/// <summary>
/// This badly named methods tries to determine which AtomContainer in the
/// ChemModel is best suited to contain added Atom's and Bond's.
/// </summary>
public static IAtomContainer GetRelevantAtomContainer(IChemModel chemModel, IAtom atom)
{
IAtomContainer result = null;
if (chemModel.MoleculeSet != null)
{
var moleculeSet = chemModel.MoleculeSet;
result = MoleculeSetManipulator.GetRelevantAtomContainer(moleculeSet, atom);
if (result != null)
{
return(result);
}
}
if (chemModel.ReactionSet != null)
{
var reactionSet = chemModel.ReactionSet;
return(ReactionSetManipulator.GetRelevantAtomContainer(reactionSet, atom));
}
if (chemModel.Crystal != null && chemModel.Crystal.Contains(atom))
{
return(chemModel.Crystal);
}
if (chemModel.RingSet != null)
{
return(AtomContainerSetManipulator.GetRelevantAtomContainer(chemModel.RingSet, atom));
}
throw new ArgumentException("The provided atom is not part of this IChemModel.");
}
public void TestGetRelevantAtomContainer_IAtomContainerSet_IAtom()
{
var ac1 = AtomContainerSetManipulator.GetRelevantAtomContainer(som, atomInMol1);
Assert.AreEqual(mol1, ac1);
var ac2 = AtomContainerSetManipulator.GetRelevantAtomContainer(som, atomInMol2);
Assert.AreEqual(mol2, ac2);
}
public static IAtomContainer GetRelevantAtomContainer(IChemObjectSet <IAtomContainer> moleculeSet, IBond bond)
{
return(AtomContainerSetManipulator.GetRelevantAtomContainer(moleculeSet, bond));
}
public void TestGetRelevantAtomContainer_IAtomContainerSet_IBond()
{
var ac1 = AtomContainerSetManipulator.GetRelevantAtomContainer(som, bondInMol1);
Assert.AreEqual(mol1, ac1);
}
