == order2 or all([o in order2 for o in order1]):
self.assertTrue(bond1.isSpecificCaseOf(bond2))
else:
self.assertFalse(bond1.isSpecificCaseOf(bond2))示例2: testApplyActionDecrementBond
def testApplyActionDecrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ["CHANGE_BOND", "*1", -1, "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue("S" in order0 or "B" in order0)示例3: testApplyActionDecrementBond
def testApplyActionDecrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ['CHANGE_BOND', '*1', -1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue(1 in order0 or 1.5 in order0)示例4: testApplyActionLoseRadical
def testApplyActionLoseRadical(self):
"""
Test the GroupBond.applyAction() method for a LOSE_RADICAL action.
"""
action = ['LOSE_RADICAL', '*1', 1]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail('GroupBond.applyAction() unexpectedly processed a LOSE_RADICAL action.')
except ActionError:
pass示例5: testApplyActionFormBond
def testApplyActionFormBond(self):
"""
Test the GroupBond.applyAction() method for a FORM_BOND action.
"""
action = ['FORM_BOND', '*1', 1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail('GroupBond.applyAction() unexpectedly processed a FORM_BOND action.')
except ActionError:
pass示例6: testApplyActionGainRadical
def testApplyActionGainRadical(self):
"""
Test the GroupBond.applyAction() method for a GAIN_RADICAL action.
"""
action = ["GAIN_RADICAL", "*1", 1]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a GAIN_RADICAL action.")
except ActionError:
pass示例7: testApplyActionBreakBond
def testApplyActionBreakBond(self):
"""
Test the GroupBond.applyAction() method for a BREAK_BOND action.
"""
action = ["BREAK_BOND", "*1", "S", "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a BREAK_BOND action.")
except ActionError:
pass示例8: testEquivalent
def testEquivalent(self):
"""
Test the GroupBond.equivalent() method.
"""
for order1 in self.orderList:
for order2 in self.orderList:
bond1 = GroupBond(None, None, order=order1)
bond2 = GroupBond(None, None, order=order2)
if order1 == order2 or (all([o in order2 for o in order1]) and all([o in order1 for o in order2])):
self.assertTrue(bond1.equivalent(bond2))
self.assertTrue(bond2.equivalent(bond1))
else:
self.assertFalse(bond1.equivalent(bond2))
self.assertFalse(bond2.equivalent(bond1))示例9: testGetOrderStr
def testGetOrderStr(self):
"""
test the Bond.getOrderStr() method
"""
bond = GroupBond(None,None,order = [1,2,3,1.5])
self.assertEqual(bond.getOrderStr(),['S','D','T','B'])示例10: setUp
def setUp(self):
"""
A method called before each unit test in this class.
"""
self.bond = GroupBond(None, None, order=[2])
self.orderList = [[1], [2], [3], [1.5], [1,2], [2,1], [2,3], [1,2,3]]示例11: TestGroupBond
class TestGroupBond(unittest.TestCase):
"""
Contains unit tests of the GroupBond class.
"""
def setUp(self):
"""
A method called before each unit test in this class.
"""
self.bond = GroupBond(None, None, order=[2])
self.orderList = [[1], [2], [3], [1.5], [1,2], [2,1], [2,3], [1,2,3]]
def testGetOrderStr(self):
"""
test the Bond.getOrderStr() method
"""
bond = GroupBond(None,None,order = [1,2,3,1.5])
self.assertEqual(bond.getOrderStr(),['S','D','T','B'])
def testSetOrderStr(self):
"""
test the Bond.setOrderStr() method
"""
self.bond.setOrderStr(["B",'T'])
self.assertEqual(set(self.bond.order), set([3,1.5]))
def testGetOrderNum(self):
"""
test the Bond.getOrderNum() method
"""
self.assertEqual(self.bond.getOrderNum(),[2])
def testSetOrderNum(self):
"""
test the Bond.setOrderNum() method
"""
self.bond.setOrderNum([3,1,2])
self.assertEqual(self.bond.getOrderStr(),['T','S','D'])
def testApplyActionBreakBond(self):
"""
Test the GroupBond.applyAction() method for a BREAK_BOND action.
