/// <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()
{
IAtomContainer ac1 = MoleculeSetManipulator.GetRelevantAtomContainer(som, atomInMol1);
Assert.AreEqual(mol1, ac1);
IAtomContainer ac2 = MoleculeSetManipulator.GetRelevantAtomContainer(som, atomInMol2);
Assert.AreEqual(mol2, ac2);
}
public static IAtomContainer GetRelevantAtomContainer(IReaction reaction, IBond bond)
{
var result = MoleculeSetManipulator.GetRelevantAtomContainer(reaction.Reactants, bond);
if (result != null)
{
return(result);
}
return(MoleculeSetManipulator.GetRelevantAtomContainer(reaction.Products, bond));
}
/// <summary>
/// Retrieves the first IAtomContainer containing a given IBond from an
/// IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <param name="bond">The IBond object to search.</param>
/// <returns>The IAtomContainer object found, null if none is found.</returns>
public static IAtomContainer GetRelevantAtomContainer(IChemModel chemModel, IBond bond)
{
IAtomContainer result = null;
if (chemModel.MoleculeSet != null)
{
var moleculeSet = chemModel.MoleculeSet;
result = MoleculeSetManipulator.GetRelevantAtomContainer(moleculeSet, bond);
if (result != null)
{
return(result);
}
}
if (chemModel.ReactionSet != null)
{
var reactionSet = chemModel.ReactionSet;
return(ReactionSetManipulator.GetRelevantAtomContainer(reactionSet, bond));
}
// This should never happen.
return(null);
}
public void TestGetRelevantAtomContainer_IAtomContainerSet_IBond()
{
IAtomContainer ac1 = MoleculeSetManipulator.GetRelevantAtomContainer(som, bondInMol1);
Assert.AreEqual(mol1, ac1);
}
