Class OptimizerLBFGS


  • public class OptimizerLBFGS
    extends java.lang.Object
    taken from DD_chem3d, small changes necessary because a different output structure is needed it returns not only a value (the objective function), but the transformation array for achieving the best alignment
    • Constructor Summary

      Constructors 
      Constructor Description
      OptimizerLBFGS​(int maxIterations, double minRMS)  
    • Method Summary

      All Methods Static Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      static double getNorm​(double[] vector)  
      static double getNormSq​(double[] vector)  
      static double getRMS​(double[] vector)  
      double[] optimize​(Evaluable eval)
      Optimization routine using the limited Broyden-Fletcher-Goldfarb-Shanno algorithm
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • OptimizerLBFGS

        public OptimizerLBFGS​(int maxIterations,
                              double minRMS)
    • Method Detail

      • optimize

        public double[] optimize​(Evaluable eval)
        Optimization routine using the limited Broyden-Fletcher-Goldfarb-Shanno algorithm
      • getRMS

        public static final double getRMS​(double[] vector)
      • getNorm

        public static double getNorm​(double[] vector)
      • getNormSq

        public static final double getNormSq​(double[] vector)