本文整理汇总了Python中rmgpy.molecule.group.GroupBond.isTriple方法的典型用法代码示例。如果您正苦于以下问题：Python GroupBond.isTriple方法的具体用法？Python GroupBond.isTriple怎么用？Python GroupBond.isTriple使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类rmgpy.molecule.group.GroupBond的用法示例。
在下文中一共展示了GroupBond.isTriple方法的1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: TestGroupBond
# 需要导入模块: from rmgpy.molecule.group import GroupBond [as 别名]
# 或者: from rmgpy.molecule.group.GroupBond import isTriple [as 别名]
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 testIsSingle(self):
"""
test the Bond.isSingle() method
"""
self.bond.setOrderNum([1])
self.assertTrue(self.bond.isSingle())
#test interaction with wildcards
self.bond.setOrderNum([1, 2, 3 , 1.5])
self.assertFalse(self.bond.isSingle(wildcards = False))
self.assertTrue(self.bond.isSingle(wildcards = True))
def testIsDouble(self):
"""
test the Bond.isDouble() method
"""
self.bond.setOrderNum([2])
self.assertTrue(self.bond.isDouble())
#test interaction with wildcards
self.bond.setOrderNum([1, 2, 3 , 1.5])
self.assertFalse(self.bond.isDouble(wildcards = False))
self.assertTrue(self.bond.isDouble(wildcards = True))
def testIsTriple(self):
"""
test the Bond.isTriple() method
"""
self.bond.setOrderNum([3])
self.assertTrue(self.bond.isTriple())
#test interaction with wildcards
self.bond.setOrderNum([1, 2, 3 , 1.5])
self.assertFalse(self.bond.isTriple(wildcards = False))
self.assertTrue(self.bond.isTriple(wildcards = True))
def testIsBenzene(self):
"""
test the Bond.isBenzene() method
"""
self.bond.setOrderNum([1.5])
self.assertTrue(self.bond.isBenzene())
#test interaction with wildcards
self.bond.setOrderNum([1, 2, 3 , 1.5])
self.assertFalse(self.bond.isBenzene(wildcards = False))
self.assertTrue(self.bond.isBenzene(wildcards = True))
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.')
#.........这里部分代码省略.........