"""
action = ['BREAK_BOND', '*1', 1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail('GroupBond.applyAction() unexpectedly processed a BREAK_BOND action.')
except ActionError:
pass
def testApplyActionFormBond(self):
"""
Test the GroupBond.applyAction() method for a FORM_BOND action.
"""
action = ['FORM_BOND', '*1', 1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail('GroupBond.applyAction() unexpectedly processed a FORM_BOND action.')
except ActionError:
pass
def testApplyActionIncrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ['CHANGE_BOND', '*1', 1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue(3 in order0 or 1.5 in order0)
def testApplyActionDecrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ['CHANGE_BOND', '*1', -1, '*2']
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue(1 in order0 or 1.5 in order0)
def testApplyActionGainRadical(self):
"""
Test the GroupBond.applyAction() method for a GAIN_RADICAL action.
"""
#.........这里部分代码省略.........
示例12: setUp
def setUp(self):
"""
A method called before each unit test in this class.
"""
self.bond = GroupBond(None, None, order=['D'])
self.orderList = [['S'], ['D'], ['T'], ['B'], ['S','D'], ['D','S'], ['D','T'], ['S','D','T']]示例13: setUp
def setUp(self):
"""
A method called before each unit test in this class.
"""
self.bond = GroupBond(None, None, order=["D"])
self.orderList = [["S"], ["D"], ["T"], ["B"], ["S", "D"], ["D", "S"], ["D", "T"], ["S", "D", "T"]]示例14: TestGroupBond
class TestGroupBond(unittest.TestCase):
"""
Contains unit tests of the GroupBond class.
"""
def setUp(self):
"""
A method called before each unit test in this class.
"""
self.bond = GroupBond(None, None, order=["D"])
self.orderList = [["S"], ["D"], ["T"], ["B"], ["S", "D"], ["D", "S"], ["D", "T"], ["S", "D", "T"]]
def testApplyActionBreakBond(self):
"""
Test the GroupBond.applyAction() method for a BREAK_BOND action.
"""
action = ["BREAK_BOND", "*1", "S", "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a BREAK_BOND action.")
except ActionError:
pass
def testApplyActionFormBond(self):
"""
Test the GroupBond.applyAction() method for a FORM_BOND action.
"""
action = ["FORM_BOND", "*1", "S", "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a FORM_BOND action.")
except ActionError:
pass
def testApplyActionIncrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ["CHANGE_BOND", "*1", 1, "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue("T" in order0 or "B" in order0)
def testApplyActionDecrementBond(self):
"""
Test the GroupBond.applyAction() method for a CHANGE_BOND action.
"""
action = ["CHANGE_BOND", "*1", -1, "*2"]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
except ActionError:
self.assertTrue("S" in order0 or "B" in order0)
def testApplyActionGainRadical(self):
"""
Test the GroupBond.applyAction() method for a GAIN_RADICAL action.
"""
action = ["GAIN_RADICAL", "*1", 1]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a GAIN_RADICAL action.")
except ActionError:
pass
def testApplyActionLoseRadical(self):
"""
Test the GroupBond.applyAction() method for a LOSE_RADICAL action.
"""
action = ["LOSE_RADICAL", "*1", 1]
for order0 in self.orderList:
bond0 = GroupBond(None, None, order=order0)
bond = bond0.copy()
try:
bond.applyAction(action)
self.fail("GroupBond.applyAction() unexpectedly processed a LOSE_RADICAL action.")
except ActionError:
pass
def testEquivalent(self):
"""
Test the GroupBond.equivalent() method.
"""
for order1 in self.orderList:
for order2 in self.orderList:
#.........这里部分代码省略.........