@Test public void testGetMinBondOrderNoBonds() { IAtomContainer container = (IAtomContainer) newChemObject(); IChemObjectBuilder builder = container.getBuilder(); IAtom atom = builder.newAtom(); container.addAtom(atom); assertThat(container.getMinimumBondOrder(atom), is(IBond.Order.UNSET)); }
@Test public void testGetMinBondOrderImplH() { IAtomContainer container = (IAtomContainer) newChemObject(); IChemObjectBuilder builder = container.getBuilder(); IAtom a = builder.newAtom(); a.setImplicitHydrogenCount(1); container.addAtom(a); assertThat(container.getMinimumBondOrder(a), is(IBond.Order.SINGLE)); }
@Test(expected = NoSuchAtomException.class) public void testGetMinBondOrderNoSuchAtom() { IAtomContainer container = (IAtomContainer) newChemObject(); IChemObjectBuilder builder = container.getBuilder(); IAtom a1 = builder.newAtom(); IAtom a2 = builder.newAtom(); container.addAtom(a1); assertThat(container.getMinimumBondOrder(a2), is(IBond.Order.UNSET)); }
@Test public void testGetMinBondOrderHighBondOrder() { IAtomContainer container = (IAtomContainer) newChemObject(); IChemObjectBuilder builder = container.getBuilder(); container.addAtom(builder.newAtom()); container.addAtom(builder.newAtom()); container.addBond(0, 1, IBond.Order.SEXTUPLE); assertThat(container.getMinimumBondOrder(container.getAtom(0)), is(IBond.Order.SEXTUPLE)); }
@Test public void testGetMinimumBondOrder_IAtom() { // acetone molecule IAtomContainer acetone = (IAtomContainer) newChemObject(); IAtom c1 = acetone.getBuilder().newInstance(IAtom.class, "C"); IAtom c2 = acetone.getBuilder().newInstance(IAtom.class, "C"); IAtom o = acetone.getBuilder().newInstance(IAtom.class, "O"); IAtom c3 = acetone.getBuilder().newInstance(IAtom.class, "C"); acetone.addAtom(c1); acetone.addAtom(c2); acetone.addAtom(c3); acetone.addAtom(o); acetone.addLonePair(2); acetone.addLonePair(2); IBond b1 = acetone.getBuilder().newInstance(IBond.class, c1, c2, IBond.Order.SINGLE); IBond b2 = acetone.getBuilder().newInstance(IBond.class, c1, o, IBond.Order.DOUBLE); IBond b3 = acetone.getBuilder().newInstance(IBond.class, c1, c3, IBond.Order.SINGLE); acetone.addBond(b1); acetone.addBond(b2); acetone.addBond(b3); Assert.assertEquals(IBond.Order.DOUBLE, acetone.getMinimumBondOrder(o)); Assert.assertEquals(IBond.Order.SINGLE, acetone.getMinimumBondOrder(c1)); Assert.assertEquals(IBond.Order.SINGLE, acetone.getMinimumBondOrder(c2)); Assert.assertEquals(IBond.Order.SINGLE, acetone.getMinimumBondOrder(c3)); }