Class MepCalculation

    • Field Detail

      • distanceMode

        protected int distanceMode
      • potentials

        private float[] potentials
      • atomCoordAngstroms

        private javajs.util.P3[] atomCoordAngstroms
      • bsSelected

        private javajs.util.BS bsSelected
      • htAtomicPotentials

        protected java.util.Map<java.lang.String,​java.lang.Object> htAtomicPotentials
      • resourceName

        protected java.lang.String resourceName
    • Constructor Detail

      • MepCalculation

        public MepCalculation()
    • Method Detail

      • set

        public void set​(Viewer vwr)
      • assignPotentials

        public void assignPotentials​(Atom[] atoms,
                                     float[] potentials,
                                     javajs.util.BS bsAromatic,
                                     javajs.util.BS bsCarbonyl,
                                     javajs.util.BS bsIgnore,
                                     java.lang.String data)
        Parameters:
        atoms -
        potentials -
        bsAromatic -
        bsCarbonyl -
        bsIgnore -
        data -
      • setup

        public void setup​(int calcType,
                          float[] potentials,
                          javajs.util.P3[] atomCoordAngstroms,
                          javajs.util.BS bsSelected)
      • calculate

        public void calculate​(VolumeData volumeData,
                              javajs.util.BS bsSelected,
                              javajs.util.P3[] xyz,
                              Atom[] atoms,
                              float[] potentials,
                              int calcType)
      • getValueAtPoint

        public float getValueAtPoint​(javajs.util.P3 pt)
      • valueFor

        public float valueFor​(float x0,
                              float d2,
                              int distanceMode)
      • getTabulatedPotential

        protected float getTabulatedPotential​(Atom atom)
      • getAtomicPotentials

        protected void getAtomicPotentials​(java.lang.String data,
                                           java.lang.String resourceName)