public virtual void TestPropagation()
{
ChemFile cf = new ChemFile();
ChemSequence cs = new ChemSequence();
ChemModel cm = new ChemModel();
IChemObjectSet <IAtomContainer> som = new ChemObjectSet <IAtomContainer>();
var mol = new AtomContainer();
Atom a1 = new Atom("C");
Atom a2 = new Atom("C");
Bond b1 = new Bond(a1, a2);
mol.Atoms.Add(a1);
mol.Atoms.Add(a2);
mol.Bonds.Add(b1);
som.Add(mol);
cm.MoleculeSet = som;
cs.Add(cm);
cf.Add(cs);
TestListener ts = new TestListener();
cf.Listeners.Add(ts);
a2.Symbol = "N";
Assert.IsInstanceOfType(ts.ChangedObject, typeof(Atom));
Assert.AreEqual("N", ((Atom)ts.ChangedObject).Symbol);
}
public override ICDKObject Clone(CDKObjectMap map)
{
ChemModel clone = (ChemModel)base.Clone(map);
clone.setOfMolecules = (IChemObjectSet <IAtomContainer>)setOfMolecules?.Clone(map);
clone.setOfReactions = (IReactionSet)setOfReactions?.Clone(map);
clone.ringSet = (IRingSet)ringSet?.Clone(map);
clone.crystal = (ICrystal)crystal?.Clone(map);
return(clone);
}
public virtual void TestChemModel()
{
IChemModel chemModel = new ChemModel();
Assert.IsNotNull(chemModel);
Assert.IsTrue(chemModel.IsEmpty());
IAtom atom = new Atom("N");
IRing mol = new Ring(); // NCDK does not allow to add AtomContainer to RingSet
IChemObjectSet <IAtomContainer> mset = new ChemObjectSet <IAtomContainer>();
mol.Atoms.Add(atom);
mset.Add(mol);
chemModel.MoleculeSet = mset;
Assert.IsFalse(chemModel.IsEmpty());
mol.Atoms.Remove(atom);
Assert.IsFalse(chemModel.IsEmpty());
chemModel.MoleculeSet = null;
Assert.IsTrue(chemModel.IsEmpty());
IChemModel model1 = new ChemModel();
mol.Atoms.Add(atom);
IReaction react = new Reaction();
react.Reactants.Add(mol);
IReactionSet rset = new ReactionSet {
react
};
model1.ReactionSet = rset;
Assert.IsFalse(model1.IsEmpty());
mol.Atoms.Remove(atom);
Assert.IsFalse(model1.IsEmpty());
model1.ReactionSet = null;
Assert.IsTrue(model1.IsEmpty());
IChemModel model2 = new ChemModel();
mol.Atoms.Add(atom);
IRingSet ringset = new RingSet();
ringset.AddRange(mset.Cast <IRing>()); // NCDK does not allow to add AtomContainer to RingSet directly
model2.RingSet = ringset;
Assert.IsFalse(model2.IsEmpty());
mol.Atoms.Remove(atom);
Assert.IsFalse(model2.IsEmpty());
model2.RingSet = null;
Assert.IsTrue(model2.IsEmpty());
IChemModel model3 = new ChemModel();
mol.Atoms.Add(atom);
ICrystal cry = new Crystal(mol);
model3.Crystal = cry;
Assert.IsFalse(model3.IsEmpty());
mol.Atoms.Remove(atom);
Assert.IsFalse(model3.IsEmpty());
model3.Crystal = null;
Assert.IsTrue(model3.IsEmpty());
}