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 GetAtomCount(IChemObjectSet <IAtomContainer> set) { return(AtomContainerSetManipulator.GetAtomCount(set)); }
public void TestGetAtomCount_IAtomContainerSet() { var count = AtomContainerSetManipulator.GetAtomCount(som); Assert.AreEqual(3, count); }