Package org.openscience.cdk.reaction
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
The base class for all chemical reactions objects in this cdk. It provides methods for adding parameters
- Author:
- Miguel Rojas
- Source code:
- main
- Belongs to CDK module:
- reaction
- Created on:
- 2008-02-01
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Field Summary
FieldsModifier and TypeFieldDescription -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiongetParameterClass
(Class<?> paramClass) Return the IParameterReact if it exists given the class.Returns the current parameter values.void
setParameterList
(List<IParameterReact> params) Returns the current parameter Map for this reaction.
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Field Details
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paramsMap
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mechanism
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paramsMap2
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Constructor Details
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ReactionEngine
public ReactionEngine()Constructor of the ReactionEngine object.
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Method Details
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setParameterList
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:
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getParameterList
Returns the current parameter values.- Returns:
- A List of Object containing the name and the type of the parameter
- See Also:
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getParameterClass
Return the IParameterReact if it exists given the class.- Parameters:
paramClass
- The class- Returns:
- The IParameterReact
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