@Test public void testIsEmpty() { IChemModel chemModel = (IChemModel) newChemObject(); Assert.assertTrue("new chem model is empty", chemModel.isEmpty()); }
@Test public void testIsEmpty_RingSet() { IChemModel model = (IChemModel) newChemObject(); IChemObjectBuilder builder = model.getBuilder(); IAtomContainer container = builder.newInstance(IAtomContainer.class); IRingSet ringset = builder.newInstance(IRingSet.class); Assert.assertTrue(model.isEmpty()); model.setRingSet(ringset); Assert.assertTrue(model.isEmpty()); ringset.addAtomContainer(container); Assert.assertFalse(model.isEmpty()); model.setRingSet(null); Assert.assertTrue(model.isEmpty()); }
@Test public void testIsEmpty_Crystal() { IChemModel model = (IChemModel) newChemObject(); IChemObjectBuilder builder = model.getBuilder(); ICrystal crystal = builder.newInstance(ICrystal.class); model.setCrystal(crystal); Assert.assertTrue(model.isEmpty()); crystal.addAtom(builder.newInstance(IAtom.class, "C")); Assert.assertFalse(model.isEmpty()); model.setCrystal(null); Assert.assertTrue(model.isEmpty()); }
@Test public void testIsEmpty_ReactionSet() { IChemModel model = (IChemModel) newChemObject(); IChemObjectBuilder builder = model.getBuilder(); IAtomContainer molecule = builder.newInstance(IAtomContainer.class); IReaction reaction = builder.newInstance(IReaction.class); reaction.addReactant(molecule); IReactionSet set = builder.newInstance(IReactionSet.class); model.setReactionSet(set); Assert.assertTrue("model has an empty reaction set and should be empty", model.isEmpty()); set.addReaction(reaction); Assert.assertFalse("model has a reaction set and should not be empty", model.isEmpty()); model.setReactionSet(null); Assert.assertTrue("model has no reaction set", model.isEmpty()); }
@Test public void testIsEmpty_MoleculeSet() { IChemModel chemModel = (IChemModel) newChemObject(); IChemObjectBuilder builder = chemModel.getBuilder(); Assert.assertNotNull(chemModel); Assert.assertTrue(chemModel.isEmpty()); IAtom atom = builder.newInstance(IAtom.class); IAtomContainer mol = builder.newInstance(IAtomContainer.class); IAtomContainerSet mset = builder.newInstance(IAtomContainerSet.class); mol.addAtom(atom); mset.addAtomContainer(mol); chemModel.setMoleculeSet(mset); Assert.assertFalse("chem model with a molecule set should not be empty", chemModel.isEmpty()); mol.removeAtomOnly(atom); Assert.assertFalse("chem model with a (empty) molecule set should not be empty", chemModel.isEmpty()); chemModel.setMoleculeSet(null); Assert.assertTrue("chemo model with no molecule set should be empty", chemModel.isEmpty()); }
IChemModel chemModel = new ChemModel(); Assert.assertNotNull(chemModel); Assert.assertTrue(chemModel.isEmpty()); mset.addAtomContainer(mol); chemModel.setMoleculeSet(mset); Assert.assertFalse(chemModel.isEmpty()); mol.removeAtomOnly(atom); Assert.assertFalse(chemModel.isEmpty()); chemModel.setMoleculeSet(null); Assert.assertTrue(chemModel.isEmpty()); rset.addReaction(react); model1.setReactionSet(rset); Assert.assertFalse(model1.isEmpty()); mol.removeAtomOnly(atom); Assert.assertFalse(model1.isEmpty()); model1.setReactionSet(null); Assert.assertTrue(model1.isEmpty()); ringset.add(mset); model2.setRingSet(ringset); Assert.assertFalse(model2.isEmpty()); mol.removeAtomOnly(atom); Assert.assertFalse(model2.isEmpty()); model2.setRingSet(null); Assert.assertTrue(model2.isEmpty()); ICrystal cry = new Crystal(mol);