public void FromStringTest2()
{
Partition p = Partition.FromString("[0|1,2,3]");
Assert.AreEqual(2, p.Count);
Assert.AreEqual(4, p.NumberOfElements());
}
public void Cube2eneWithBonds()
{
AtomRefinable ar = Make(Cubene(), false);
EquitablePartitionRefiner refiner = new EquitablePartitionRefiner(ar);
Partition finer = refiner.Refine(Partition.Unit(8));
Partition expected = Partition.FromString("0,2,5,7|1,3,4,6");
Assert.AreEqual(expected, finer);
}
public void RefineTest()
{
EquitablePartitionRefiner refiner = new EquitablePartitionRefiner(MakeExampleTable());
Partition coarser = Partition.FromString("[0|1,2,3]");
Partition finer = refiner.Refine(coarser);
Partition expected = Partition.FromString("[0|1,2|3]");
Assert.AreEqual(expected, finer);
}
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);
}
public void GetAutomorphismGroup_StartingPartitionTest()
{
Partition partition = Partition.FromString("0,1|2,3");
string acpString = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
PermutationGroup autG = refiner.GetAutomorphismGroup(ac, partition);
Assert.AreEqual(2, autG.Order());
}
public void DisorderedElementPartitionTest()
{
IAtomContainer ac = MakeAtomContainer("NNNNCCCCOOOO");
Partition expected = Partition.FromString("4,5,6,7|0,1,2,3|8,9,10,11");
AtomRefinable refinable = new AtomRefinable(ac);
Partition elPartition = refinable.GetInitialPartition();
Assert.AreEqual(expected, elPartition);
}
public void OddEvenElementPartitionTest()
{
IAtomContainer ac = MakeAtomContainer("CNCNCN");
Partition expected = Partition.FromString("0,2,4|1,3,5");
AtomRefinable refinable = new AtomRefinable(ac);
Partition elPartition = refinable.GetInitialPartition();
Assert.AreEqual(expected, elPartition);
}
public void GetAutomorphismPartitionTest()
{
string acpString = "C0C1C2C3C4C5C6C7C8C9 0:1(2),1:2(1),2:3(2),3:4(1),"
+ "4:5(2),5:6(1),6:7(2),7:8(1),8:9(2),5:9(1),0:9(1)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
Partition autP = refiner.GetAutomorphismPartition(ac);
Partition expected = Partition.FromString("0|1|2|3|4|5|6|7|8|9");
Assert.AreEqual(expected, autP);
}
public void GetElementPartitionTest()
{
string acpString = "C0N1C2P3C4N5";
Partition expected = Partition.FromString("0,2,4|1,5|3");
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomRefinable refinable = new AtomRefinable(ac);
Partition elPartition = refinable.GetInitialPartition();
Assert.AreEqual(expected, elPartition);
}
public void GetAutomorphismPartitionTest()
{
int n = 3;
Graph g = new Graph(n)
{
connectionTable = new int[][] { new[] { 0, 1, 1 }, new[] { 1, 0, 0 }, new[] { 1, 0, 0 } }
};
PermutationGroup group = new PermutationGroup(n);
MockRefiner refiner = new MockRefiner(g);
Setup(refiner, group, g);
refiner.Refine(Partition.Unit(n));
Partition autPartition = refiner.GetAutomorphismPartition();
Partition expected = Partition.FromString("0|1,2");
Assert.AreEqual(expected, autPartition);
}
public void TestBiphenyl()
{
IAtomContainer mol = TestMoleculeFactory.MakeBiphenyl();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
Aromaticity.CDKLegacy.Apply(mol);
Assert.IsNotNull(mol, "Created molecule was null");
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
refiner.Refine(mol);
Partition autP = refiner.GetAutomorphismPartition();
Assert.AreEqual(4, autP.Count, "Wrong number of equivalent classes");
Partition expected = Partition.FromString("0,6|1,5,7,11|2,4,8,10|3,9");
Assert.AreEqual(expected, autP, "Wrong class assignment");
}