Class TorsionSetStrategyLikelySystematic


  • public class TorsionSetStrategyLikelySystematic
    extends TorsionSetStrategy
    TorsionSetStrategy that systematically creates all possible TorsionSets in batches while keeping a focus on the likelyhood of individual torsions.
    Author:
    Thomas Sander
    • Constructor Detail

      • TorsionSetStrategyLikelySystematic

        public TorsionSetStrategyLikelySystematic​(RotatableBond[] rotatableBond,
                                                  RigidFragment[] fragment)
    • Method Detail

      • createTorsionSet

        public TorsionSet createTorsionSet​(TorsionSet previousTorsionSet)
        Determine the next likely set of torsion angles and return the TorsionSet containing an array of indexes referring to the torsion value in the RotatableBond and containing the contribution of this conformer to all non colliding ones.
        Specified by:
        createTorsionSet in class TorsionSetStrategy
        Parameters:
        previousTorsionSet - previous torsion set which may or may not be used by strategy
        Returns: