public void TestImplicitHydrogen()
{
var ligand1 = new ImplicitHydrogenLigand(molecule, new VisitedAtoms(), molecule.Atoms[1]);
var ligand2 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[3]);
var rule = new MassNumberRule();
Assert.AreEqual(-1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(1, rule.Compare(ligand2, ligand1));
}
public void TestCompareIdentity()
{
var ligand = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[0]);
var rule = new MassNumberRule();
Assert.AreEqual(0, rule.Compare(ligand, ligand));
}
public int Compare(ILigand ligand1, ILigand ligand2)
{
int atomicNumberComp = atomicNumberRule.Compare(ligand1, ligand2);
if (atomicNumberComp != 0)
{
return(atomicNumberComp);
}
int massNumberComp = massNumberRule.Compare(ligand1, ligand2);
if (massNumberComp != 0)
{
return(massNumberComp);
}
if (ligand1.LigandAtom.AtomicNumber.Equals(AtomicNumbers.H))
{
// both atoms are hydrogens
return(0);
}
return(massNumberComp);
}