/**
* A unit test suite for JUnit.
*
* @cdk.inchi InChI=1/C2H4/c1-2/h1-2H2
* @return The test suite
*/
@Test
public void testMapping() throws Exception {
IReactionProcess type = new AdductionProtonPBReaction();
IMoleculeSet setOfReactants = DefaultChemObjectBuilder.getInstance().newMoleculeSet();
IMolecule molecule = getEthene();
setOfReactants.addMolecule(molecule);
/*automatic looking for active center*/
List<IParameterReact> paramList = new ArrayList<IParameterReact>();
IParameterReact param = new SetReactionCenter();
param.setParameter(Boolean.FALSE);
paramList.add(param);
type.setParameterList(paramList);
/* initiate */
IReactionSet setOfReactions = type.initiate(setOfReactants, null);
IMolecule product = setOfReactions.getReaction(0).getProducts().getMolecule(0);
Assert.assertEquals(3, setOfReactions.getReaction(0).getMappingCount());
IAtom mappedProductA1 =
(IAtom)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getAtom(0));
Assert.assertEquals(mappedProductA1, product.getAtom(0));
mappedProductA1 =
(IAtom)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getAtom(1));
Assert.assertEquals(mappedProductA1, product.getAtom(1));
IBond mappedProductB1 =
(IBond)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getBond(0));
Assert.assertEquals(mappedProductB1, product.getBond(0));
}
/**
* A unit test suite for JUnit.
*
* @return The test suite
*/
@Test
public void testMapping() throws Exception {
IReactionProcess type = new RadicalSiteHrBetaReaction();
IAtomContainerSet setOfReactants = getExampleReactants();
IAtomContainer molecule = setOfReactants.getAtomContainer(0);
/* automatic search of the center active */
List<IParameterReact> paramList = new ArrayList<IParameterReact>();
IParameterReact param = new SetReactionCenter();
param.setParameter(Boolean.FALSE);
paramList.add(param);
type.setParameterList(paramList);
/* initiate */
IReactionSet setOfReactions = type.initiate(setOfReactants, null);
IAtomContainer product = setOfReactions.getReaction(0).getProducts().getAtomContainer(0);
Assert.assertEquals(19, setOfReactions.getReaction(0).getMappingCount());
IAtom mappedProductA1 =
(IAtom)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getAtom(0));
Assert.assertEquals(mappedProductA1, product.getAtom(0));
IAtom mappedProductA2 =
(IAtom)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getAtom(6));
Assert.assertEquals(mappedProductA2, product.getAtom(6));
IAtom mappedProductA3 =
(IAtom)
ReactionManipulator.getMappedChemObject(
setOfReactions.getReaction(0), molecule.getAtom(3));
Assert.assertEquals(mappedProductA3, product.getAtom(3));
}
