Field Detail

• doDebug

  protected boolean doDebug

• bsExcluded

  protected javajs.util.BS bsExcluded

• integration

  protected float integration

• bohr_per_angstrom

  protected static final float bohr_per_angstrom

  See Also:

  Constant Field Values

• 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()