public void TestCompare_Null_Null()
{
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
// Assert.assert correct comparison
Assert.AreEqual(0, comparator.Compare(null, null), "null <-> null");
}
public void TestCompare_IAtomContainer_Null()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IRing cycloPentane = builder.NewRing(5, "C");
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
// Assert.assert correct comparison
Assert.AreEqual(-1, comparator.Compare(cycloPentane, null), "cycloPentane <-> null");
}
public void TestCompare_RingSize()
{
// Create some IAtomContainers
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IRing cycloPentane = builder.NewRing(5, "C");
IRing cycloHexane = builder.NewRing(6, "C");
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
Assert.AreEqual(-1, comparator.Compare(cycloPentane, cycloHexane), "cycloPentane <-> cycloHexane");
Assert.AreEqual(0, comparator.Compare(cycloPentane, cycloPentane), "cycloPentane <-> cycloPentane");
Assert.AreEqual(1, comparator.Compare(cycloHexane, cycloPentane), "cycloHexane <-> cycloPentane");
}
public void TestCompare_Ring_NonRing2()
{
// Create some IAtomContainers
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtomContainer hexaneNitrogen = builder.NewRing(6, "N");
hexaneNitrogen.Bonds.RemoveAt(0);
IRing cycloHexaneNitrogen = builder.NewRing(6, "N");
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
Assert.AreEqual(-1, comparator.Compare(hexaneNitrogen, cycloHexaneNitrogen), "hexaneNitrogen <-> cycloHexaneNitrogen");
Assert.AreEqual(0, comparator.Compare(hexaneNitrogen, hexaneNitrogen), "hexaneNitrogen <-> hexaneNitrogen");
Assert.AreEqual(1, comparator.Compare(cycloHexaneNitrogen, hexaneNitrogen), "cycloHexaneNitrogen <-> hexaneNitrogen");
}
public void TestCompare_Atom_PseudoAtom()
{
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
IAtomContainer atomContainer1 = new AtomContainer();
atomContainer1.Atoms.Add(new Atom("C"));
IAtomContainer atomContainer2 = new AtomContainer();
atomContainer2.Atoms.Add(new PseudoAtom("*"));
Assert.AreEqual(1,
comparator.Compare(atomContainer1, atomContainer2),
atomContainer1 + " <-> " + atomContainer2);
}
public void TestCompare_BondOrder()
{
// Create some IAtomContainers
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IRing cycloHexaneNitrogen = builder.NewRing(6, "N");
IRing cycloHexeneNitrogen = builder.NewRing(6, "N");
cycloHexeneNitrogen.Bonds[0].Order = BondOrder.Double;
// Instantiate the comparator
IComparer <IAtomContainer> comparator = new AtomContainerComparator <IAtomContainer>();
Assert.AreEqual(-1,
comparator.Compare(cycloHexaneNitrogen, cycloHexeneNitrogen), "cycloHexaneNitrogen <-> cycloHexeneNitrogen");
Assert.AreEqual(0,
comparator.Compare(cycloHexaneNitrogen, cycloHexaneNitrogen), "cycloHexaneNitrogen <-> cycloHexaneNitrogen");
Assert.AreEqual(0,
comparator.Compare(cycloHexeneNitrogen, cycloHexeneNitrogen), "cycloHexeneNitrogen <-> cycloHexeneNitrogen");
Assert.AreEqual(1,
comparator.Compare(cycloHexeneNitrogen, cycloHexaneNitrogen), "cycloHexeneNitrogen <-> cycloHexaneNitrogen");
}
