@Override public IChemObject newTestObject() { return new Reaction(); } });
@Test public void testReaction() { IReaction polymer = new Reaction(); Assert.assertTrue(polymer instanceof Reaction); }
@BeforeClass public static void setUp() { setTestObjectBuilder(new ITestObjectBuilder() { @Override public IChemObject newTestObject() { return new Reaction(); } }); }
@Test public void testReactionCustomization() throws Exception { StringWriter writer = new StringWriter(); IReaction reaction = new Reaction(); reaction.setID("reaction1"); IAtomContainer reactant = reaction.getBuilder().newInstance(IAtomContainer.class); reactant.setID("react"); IAtomContainer product = reaction.getBuilder().newInstance(IAtomContainer.class); product.setID("product"); IAtomContainer agent = reaction.getBuilder().newInstance(IAtomContainer.class); agent.setID("agent"); reaction.addReactant(reactant); reaction.addProduct(product); reaction.addAgent(agent); CMLWriter cmlWriter = new CMLWriter(writer); cmlWriter.write(reaction); cmlWriter.close(); String cmlContent = writer.toString(); logger.debug("****************************** testReactionCustomization()"); logger.debug(cmlContent); logger.debug("******************************"); Assert.assertTrue(cmlContent.indexOf("<reaction id=\"reaction1") != -1); Assert.assertTrue(cmlContent.indexOf("<molecule id=\"react") != -1); Assert.assertTrue(cmlContent.indexOf("<molecule id=\"product") != -1); Assert.assertTrue(cmlContent.indexOf("<molecule id=\"agent") != -1); }