public static IEnumerable <string> GetAllIDs(IChemModel chemModel)
{
if (chemModel.Id != null)
{
yield return(chemModel.Id);
}
var crystal = chemModel.Crystal;
if (crystal != null)
{
foreach (var e in AtomContainerManipulator.GetAllIDs(crystal))
{
yield return(e);
}
}
var moleculeSet = chemModel.MoleculeSet;
if (moleculeSet != null)
{
foreach (var e in MoleculeSetManipulator.GetAllIDs(moleculeSet))
{
yield return(e);
}
}
var reactionSet = chemModel.ReactionSet;
if (reactionSet != null)
{
foreach (var e in ReactionSetManipulator.GetAllIDs(reactionSet))
{
yield return(e);
}
}
yield break;
}
public void TestGetAllIDs_IReactionSet()
{
IReactionSet set = builder.NewReactionSet();
IReaction reaction1 = builder.NewReaction();
set.Add(reaction1);
reaction1.Id = "r1";
IAtomContainer water = new AtomContainer {
Id = "m1"
};
Atom oxygen = new Atom("O")
{
Id = "a1"
};
water.Atoms.Add(oxygen);
reaction1.Reactants.Add(water);
reaction1.Products.Add(water);
IReaction reaction2 = builder.NewReaction();
reaction2.Id = "r2";
set.Add(reaction2);
var ids = ReactionSetManipulator.GetAllIDs(set);
Assert.IsNotNull(ids);
Assert.AreEqual(6, ids.Count());
}
