Class TorsionSetStrategyRandom

    • Constructor Detail

      • TorsionSetStrategyRandom

        public TorsionSetStrategyRandom​(RotatableBond[] rotatableBond,
                                        RigidFragment[] fragment,
                                        boolean preferLikelyTorsions,
                                        long seed)
        This simple TorsionSetStrategy produces random sets of torsion indexes in a loop. If it finds a new torsion set within a reasonable number of cycles, the set is returned. If this is not successful or if all permutations of torsion indexes was already delivered, then it stops creating new permutations and returns null.
        Torsion indices are chosen either pure randomly or optionally with a bias towards those torsion angles, that are more frequently populated in the CSD and cause less collision strain.
        Parameters:
        rotatableBond -
        preferLikelyTorsions - if set then more frequent angles are picked with higher probability
        seed -
    • Method Detail

      • getRandom

        public java.util.Random getRandom()
      • createTorsionSet

        public TorsionSet createTorsionSet​(TorsionSet previousTorsionSet)
        Build a new set of torsion angles by pure or biased random picking.
        Specified by:
        createTorsionSet in class TorsionSetStrategy
        Parameters:
        previousTorsionSet - is not used
        Returns:
        a random and new torsion index set.