/** * {@inheritDoc} */ @Override public void add(IAtomContainer atomContainer) { logger.debug("Adding atom container: ", atomContainer); super.add(atomContainer); }
/** * This test tests the function of the partitionIntoMolecule() method. */ @Test public void testPartitionIntoMolecules_IAtomContainer() { //logger.debug(atomCon); AtomContainer atomCon = new org.openscience.cdk.AtomContainer(); atomCon.add(TestMoleculeFactory.make4x3CondensedRings()); atomCon.add(TestMoleculeFactory.makeAlphaPinene()); atomCon.add(TestMoleculeFactory.makeSpiroRings()); IAtomContainerSet moleculeSet = ConnectivityChecker.partitionIntoMolecules(atomCon); Assert.assertNotNull(moleculeSet); Assert.assertEquals(3, moleculeSet.getAtomContainerCount()); }
/** * This test tests the consistency between isConnected() and * partitionIntoMolecules(). */ @Test public void testPartitionIntoMolecules_IsConnected_Consistency() { //logger.debug(atomCon); AtomContainer atomCon = new org.openscience.cdk.AtomContainer(); atomCon.add(TestMoleculeFactory.make4x3CondensedRings()); atomCon.add(TestMoleculeFactory.makeAlphaPinene()); atomCon.add(TestMoleculeFactory.makeSpiroRings()); IAtomContainerSet moleculeSet = ConnectivityChecker.partitionIntoMolecules(atomCon); Assert.assertNotNull(moleculeSet); Assert.assertEquals(3, moleculeSet.getAtomContainerCount()); Assert.assertTrue(ConnectivityChecker.isConnected(moleculeSet.getAtomContainer(0))); Assert.assertTrue(ConnectivityChecker.isConnected(moleculeSet.getAtomContainer(1))); Assert.assertTrue(ConnectivityChecker.isConnected(moleculeSet.getAtomContainer(2))); }