C# Class MetFragNET.Fragmentation.PostProcessor

ファイルを表示 Open project: NonlinearDynamics/MetFrag.NET Class Usage Examples

Public Methods

Method	Description
PostProcess ( IAtomContainer original, double neutralLossMass ) : List
PostProcessor ( IRingSet allRings, NeutralLoss>.IDictionary neutralLossTable ) : System.Collections.Generic

Private Methods

Method	Description
checkForCompleteNeutralLoss ( IAtomContainer frag, IAtom candidateAtom, double neutralLossMass ) : IAtomContainer
makeAtomContainer ( IAtom atom, List parts ) : IAtomContainer
traverse ( IAtomContainer atomContainer, IAtom atom, List bondList ) : List

Method Details

PostProcess() public method

public PostProcess ( IAtomContainer original, double neutralLossMass ) : List
original	IAtomContainer
neutralLossMass	double
return	List

PostProcessor() public method

public PostProcessor ( IRingSet allRings, NeutralLoss>.IDictionary neutralLossTable ) : System.Collections.Generic
allRings	IRingSet
neutralLossTable	NeutralLoss>.IDictionary
return	System.Collections.Generic