public static int getBondCount(IAtomContainerSet set) { return AtomContainerSetManipulator.getBondCount(set); }
@Test public void testGetBondCount_IAtomContainerSet() { int count = AtomContainerSetManipulator.getBondCount(som); Assert.assertEquals(1, count); }
@Test public void testRemoveElectronContainer_IAtomContainerSet_IElectronContainer() { IAtomContainerSet ms = new AtomContainerSet(); IAtomContainer mol = new AtomContainer(); mol.addAtom(new Atom("O")); mol.addAtom(new Atom("O")); mol.addBond(0, 1, IBond.Order.DOUBLE); IBond bond = mol.getBond(0); ms.addAtomContainer(mol); IBond otherBond = new Bond(new Atom(), new Atom()); AtomContainerSetManipulator.removeElectronContainer(ms, otherBond); Assert.assertEquals(1, AtomContainerSetManipulator.getBondCount(ms)); AtomContainerSetManipulator.removeElectronContainer(ms, bond); Assert.assertEquals(0, AtomContainerSetManipulator.getBondCount(ms)); }
@Test public void testRemoveAtomAndConnectedElectronContainers_IAtomContainerSet_IAtom() { IAtomContainerSet ms = new AtomContainerSet(); IAtomContainer mol = new AtomContainer(); mol.addAtom(new Atom("O")); mol.addAtom(new Atom("O")); mol.addBond(0, 1, IBond.Order.DOUBLE); IAtom atom = mol.getAtom(0); ms.addAtomContainer(mol); IAtom otherAtom = new Atom("O"); AtomContainerSetManipulator.removeAtomAndConnectedElectronContainers(ms, otherAtom); Assert.assertEquals(1, AtomContainerSetManipulator.getBondCount(ms)); Assert.assertEquals(2, AtomContainerSetManipulator.getAtomCount(ms)); AtomContainerSetManipulator.removeAtomAndConnectedElectronContainers(ms, atom); Assert.assertEquals(0, AtomContainerSetManipulator.getBondCount(ms)); Assert.assertEquals(1, AtomContainerSetManipulator.getAtomCount(ms)); }