Class AbstractScoringEngine
- java.lang.Object
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- com.actelion.research.chem.docking.scoring.AbstractScoringEngine
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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
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Constructor Summary
Constructors Constructor Description AbstractScoringEngine(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, MoleculeGrid grid)
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Method Summary
All Methods Instance Methods Abstract Methods Concrete Methods Modifier and Type Method Description void
addConstraint(PotentialEnergyTerm constraint)
double
getBumpTerm()
LigandPose
getCandidatePose()
abstract java.util.Map<java.lang.String,java.lang.Double>
getContributions()
abstract double
getFGValue(double[] grad)
Conformer
getReceptorConf()
abstract double
getScore()
abstract void
init(LigandPose candidatePose, double e0)
void
removeConstraints()
abstract void
updateState()
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Field Detail
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receptorConf
protected Conformer receptorConf
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bindingSiteAtoms
protected java.util.Set<java.lang.Integer> bindingSiteAtoms
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candidatePose
protected LigandPose candidatePose
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grid
protected MoleculeGrid grid
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constraints
protected java.util.List<PotentialEnergyTerm> constraints
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Constructor Detail
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AbstractScoringEngine
public AbstractScoringEngine(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, MoleculeGrid grid)
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Method Detail
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getCandidatePose
public LigandPose getCandidatePose()
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getBumpTerm
public double getBumpTerm()
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addConstraint
public void addConstraint(PotentialEnergyTerm constraint)
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removeConstraints
public void removeConstraints()
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init
public abstract void init(LigandPose candidatePose, double e0)
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updateState
public abstract void updateState()
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getFGValue
public abstract double getFGValue(double[] grad)
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getScore
public abstract double getScore()
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getContributions
public abstract java.util.Map<java.lang.String,java.lang.Double> getContributions()
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getReceptorConf
public Conformer getReceptorConf()
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