Class TorsionConstraint

    • Constructor Summary

      Constructors 
      Constructor Description
      TorsionConstraint​(Conformer conf, int[] torsionAtoms, double targetValue, double width)
      Term that forces a torsion angle with a harmonic potential to a range of acceptable values (range given by the width)
    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      double getFGValue​(double[] gradient)  
      • Methods inherited from class java.lang.Object

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

      • TorsionConstraint

        public TorsionConstraint​(Conformer conf,
                                 int[] torsionAtoms,
                                 double targetValue,
                                 double width)
        Term that forces a torsion angle with a harmonic potential to a range of acceptable values (range given by the width)
        Parameters:
        conf -
        torsionAtoms -
        targetValue - : in degrees (0-360)
        width - in degrees(>0)