@TestClass(value="org.openscience.cdk.reaction.type.ElectronImpactSDBReactionTest") public class ElectronImpactSDBReaction extends ReactionEngine implements IReactionProcess
IReactionProcess which make an electron impact for Sigma Bond Dissociation.
This reaction type is a representation of the processes which occurs in the mass spectrometer.IMoleculeSet setOfReactants = DefaultChemObjectBuilder.getInstance().newMoleculeSet(); setOfReactants.addMolecule(new Molecule()); IReactionProcess type = new ElectronImpactSDBReaction(); Object[] params = {Boolean.FALSE}; type.setParameters(params); IReactionSet setOfReactions = type.initiate(setOfReactants, null);
We have the possibility to localize the reactive center. Good method if you want to localize the reaction in a fixed point
atoms[0].setFlag(CDKConstants.REACTIVE_CENTER,true);
Moreover you must put the parameter Boolean.TRUE
If the reactive center is not localized then the reaction process will try to find automatically the possible reactive center.
RemovingSEofBMechanism
mechanism, paramsMap, paramsMap2
Constructor and Description |
---|
ElectronImpactSDBReaction()
Constructor of the ElectronImpactSDBReaction object.
|
Modifier and Type | Method and Description |
---|---|
ReactionSpecification |
getSpecification()
Gets the specification attribute of the ElectronImpactSDBReaction object.
|
IReactionSet |
initiate(IMoleculeSet reactants,
IMoleculeSet agents)
Initiate process.
|
getParameterClass, getParameterList, setParameterList
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getParameterClass, getParameterList, setParameterList
public ElectronImpactSDBReaction()
@TestMethod(value="testGetSpecification") public ReactionSpecification getSpecification()
getSpecification
in interface IReactionProcess
@TestMethod(value="testInitiate_IMoleculeSet_IMoleculeSet") public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException
initiate
in interface IReactionProcess
reactants
- reactants of the reaction.agents
- agents of the reaction (Must be in this case null).CDKException
- Description of the Exception