Python Graph.sortVertices方法代碼示例

本文整理匯總了Python中rmgpy.molecule.graph.Graph.sortVertices方法的典型用法代碼示例。如果您正苦於以下問題：Python Graph.sortVertices方法的具體用法？Python Graph.sortVertices怎麽用？Python Graph.sortVertices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類rmgpy.molecule.graph.Graph的用法示例。

在下文中一共展示了Graph.sortVertices方法的3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: TestGraph

# 需要導入模塊: from rmgpy.molecule.graph import Graph [as 別名]
# 或者: from rmgpy.molecule.graph.Graph import sortVertices [as 別名]

#.........這裏部分代碼省略.........
                self.assertTrue(vertex2 in graph.vertices)
        for vertex2 in vertices2:
            self.assertTrue(vertex2 in graph.vertices)
            for vertex1 in vertex2.edges:
                self.assertTrue(vertex1 in vertex2.edges)

    def test_resetConnectivityValues(self):
        """
        Test the Graph.resetConnectivityValues() method.
        """
        self.graph.resetConnectivityValues()
        for vertex in self.graph.vertices:
            self.assertEqual(vertex.connectivity, -1)
            self.assertEqual(vertex.sortingLabel, -1)

    def test_updateConnectivityValues(self):
        """
        Test the Graph.updateConnectivityValues() method.
        """
        self.graph.updateConnectivityValues()
        self.assertEqual(self.graph.vertices[0].connectivity, 10)
        self.assertEqual(self.graph.vertices[0].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[1].connectivity, 19)
        self.assertEqual(self.graph.vertices[1].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[2].connectivity, 23)
        self.assertEqual(self.graph.vertices[2].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[3].connectivity, 23)
        self.assertEqual(self.graph.vertices[3].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[4].connectivity, 19)
        self.assertEqual(self.graph.vertices[4].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[5].connectivity, 10)
        self.assertEqual(self.graph.vertices[5].sortingLabel, -1)

    def test_sortVertices(self):
        """
        Test the Graph.sortVertices() method.
        """
        self.graph.updateConnectivityValues()
        self.graph.sortVertices()
        for vertex1, vertex2 in zip(self.graph.vertices[:-1], self.graph.vertices[1:]):
            self.assertTrue(vertex1.sortingLabel < vertex2.sortingLabel)
            self.assertTrue(vertex1.connectivity >= vertex2.connectivity)

    def test_vertex_connectivity_values(self):
        """
        Tests the vertex connectivity values as introduced by Morgan (1965).
        
        Graph:     Expected (and tested) values:
        
        0-1-2-3-4            1-3-2-2-1   3-4-5-3-2    4-11-7-7-3
        |                    |           |             |
        5                    1           3             4
        
                                # = 3     # = 4         # = 4
                                         *selected*
        """
        vertices = [Vertex() for i in range(6)]
        edges = [
            Edge(vertices[0], vertices[1]),
            Edge(vertices[1], vertices[2]),
            Edge(vertices[2], vertices[3]),
            Edge(vertices[3], vertices[4]),
            Edge(vertices[1], vertices[5]),
        ]

        graph = Graph()

開發者ID:QuinlanofCork，項目名稱:RMG-Py，代碼行數:70，代碼來源:graphTest.py

示例2: TestGraph

# 需要導入模塊: from rmgpy.molecule.graph import Graph [as 別名]
# 或者: from rmgpy.molecule.graph.Graph import sortVertices [as 別名]

#.........這裏部分代碼省略.........
            self.assertEqual(vertex.connectivity3, -1)
            self.assertEqual(vertex.sortingLabel, -1)
    
    def test_updateConnectivityValues(self):
        """
        Test the Graph.updateConnectivityValues() method.
        """
        self.graph.updateConnectivityValues()
        self.assertEqual(self.graph.vertices[0].connectivity1, 1)
        self.assertEqual(self.graph.vertices[0].connectivity2, 2)
        self.assertEqual(self.graph.vertices[0].connectivity3, 3)
        self.assertEqual(self.graph.vertices[0].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[1].connectivity1, 2)
        self.assertEqual(self.graph.vertices[1].connectivity2, 3)
        self.assertEqual(self.graph.vertices[1].connectivity3, 6)
        self.assertEqual(self.graph.vertices[1].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[2].connectivity1, 2)
        self.assertEqual(self.graph.vertices[2].connectivity2, 4)
        self.assertEqual(self.graph.vertices[2].connectivity3, 7)
        self.assertEqual(self.graph.vertices[2].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[3].connectivity1, 2)
        self.assertEqual(self.graph.vertices[3].connectivity2, 4)
        self.assertEqual(self.graph.vertices[3].connectivity3, 7)
        self.assertEqual(self.graph.vertices[3].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[4].connectivity1, 2)
        self.assertEqual(self.graph.vertices[4].connectivity2, 3)
        self.assertEqual(self.graph.vertices[4].connectivity3, 6)
        self.assertEqual(self.graph.vertices[4].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[5].connectivity1, 1)
        self.assertEqual(self.graph.vertices[5].connectivity2, 2)
        self.assertEqual(self.graph.vertices[5].connectivity3, 3)
        self.assertEqual(self.graph.vertices[5].sortingLabel, -1)
    
