Class QuantumCalculation

    • Field Detail

      • doDebug

        protected boolean doDebug
      • bsExcluded

        protected javajs.util.BS bsExcluded
      • integration

        protected float integration
      • voxelData

        protected float[][][] voxelData
      • voxelDataTemp

        public float[][][] voxelDataTemp
      • countsXYZ

        protected int[] countsXYZ
      • points

        protected javajs.util.T3[] points
      • xMin

        public int xMin
      • xMax

        public int xMax
      • yMin

        public int yMin
      • yMax

        public int yMax
      • zMin

        public int zMin
      • zMax

        public int zMax
      • qmAtoms

        protected QMAtom[] qmAtoms
      • atomIndex

        protected int atomIndex
      • thisAtom

        protected QMAtom thisAtom
      • firstAtomOffset

        protected int firstAtomOffset
      • xBohr

        protected float[] xBohr
      • yBohr

        protected float[] yBohr
      • zBohr

        protected float[] zBohr
      • originBohr

        protected float[] originBohr
      • stepBohr

        protected float[] stepBohr
      • nX

        protected int nX
      • nY

        protected int nY
      • nZ

        protected int nZ
      • X

        public float[] X
      • Y

        public float[] Y
      • Z

        public float[] Z
      • X2

        public float[] X2
      • Y2

        public float[] Y2
      • Z2

        public float[] Z2
      • rangeBohrOrAngstroms

        protected float rangeBohrOrAngstroms
      • unitFactor

        protected float unitFactor
      • volume

        protected float volume
    • Constructor Detail

      • QuantumCalculation

        public QuantumCalculation()
    • Method Detail

      • getIntegration

        public float getIntegration()
      • initialize

        protected void initialize​(int nX,
                                  int nY,
                                  int nZ,
                                  javajs.util.T3[] points)
      • initialize0

        protected void initialize0​(int nX,
                                   int nY,
                                   int nZ,
                                   javajs.util.T3[] points)
      • setupCoordinates

        protected void setupCoordinates​(float[] originXYZ,
                                        float[] stepsXYZ,
                                        javajs.util.BS bsSelected,
                                        javajs.util.T3[] xyz,
                                        Atom[] atoms,
                                        javajs.util.T3[] points,
                                        boolean renumber)
        Parameters:
        originXYZ -
        stepsXYZ -
        bsSelected -
        xyz - full T3[] array -- may be transformed coordinates of Atom[]
        atoms - for debugging only -- full Atom[] array
        points -
        renumber -
      • processPt

        public float processPt​(javajs.util.T3 pt)
      • processPoints

        protected void processPoints()
      • initializeOnePoint

        protected void initializeOnePoint()
      • initializeOnePointQC

        protected void initializeOnePointQC()
      • process

        protected abstract void process()
      • setXYZBohr

        protected void setXYZBohr​(javajs.util.T3[] points)
      • setXYZBohrI

        private void setXYZBohrI​(float[] bohr,
                                 int i,
                                 int n,
                                 javajs.util.T3[] points)
      • setMinMax

        public void setMinMax​(int ix)
      • createCube

        public abstract void createCube()