Class ReactionEngine

java.lang.Object

org.openscience.cdk.reaction.ReactionEngine

Direct Known Subclasses:

AdductionProtonLPReaction, AdductionProtonPBReaction, AdductionSodiumLPReaction, CarbonylEliminationReaction, ElectronImpactNBEReaction, ElectronImpactPDBReaction, ElectronImpactSDBReaction, HeterolyticCleavagePBReaction, HeterolyticCleavageSBReaction, HomolyticCleavageReaction, HyperconjugationReaction, PiBondingMovementReaction, RadicalChargeSiteInitiationHReaction, RadicalChargeSiteInitiationReaction, RadicalSiteHrAlphaReaction, RadicalSiteHrBetaReaction, RadicalSiteHrDeltaReaction, RadicalSiteHrGammaReaction, RadicalSiteInitiationHReaction, RadicalSiteInitiationReaction, RadicalSiteRrAlphaReaction, RadicalSiteRrBetaReaction, RadicalSiteRrDeltaReaction, RadicalSiteRrGammaReaction, RearrangementAnionReaction, RearrangementCationReaction, RearrangementLonePairReaction, RearrangementRadicalReaction, SharingAnionReaction, SharingChargeDBReaction, SharingChargeSBReaction, SharingLonePairReaction, TautomerizationReaction

public class ReactionEngine
extends Object

The base class for all chemical reactions objects in this cdk. It provides methods for adding parameters

Author:

Miguel Rojas

Created on:

2008-02-01

Field Summary

Fields

Modifier and Type	Field	Description
IReactionMechanism	mechanism
HashMap<String,Object>	paramsMap
List<IParameterReact>	paramsMap2

Constructor Summary

Constructors

Constructor	Description
ReactionEngine()	Constructor of the ReactionEngine object.

Method Summary

Modifier and Type	Method	Description
IParameterReact	getParameterClass(Class<?> paramClass)	Return the IParameterReact if it exists given the class.
List<IParameterReact>	getParameterList()	Returns the current parameter values.
void	setParameterList(List<IParameterReact> params)	Returns the current parameter Map for this reaction.

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

paramsMap

public HashMap<String,Object> paramsMap

mechanism

public IReactionMechanism mechanism

paramsMap2

public List<IParameterReact> paramsMap2

Constructor Details

ReactionEngine

public ReactionEngine()

Constructor of the ReactionEngine object.

Method Details

setParameterList

public void setParameterList(List<IParameterReact> params)
                      throws CDKException

Returns the current parameter Map for this reaction. Must be done before calling calculate as the parameters influence the calculation outcome.

Parameters:

params - A List of Objects containing the parameters for this reaction. The key must be included into the Dictionary reacton-processes

Throws:

CDKException - if invalid number of type of parameters are passed to it

See Also:

• getParameterList()

getParameterList

public List<IParameterReact> getParameterList()

Returns the current parameter values.

Returns:

A List of Object containing the name and the type of the parameter

See Also:

• setParameterList(List)

getParameterClass

public IParameterReact getParameterClass(Class<?> paramClass)

Return the IParameterReact if it exists given the class.

Parameters:

paramClass - The class

Returns:

The IParameterReact