/// <summary>
/// Remove an ElectronContainer from all AtomContainers
/// inside an IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <param name="electrons">The ElectronContainer to remove.</param>
public static void RemoveElectronContainer(IChemModel chemModel, IElectronContainer electrons)
{
var crystal = chemModel.Crystal;
if (crystal != null)
{
if (crystal.Contains(electrons))
{
crystal.Remove(electrons);
}
return;
}
var moleculeSet = chemModel.MoleculeSet;
if (moleculeSet != null)
{
MoleculeSetManipulator.RemoveElectronContainer(moleculeSet, electrons);
}
var reactionSet = chemModel.ReactionSet;
if (reactionSet != null)
{
ReactionSetManipulator.RemoveElectronContainer(reactionSet, electrons);
}
}
public void TestRemoveElectronContainer_IAtomContainerSet_IElectronContainer()
{
IChemObjectSet <IAtomContainer> ms = new ChemObjectSet <IAtomContainer>();
var mol = new AtomContainer();
mol.Atoms.Add(new Atom("O"));
mol.Atoms.Add(new Atom("O"));
mol.AddBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Double);
IBond bond = mol.Bonds[0];
ms.Add(mol);
IBond otherBond = new Bond(new Atom(), new Atom());
MoleculeSetManipulator.RemoveElectronContainer(ms, otherBond);
Assert.AreEqual(1, MoleculeSetManipulator.GetBondCount(ms));
MoleculeSetManipulator.RemoveElectronContainer(ms, bond);
Assert.AreEqual(0, MoleculeSetManipulator.GetBondCount(ms));
}
