Package com.actelion.research.chem.docking.scoring

Class AbstractScoringEngine

java.lang.Object

com.actelion.research.chem.docking.scoring.AbstractScoringEngine

Direct Known Subclasses:

ChemPLP, IdoScore

public abstract class AbstractScoringEngine
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
protected java.util.Set<java.lang.Integer>	bindingSiteAtoms
protected LigandPose	candidatePose
protected java.util.List<PotentialEnergyTerm>	constraints
protected MoleculeGrid	grid
protected Conformer	receptorConf

Constructor Summary

Constructors

Constructor	Description
AbstractScoringEngine(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, MoleculeGrid grid)

Method Summary

Modifier and Type	Method	Description
void	addConstraint(PotentialEnergyTerm constraint)
double	getBumpTerm()
LigandPose	getCandidatePose()
abstract double	getFGValue(double[] grad)
Conformer	getReceptorConf()
abstract double	getScore()
abstract void	init(LigandPose candidatePose, double e0)
abstract void	updateState()

Methods inherited from class java.lang.Object

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

Field Detail

receptorConf

protected Conformer receptorConf

bindingSiteAtoms

protected java.util.Set<java.lang.Integer> bindingSiteAtoms

candidatePose

protected LigandPose candidatePose

grid

protected MoleculeGrid grid

constraints

protected java.util.List<PotentialEnergyTerm> constraints

Constructor Detail

AbstractScoringEngine

public AbstractScoringEngine(StereoMolecule receptor,
                             java.util.Set<java.lang.Integer> bindingSiteAtoms,
                             MoleculeGrid grid)

Method Detail

getCandidatePose

public LigandPose getCandidatePose()

getBumpTerm

public double getBumpTerm()

addConstraint

public void addConstraint(PotentialEnergyTerm constraint)

init

public abstract void init(LigandPose candidatePose,
                          double e0)

updateState

public abstract void updateState()

getFGValue

public abstract double getFGValue(double[] grad)

getScore

public abstract double getScore()

getReceptorConf

public Conformer getReceptorConf()