Class ElectronImpactNBEReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.ElectronImpactNBEReaction
All Implemented Interfaces:
IReactionProcess

public class ElectronImpactNBEReaction extends ReactionEngine implements IReactionProcess

IReactionProcess which make an electron impact for for Non-Bonding Electron Lost. This reaction type is a representation of the processes which occurs in the mass spectrometer.

It is processed by the RemovingSEofNBMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new ElectronImpactNBEReaction();
  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.

Author:
Miguel Rojas
See Also:
Dictionary pointer(s):
Unknown code: reaction-types:electronImpact
Source code:
main
Belongs to CDK module:
reaction
Created on:
2006-04-01
  • Constructor Details

    • ElectronImpactNBEReaction

      public ElectronImpactNBEReaction()
      Constructor of the ElectronImpactNBEReaction object.
  • Method Details