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);
}