public void TestGetAllMolecules_IReactionSet()
{
IReactionSet reactionSet = builder.NewReactionSet();
reactionSet.Add(builder.NewReaction()); // 1
reactionSet.Add(builder.NewReaction()); // 2
Assert.AreEqual(0, ReactionSetManipulator.GetAllMolecules(reactionSet).Count);
}
/// <summary>
/// Returns all the AtomContainer's of a ChemModel.
/// </summary>
public static IEnumerable <IAtomContainer> GetAllAtomContainers(IChemModel chemModel)
{
var moleculeSet = chemModel.Builder.NewAtomContainerSet();
if (chemModel.MoleculeSet != null)
{
moleculeSet.AddRange(chemModel.MoleculeSet);
}
if (chemModel.ReactionSet != null)
{
moleculeSet.AddRange(ReactionSetManipulator.GetAllMolecules(chemModel.ReactionSet));
}
return(MoleculeSetManipulator.GetAllAtomContainers(moleculeSet));
}
public void TestGetAllMolecules_IReactionSet2()
{
IReactionSet reactionSet = builder.NewReactionSet();
IReaction reaction1 = builder.NewReaction();
IAtomContainer molecule = builder.NewAtomContainer();
reaction1.Products.Add(molecule);
reaction1.Reactants.Add(builder.NewAtomContainer());
reactionSet.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction2.Products.Add(builder.NewAtomContainer());
reaction2.Reactants.Add(molecule);
reactionSet.Add(reaction2);
Assert.AreEqual(3, ReactionSetManipulator.GetAllMolecules(reactionSet).Count);
}