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