Class MCHelper
- java.lang.Object
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- com.actelion.research.chem.optimization.MCHelper
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public class MCHelper extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MCHelper(BondRotationHelper torsionHelper, int[] mcsRotBondIndeces, java.util.Random random)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
accept(double oldScore, double newScore)
double
getGyrationRadius(Conformer conf)
void
randomPerturbation(Conformer conf, double[] state)
void
setMcsRotBondIndeces(int[] mcsRotBondIndeces)
void
setTorsionHelper(BondRotationHelper torsionHelper)
void
torsionPerturbation(Conformer ligConf, double[] state)
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Constructor Detail
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MCHelper
public MCHelper(BondRotationHelper torsionHelper, int[] mcsRotBondIndeces, java.util.Random random)
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Method Detail
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randomPerturbation
public void randomPerturbation(Conformer conf, double[] state)
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torsionPerturbation
public void torsionPerturbation(Conformer ligConf, double[] state)
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getGyrationRadius
public double getGyrationRadius(Conformer conf)
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setTorsionHelper
public void setTorsionHelper(BondRotationHelper torsionHelper)
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setMcsRotBondIndeces
public void setMcsRotBondIndeces(int[] mcsRotBondIndeces)
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accept
public boolean accept(double oldScore, double newScore)
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