public void GetVertexCount()
{
IAtomContainer ac = MakeAtomContainer("CCCC");
AtomRefinable refinable = new AtomRefinable(ac);
Assert.AreEqual(ac.Atoms.Count, refinable.GetVertexCount());
}
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 Cube2eneWithoutBonds()
{
AtomRefinable ar = Make(Cubene(), true);
EquitablePartitionRefiner refiner = new EquitablePartitionRefiner(ar);
Partition finer = refiner.Refine(Partition.Unit(8));
Partition expected = Partition.Unit(8);
Assert.AreEqual(expected, finer);
}
public void GetConnectivity()
{
string acpString = "C0C1C2C3 0:1(1),1:2(2),2:3(3)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomRefinable refinable = new AtomRefinable(ac);
Assert.AreEqual(1, refinable.GetConnectivity(0, 1));
Assert.AreEqual(2, refinable.GetConnectivity(1, 2));
Assert.AreEqual(3, refinable.GetConnectivity(2, 3));
}
public void NeighboursInBlockForMultipleBondsIgnoringBondOrders()
{
string acpString = "C0C1C2C3C4 0:1(1),0:2(2),0:3(1),1:4(1),2:4(1),3:4(2)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomRefinable refinable = new AtomRefinable(ac, false, true);
IInvariant invariant = refinable.NeighboursInBlock(Set(1, 2), 0);
Assert.IsTrue(invariant is IntegerInvariant);
Assert.AreEqual(new IntegerInvariant(2), invariant);
}
public void NeighboursInBlockForSingleBonds()
{
string acpString = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomRefinable refinable = new AtomRefinable(ac);
IInvariant invariant = refinable.NeighboursInBlock(Set(0, 2), 1);
Assert.IsTrue(invariant is IntegerInvariant);
Assert.AreEqual(new IntegerInvariant(2), invariant);
}
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 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);
}
