本文整理汇总了Python中rmgpy.molecule.group.GroupBond.setOrderNum方法的典型用法代码示例。如果您正苦于以下问题：Python GroupBond.setOrderNum方法的具体用法？Python GroupBond.setOrderNum怎么用？Python GroupBond.setOrderNum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.setOrderNum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 setOrderNum [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 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.........