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()