Package com.actelion.research.chem.optimization

Class MCHelper

java.lang.Object

com.actelion.research.chem.optimization.MCHelper

public class MCHelper
extends java.lang.Object

Constructor Summary

Constructors

Constructor	Description
MCHelper(BondRotationHelper torsionHelper, int[] mcsRotBondIndeces, java.util.Random random)

Method Summary

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)

Methods inherited from class java.lang.Object

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

Constructor Detail

MCHelper

public MCHelper(BondRotationHelper torsionHelper,
                int[] mcsRotBondIndeces,
                java.util.Random random)

Method Detail

randomPerturbation

public void randomPerturbation(Conformer conf,
                               double[] state)

torsionPerturbation

public void torsionPerturbation(Conformer ligConf,
                                double[] state)

getGyrationRadius

public double getGyrationRadius(Conformer conf)

setTorsionHelper

public void setTorsionHelper(BondRotationHelper torsionHelper)

setMcsRotBondIndeces

public void setMcsRotBondIndeces(int[] mcsRotBondIndeces)

accept

public boolean accept(double oldScore,
                      double newScore)