public void NonCumulatedAtomThrowsException()
{
var ac = new AtomContainer();
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.AddBond(ac.Atoms[0], ac.Atoms[1], BondOrder.Single);
ac.AddBond(ac.Atoms[1], ac.Atoms[2], BondOrder.Single);
ExtendedTetrahedral.FindTerminalAtoms(ac, ac.Atoms[0]);
}
public void TerminalAtomsAreFoundUnordered()
{
var ac = new AtomContainer();
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.AddBond(ac.Atoms[0], ac.Atoms[1], BondOrder.Double);
ac.AddBond(ac.Atoms[1], ac.Atoms[2], BondOrder.Double);
IAtom[] terminals = ExtendedTetrahedral.FindTerminalAtoms(ac, ac.Atoms[1]);
// note order may change
Assert.AreEqual(ac.Atoms[0], terminals[0]);
Assert.AreEqual(ac.Atoms[2], terminals[1]);
}
public void TerminalAtomsAreFoundOrdered()
{
var ac = new AtomContainer();
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("C"));
ac.AddBond(ac.Atoms[0], ac.Atoms[1], BondOrder.Single);
ac.AddBond(ac.Atoms[1], ac.Atoms[2], BondOrder.Double);
ac.AddBond(ac.Atoms[2], ac.Atoms[3], BondOrder.Double);
ac.AddBond(ac.Atoms[3], ac.Atoms[4], BondOrder.Single);
ExtendedTetrahedral element = new ExtendedTetrahedral(ac.Atoms[2], new IAtom[] { ac.Atoms[4], ac.Atoms[3],
ac.Atoms[1], ac.Atoms[0] }, TetrahedralStereo.Clockwise);
IAtom[] terminals = element.FindTerminalAtoms(ac);
Assert.AreEqual(ac.Atoms[3], terminals[0]);
Assert.AreEqual(ac.Atoms[1], terminals[1]);
}