Python cluster 예제들

예제 #1

    def test_cluster_with_reactions(self):
        """
        Test that isotope partitioning algorithm works with Reaction objects
        """

        eth = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
""")

        ethi = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 i13 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
""")

        meth = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""")

        rxn0 = Reaction(reactants=[ethi, ethi], products=[ethi, eth])
        rxn1 = Reaction(reactants=[eth, ethi], products=[eth, eth])
        rxn2 = Reaction(reactants=[ethi, meth], products=[meth, ethi])
        rxn3 = Reaction(reactants=[eth, meth], products=[eth, meth])
        rxn4 = Reaction(reactants=[meth], products=[meth])
        rxn5 = Reaction(reactants=[ethi], products=[eth])

        same_cluster_list = [rxn0, rxn1]

        clusters = cluster(same_cluster_list)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        same_cluster_list = [rxn2, rxn3]

        clusters = cluster(same_cluster_list)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        multi_cluster_list = [rxn0, rxn1, rxn2, rxn3, rxn4, rxn5]

        clusters = cluster(multi_cluster_list)
        self.assertEquals(len(clusters), 4)
        self.assertEquals(len(clusters[0]), 1)

예제 #2

파일: isotopesTest.py 프로젝트: ReactionMechanismGenerator/RMG-Py

    def testClusterWithSpecies(self):
        """
        Test that isotope partitioning algorithm work with Reaction Objects.
        """

        eth = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
        """
    )

        ethi = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 i13 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
        """
    )

        meth = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
        """
    )

        spcList = [eth, ethi]

        clusters = cluster(spcList)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        spcList = [meth, ethi]

        clusters = cluster(spcList)
        self.assertEquals(len(clusters), 2)
        self.assertEquals(len(clusters[0]), 1)

예제 #3

    def test_cluster_with_species(self):
        """
        Test that isotope partitioning algorithm work with Reaction Objects.
        """

        eth = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
""")

        ethi = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 i13 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
""")

        meth = Species().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""")

        spc_list = [eth, ethi]

        clusters = cluster(spc_list)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        spc_list = [meth, ethi]

        clusters = cluster(spc_list)
        self.assertEquals(len(clusters), 2)
        self.assertEquals(len(clusters[0]), 1)

예제 #4

파일: isotopesTest.py 프로젝트: ReactionMechanismGenerator/RMG-Py

    def testClusterWithReactions(self):
        """
        Test that isotope partitioning algorithm works with Reaction objects
        """

        eth = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
        """
    )

        ethi = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 i13 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
        """
    )

        meth = Species().fromAdjacencyList(
        """
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
        """
    )

        rxn0 = Reaction(reactants=[ethi,ethi], products=[ethi,eth])
        rxn1 = Reaction(reactants=[eth,ethi], products=[eth,eth])
        rxn2 = Reaction(reactants=[ethi,meth], products=[meth,ethi])
        rxn3 = Reaction(reactants=[eth,meth], products=[eth,meth])
        rxn4 = Reaction(reactants=[meth], products=[meth])
        rxn5 = Reaction(reactants=[ethi], products=[eth])

        sameClusterList = [rxn0,rxn1]

        clusters = cluster(sameClusterList)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        sameClusterList = [rxn2,rxn3]

        clusters = cluster(sameClusterList)
        self.assertEquals(len(clusters), 1)
        self.assertEquals(len(clusters[0]), 2)

        multiClusterList = [rxn0, rxn1, rxn2, rxn3, rxn4, rxn5]

        clusters = cluster(multiClusterList)
        self.assertEquals(len(clusters), 4)
        self.assertEquals(len(clusters[0]), 1)