Class MetropolisMonteCarloHelper


  • public class MetropolisMonteCarloHelper
    extends java.lang.Object
    Author:
    JW Provides functionality to perform random dihedral angle perturbations on the 3D conformation of the molecule. Central bonds are perturbed by smaller values (given by torsion relevance), whereas terminal bonds can be perturbed by 60 degrees
    • Constructor Detail

      • MetropolisMonteCarloHelper

        public MetropolisMonteCarloHelper​(StereoMolecule mol)
    • Method Detail

      • init

        public boolean init()
      • step

        public void step()
      • undoStep

        public void undoStep()
      • accept

        public boolean accept​(double oldScore,
                              double newScore)