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Python GroupBond.isTriple方法代碼示例

本文整理匯總了Python中rmgpy.molecule.group.GroupBond.isTriple方法的典型用法代碼示例。如果您正苦於以下問題:Python GroupBond.isTriple方法的具體用法?Python GroupBond.isTriple怎麽用?Python GroupBond.isTriple使用的例子?那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在rmgpy.molecule.group.GroupBond的用法示例。


在下文中一共展示了GroupBond.isTriple方法的1個代碼示例,這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚,您的評價將有助於係統推薦出更棒的Python代碼示例。

示例1: TestGroupBond

# 需要導入模塊: from rmgpy.molecule.group import GroupBond [as 別名]
# 或者: from rmgpy.molecule.group.GroupBond import isTriple [as 別名]
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.')
#.........這裏部分代碼省略.........
開發者ID:connie,項目名稱:RMG-Py,代碼行數:103,代碼來源:groupTest.py


注:本文中的rmgpy.molecule.group.GroupBond.isTriple方法示例由純淨天空整理自Github/MSDocs等開源代碼及文檔管理平台,相關代碼片段篩選自各路編程大神貢獻的開源項目,源碼版權歸原作者所有,傳播和使用請參考對應項目的License;未經允許,請勿轉載。