public void TestGetAllChemObjects_IReactionSet()
{
var allObjects = ReactionSetManipulator.GetAllChemObjects(set);
// does not recurse beyond the IAtomContainer, so:
// set, reaction, 2xreactant, 1xproduct
Assert.AreEqual(5, allObjects.Count());
}
/// <summary>
/// Retrieve a List of all ChemObject objects within an IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <returns>A List of all ChemObjects inside.</returns>
public static List <IChemObject> GetAllChemObjects(IChemModel chemModel)
{
var list = new List <IChemObject>();
// list.Add(chemModel); // only add ChemObjects contained within
ICrystal crystal = chemModel.Crystal;
if (crystal != null)
{
list.Add(crystal);
}
var moleculeSet = chemModel.MoleculeSet;
if (moleculeSet != null)
{
list.Add(moleculeSet);
var current = MoleculeSetManipulator.GetAllChemObjects(moleculeSet);
foreach (var chemObject in current)
{
if (!list.Contains(chemObject))
{
list.Add(chemObject);
}
}
}
var reactionSet = chemModel.ReactionSet;
if (reactionSet != null)
{
list.Add(reactionSet);
var current = ReactionSetManipulator.GetAllChemObjects(reactionSet);
foreach (var chemObject in current)
{
if (!list.Contains(chemObject))
{
list.Add(chemObject);
}
}
}
return(list);
}
