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));
}
public void TestRemoveAtomAndConnectedElectronContainers_IAtomContainerSet_IAtom()
{
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);
IAtom atom = mol.Atoms[0];
ms.Add(mol);
IAtom otherAtom = new Atom("O");
MoleculeSetManipulator.RemoveAtomAndConnectedElectronContainers(ms, otherAtom);
Assert.AreEqual(1, MoleculeSetManipulator.GetBondCount(ms));
Assert.AreEqual(2, MoleculeSetManipulator.GetAtomCount(ms));
MoleculeSetManipulator.RemoveAtomAndConnectedElectronContainers(ms, atom);
Assert.AreEqual(0, MoleculeSetManipulator.GetBondCount(ms));
Assert.AreEqual(1, MoleculeSetManipulator.GetAtomCount(ms));
}
/// <summary>
/// Get the total number of bonds inside an IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <returns>The number of Bond object inside.</returns>
public static int GetBondCount(IChemModel chemModel)
{
int count = 0;
var crystal = chemModel.Crystal;
if (crystal != null)
{
count += crystal.Bonds.Count;
}
var moleculeSet = chemModel.MoleculeSet;
if (moleculeSet != null)
{
count += MoleculeSetManipulator.GetBondCount(moleculeSet);
}
var reactionSet = chemModel.ReactionSet;
if (reactionSet != null)
{
count += ReactionSetManipulator.GetBondCount(reactionSet);
}
return(count);
}
/// <summary>
/// Get the total number of bonds inside an IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <returns>The number of Bond object inside.</returns>
public static int GetBondCount(IChemModel chemModel)
{
int count = 0;
ICrystal crystal = chemModel.Crystal;
if (crystal != null)
{
count += crystal.Bonds.Count;
}
IChemObjectSet <IAtomContainer> moleculeSet = chemModel.MoleculeSet;
if (moleculeSet != null)
{
count += MoleculeSetManipulator.GetBondCount(moleculeSet);
}
IReactionSet reactionSet = chemModel.ReactionSet;
if (reactionSet != null)
{
count += ReactionSetManipulator.GetBondCount(reactionSet);
}
return(count);
}
public void TestGetBondCount_IAtomContainerSet()
{
int count = MoleculeSetManipulator.GetBondCount(som);
Assert.AreEqual(1, count);
}
