Class TorsionSetStrategyAdaptiveRandom

    • Constructor Detail

      • TorsionSetStrategyAdaptiveRandom

        public TorsionSetStrategyAdaptiveRandom​(RotatableBond[] rotatableBond,
                                                RigidFragment[] fragment,
                                                boolean preferLikelyTorsions,
                                                boolean startWithMostProbable,
                                                long seed)
        This torsion set strategy produces random sets of torsion indices until a torsion set collides. Then it updates individual torsion indices of those rotatable bonds that connect colliding fragments. Torsion indices are picked either by pure random or with a twisted likelyhood towards towards those angles, that show higher frequencies in the CSD.
        Parameters:
        rotatableBond -
        preferLikelyTorsions - if set then more frequent torsions are picked with higher probability
        startWithMostProbable - if true then the first torsion set returned contains for every bond the most frequent torsion
        seed -