/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IBond && second is IBond))
{
return(null);
}
IBond firstB = (IBond)first;
IBond secondB = (IBond)second;
IDifferenceList totalDiff = new ChemObjectDifference("BondDiff");
totalDiff.AddChild(BondOrderDifference.Construct("order", firstB.Order, secondB.Order));
totalDiff.AddChild(IntegerDifference.Construct("atomCount", firstB.Atoms.Count, secondB.Atoms.Count));
if (firstB.Atoms.Count == secondB.Atoms.Count)
{
totalDiff.AddChild(AtomDiff.Difference(firstB.Begin, secondB.Begin));
totalDiff.AddChild(AtomDiff.Difference(firstB.End, secondB.End));
for (int i = 2; i < firstB.Atoms.Count; i++)
{
totalDiff.AddChild(AtomDiff.Difference(firstB.Atoms[i], secondB.Atoms[i]));
}
}
totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
public void TestCalculate_NoModifications()
{
var atom = Water.Atoms[1];
var clone = (IAtom)Water.Atoms[1].Clone();
Descriptor.Calculate(atom);
var diff = AtomDiff.Diff(clone, atom);
Assert.AreEqual(0, diff.Length, $"The descriptor must not change the passed atom in any respect, but found this diff: {diff}");
}
public void TestIElement_Symbol()
{
IAtomContainer mol = builder.NewAtomContainer();
IAtom atom = builder.NewAtom("C");
atom.Id = "a1";
mol.Atoms.Add(atom);
IAtomContainer copy = CMLRoundTripTool.RoundTripMolecule(convertor, mol);
string difference = AtomDiff.Diff(atom, copy.Atoms[0]);
Assert.AreEqual(0, difference.Length, "Found non-zero diff: " + difference);
}
public override void TestClone()
{
IAtom atom = (IAtom)NewChemObject();
object clone = atom.Clone();
Assert.IsTrue(clone is IAtom);
// test that everything has been cloned properly
string diff = AtomDiff.Diff(atom, (IAtom)clone);
Assert.IsNotNull(diff);
Assert.AreEqual(0, diff.Length);
}
public void TestIAtom_FractionalPoint3d()
{
IAtomContainer mol = builder.NewAtomContainer();
IAtom atom = builder.NewAtom("C");
atom.Id = "a1";
atom.FractionalPoint3D = new Vector3(1, 2, 3);
mol.Atoms.Add(atom);
IAtomContainer copy = CMLRoundTripTool.RoundTripMolecule(convertor, mol);
string difference = AtomDiff.Diff(atom, copy.Atoms[0]);
Assert.AreEqual(0, difference.Length, "Found non-zero diff: " + difference);
}