    def test_sortVertices(self):
        """
        Test the Graph.sortVertices() method.
        """
        self.graph.updateConnectivityValues()
        self.graph.sortVertices()
        for vertex1, vertex2 in zip(self.graph.vertices[:-1], self.graph.vertices[1:]):
            self.assertTrue(vertex1.sortingLabel < vertex2.sortingLabel)
            self.assertTrue(vertex1.connectivity3 >= vertex2.connectivity3)
            self.assertTrue(vertex1.connectivity2 >= vertex2.connectivity2)
            self.assertTrue(vertex1.connectivity1 >= vertex2.connectivity1)
    
    def test_vertex_connectivity_values(self):
        """
        Tests the vertex connectivity values as introduced by Morgan (1965).
        
        First CV1 is the number of neighbours
        CV2 is the sum of neighbouring CV1 values
        CV3 is the sum of neighbouring CV2 values
        
        Graph:     Expected (and tested) values:
        
        0-1-2-3-4            1-3-2-2-1   3-4-5-3-2    4-11-7-7-3
        |                    |           |             |
        5                    1           3             4
        
        """
        vertices = [Vertex() for i in range(6)]
        edges = [
            Edge(vertices[0], vertices[1]),
            Edge(vertices[1], vertices[2]),
            Edge(vertices[2], vertices[3]),
            Edge(vertices[3], vertices[4]),

開發者ID:connie，項目名稱:RMG-Py，代碼行數:70，代碼來源:graphTest.py

示例3: TestGraph

# 需要導入模塊: from rmgpy.molecule.graph import Graph [as 別名]
# 或者: from rmgpy.molecule.graph.Graph import sortVertices [as 別名]

#.........這裏部分代碼省略.........
            self.assertEqual(vertex.connectivity3, -1)
            self.assertEqual(vertex.sortingLabel, -1)
    
    def test_updateConnectivityValues(self):
        """
        Test the Graph.updateConnectivityValues() method.
        """
        self.graph.updateConnectivityValues()
        self.assertEqual(self.graph.vertices[0].connectivity1, 1)
        self.assertEqual(self.graph.vertices[0].connectivity2, 2)
        self.assertEqual(self.graph.vertices[0].connectivity3, 3)
        self.assertEqual(self.graph.vertices[0].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[1].connectivity1, 2)
        self.assertEqual(self.graph.vertices[1].connectivity2, 3)
        self.assertEqual(self.graph.vertices[1].connectivity3, 6)
        self.assertEqual(self.graph.vertices[1].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[2].connectivity1, 2)
        self.assertEqual(self.graph.vertices[2].connectivity2, 4)
        self.assertEqual(self.graph.vertices[2].connectivity3, 7)
        self.assertEqual(self.graph.vertices[2].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[3].connectivity1, 2)
        self.assertEqual(self.graph.vertices[3].connectivity2, 4)
        self.assertEqual(self.graph.vertices[3].connectivity3, 7)
        self.assertEqual(self.graph.vertices[3].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[4].connectivity1, 2)
        self.assertEqual(self.graph.vertices[4].connectivity2, 3)
        self.assertEqual(self.graph.vertices[4].connectivity3, 6)
        self.assertEqual(self.graph.vertices[4].sortingLabel, -1)
        self.assertEqual(self.graph.vertices[5].connectivity1, 1)
        self.assertEqual(self.graph.vertices[5].connectivity2, 2)
        self.assertEqual(self.graph.vertices[5].connectivity3, 3)
        self.assertEqual(self.graph.vertices[5].sortingLabel, -1)
    
    def test_sortVertices(self):
        """
        Test the Graph.sortVertices() method.
        """
        self.graph.updateConnectivityValues()
        self.graph.sortVertices()
        for vertex1, vertex2 in zip(self.graph.vertices[:-1], self.graph.vertices[1:]):
            self.assertTrue(vertex1.sortingLabel < vertex2.sortingLabel)
            self.assertTrue(vertex1.connectivity3 >= vertex2.connectivity3)
            self.assertTrue(vertex1.connectivity2 >= vertex2.connectivity2)
            self.assertTrue(vertex1.connectivity1 >= vertex2.connectivity1)
    
    def test_vertex_connectivity_values(self):
        """
        Tests the vertex connectivity values as introduced by Morgan (1965).
        
        First CV1 is the number of neighbours
        CV2 is the sum of neighbouring CV1 values
        CV3 is the sum of neighbouring CV2 values
        
        Graph:     Expected (and tested) values:
        
        0-1-2-3-4            1-3-2-2-1   3-4-5-3-2    4-11-7-7-3
        |                    |           |             |
        5                    1           3             4
        
        """
        vertices = [Vertex() for i in range(6)]
        edges = [
            Edge(vertices[0], vertices[1]),
            Edge(vertices[1], vertices[2]),
            Edge(vertices[2], vertices[3]),
            Edge(vertices[3], vertices[4]),

開發者ID:ReactionMechanismGenerator，項目名稱:RMG-Py，代碼行數:70，代碼來源:graphTest.py

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