Пример #1
0
        public void GetVertexCount()
        {
            string        acpString     = "C0C1C2C3 0:1(1),1:2(1),2:3(1)";
            BondRefinable bondRefinable = Refinable(acpString);

            Assert.AreEqual(3, bondRefinable.GetVertexCount());
        }
Пример #2
0
        public void GetBondPartitionTest()
        {
            string         acpString     = "C0C1C2C3O4 0:1(2),0:4(1),1:2(1),2:3(2),3:4(1)";
            IAtomContainer ac            = AtomContainerPrinter.FromString(acpString, builder);
            BondRefinable  refinable     = new BondRefinable(ac);
            Partition      bondPartition = refinable.GetInitialPartition();
            Partition      expected      = Partition.FromString("0,3|1,4|2");

            Assert.AreEqual(expected, bondPartition);
        }
Пример #3
0
        public void GetConnectivity()
        {
            string        acpString     = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)";
            BondRefinable bondRefinable = Refinable(acpString);

            Assert.AreEqual(1, bondRefinable.GetConnectivity(0, 1));
            Assert.AreEqual(1, bondRefinable.GetConnectivity(0, 2));
            Assert.AreEqual(1, bondRefinable.GetConnectivity(1, 3));
            Assert.AreEqual(1, bondRefinable.GetConnectivity(2, 3));
        }
Пример #4
0
        public void NeighboursInBlock()
        {
            string        acpString     = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)";
            BondRefinable bondRefinable = Refinable(acpString);
            ISet <int>    block         = new HashSet <int>();

            block.Add(1);
            block.Add(3);
            Assert.AreEqual(new IntegerInvariant(1), bondRefinable.NeighboursInBlock(block, 0));
            Assert.AreEqual(new IntegerInvariant(1), bondRefinable.NeighboursInBlock(block, 2));
        }