Class QuantumCalculation

java.lang.Object
org.jmol.quantum.QuantumCalculation
Direct Known Subclasses:
MepCalculation, MOCalculation, QuantumPlaneCalculation

public abstract class QuantumCalculation extends Object
  • Field Details

    • doDebug

      protected boolean doDebug
    • bsExcluded

      protected BS bsExcluded
    • integration

      protected float integration
    • bohr_per_angstrom

      protected static final float bohr_per_angstrom
      See Also:
    • voxelData

      protected float[][][] voxelData
    • voxelDataTemp

      public float[][][] voxelDataTemp
    • countsXYZ

      protected int[] countsXYZ
    • points

      protected 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 org.jmol.quantum.QMAtom[] qmAtoms
    • atomIndex

      protected int atomIndex
    • thisAtom

      protected org.jmol.quantum.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 Details

    • QuantumCalculation

      public QuantumCalculation()
  • Method Details

    • getIntegration

      public float getIntegration()
    • initialize

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

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

      protected void setupCoordinates(float[] originXYZ, float[] stepsXYZ, BS bsSelected, T3[] xyz, Atom[] atoms, 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(T3 pt)
    • processPoints

      protected void processPoints()
    • initializeOnePoint

      protected void initializeOnePoint()
    • initializeOnePointQC

      protected void initializeOnePointQC()
    • process

      protected abstract void process()
    • setXYZBohr

      protected void setXYZBohr(T3[] points)
    • setMinMax

      public void setMinMax(int ix)
    • createCube

      public abstract void createCube()