Class MCHelper


  • public class MCHelper
    extends java.lang.Object
    • 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)
      • setMcsRotBondIndeces

        public void setMcsRotBondIndeces​(int[] mcsRotBondIndeces)
      • accept

        public boolean accept​(double oldScore,
                              double newScore)