public void TestRemoveElectronContainer_IAtomContainerSet_IElectronContainer()
{
var ms = builder.NewChemObjectSet <IAtomContainer>();
var mol = builder.NewAtomContainer();
mol.Atoms.Add(builder.NewAtom("O"));
mol.Atoms.Add(builder.NewAtom("O"));
mol.AddBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Double);
var bond = mol.Bonds[0];
ms.Add(mol);
var otherBond = builder.NewBond(builder.NewAtom(), builder.NewAtom());
AtomContainerSetManipulator.RemoveElectronContainer(ms, otherBond);
Assert.AreEqual(1, AtomContainerSetManipulator.GetBondCount(ms));
AtomContainerSetManipulator.RemoveElectronContainer(ms, bond);
Assert.AreEqual(0, AtomContainerSetManipulator.GetBondCount(ms));
}
public void TestRemoveAtomAndConnectedElectronContainers_IAtomContainerSet_IAtom()
{
var ms = builder.NewChemObjectSet <IAtomContainer>();
var mol = builder.NewAtomContainer();
mol.Atoms.Add(builder.NewAtom("O"));
mol.Atoms.Add(builder.NewAtom("O"));
mol.AddBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Double);
var atom = mol.Atoms[0];
ms.Add(mol);
var otherAtom = builder.NewAtom("O");
AtomContainerSetManipulator.RemoveAtomAndConnectedElectronContainers(ms, otherAtom);
Assert.AreEqual(1, AtomContainerSetManipulator.GetBondCount(ms));
Assert.AreEqual(2, AtomContainerSetManipulator.GetAtomCount(ms));
AtomContainerSetManipulator.RemoveAtomAndConnectedElectronContainers(ms, atom);
Assert.AreEqual(0, AtomContainerSetManipulator.GetBondCount(ms));
Assert.AreEqual(1, AtomContainerSetManipulator.GetAtomCount(ms));
}
public static int GetBondCount(IChemObjectSet <IAtomContainer> set)
{
return(AtomContainerSetManipulator.GetBondCount(set));
}
public void TestGetBondCount_IAtomContainerSet()
{
var count = AtomContainerSetManipulator.GetBondCount(som);
Assert.AreEqual(1, count);
}
