Class MMFFPositionConstraint

  • All Implemented Interfaces:
    EnergyTerm

    public class MMFFPositionConstraint
    extends java.lang.Object
    implements EnergyTerm
    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      double getEnergy​(double[] pos)  
      void getGradient​(double[] pos, double[] grad)  
      • Methods inherited from class java.lang.Object

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

      • MMFFPositionConstraint

        public MMFFPositionConstraint​(StereoMolecule mol,
                                      double k,
                                      double d)
    • Method Detail

      • getEnergy

        public double getEnergy​(double[] pos)
        Specified by:
        getEnergy in interface EnergyTerm
      • getGradient

        public void getGradient​(double[] pos,
                                double[] grad)
        Specified by:
        getGradient in interface EnergyTerm