Class EvaluableOverlap

  • All Implemented Interfaces:
    Evaluable

    public class EvaluableOverlap
    extends java.lang.Object
    implements Evaluable
    Author:
    J.Wahl, February 2018 describes the overlap function, the state (relative orientation, translation of the two molecules) returns the objective function and the gradient of the overlap with respect to translation and rotation accessed by the optimization algorithm
    • Constructor Detail

      • EvaluableOverlap

        public EvaluableOverlap​(PheSAAlignment shapeAlign,
                                double[] transform)
      • EvaluableOverlap

        public EvaluableOverlap​(PheSAAlignment shapeAlign,
                                double[] transform,
                                double ppWeight)
    • Method Detail

      • setState

        public void setState​(double[] transform)
        Specified by:
        setState in interface Evaluable
      • getState

        public double[] getState​(double[] v)
      • getState

        public double[] getState()
        Specified by:
        getState in interface Evaluable
      • getFGValue

        public double getFGValue​(double[] grad)
        Specified by:
        getFGValue in interface Evaluable
      • clone

        public EvaluableOverlap clone()
        Overrides:
        clone in class java.lang.Object