Class LigandPose
- java.lang.Object
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- com.actelion.research.chem.docking.LigandPose
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Field Summary
Fields Modifier and Type Field Description static long
SEED
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Constructor Summary
Constructors Constructor Description LigandPose(Conformer ligConf, AbstractScoringEngine engine, double e0)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addPositionalConstraints(double d)
double
getFGValue(double[] gradient)
double
getGyrationRadius()
Conformer
getLigConf()
double[]
getState()
double[]
getState(double[] v)
void
randomPerturbation(java.util.Random random)
void
setState(double[] state)
void
updateState()
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Constructor Detail
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LigandPose
public LigandPose(Conformer ligConf, AbstractScoringEngine engine, double e0)
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Method Detail
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getFGValue
public double getFGValue(double[] gradient)
- Specified by:
getFGValue
in interfaceEvaluable
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updateState
public void updateState()
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getState
public double[] getState(double[] v)
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getGyrationRadius
public double getGyrationRadius()
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randomPerturbation
public void randomPerturbation(java.util.Random random)
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addPositionalConstraints
public void addPositionalConstraints(double d)
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getLigConf
public Conformer getLigConf()
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