org.jmol.quantum
Class QuantumCalculation

java.lang.Object
  org.jmol.quantum.QuantumCalculation

Direct Known Subclasses:

MepCalculation, MOCalculation

abstract class QuantumCalculation
extends Object

Nested Class Summary

(package private) class

QuantumCalculation.QMAtom

Field Summary

protected int	atomIndex
protected static float	bohr_per_angstrom
protected boolean	doDebug
protected int	nX
protected int	nY
protected int	nZ
protected float[]	originBohr
protected QuantumCalculation.QMAtom[]	qmAtoms
protected float	rangeBohrOrAngstroms
protected float[]	stepBohr
protected QuantumCalculation.QMAtom	thisAtom
protected float	unitFactor
protected float	volume
protected float[][][]	voxelData
protected float[]	X
protected float[]	X2
protected float[]	xBohr
protected int	xMax
protected int	xMin
protected float[]	Y
protected float[]	Y2
protected float[]	yBohr
protected int	yMax
protected int	yMin
protected float[]	Z
protected float[]	Z2
protected float[]	zBohr
protected int	zMax
protected int	zMin

Constructor Summary

QuantumCalculation()

Method Summary

protected void	initialize(int nX, int nY, int nZ)
protected void	setupCoordinates(float[] originXYZ, float[] stepsXYZ, BitSet bsSelected, Point3f[] atomCoordAngstroms)
private void	setXYZBohr(float[] bohr, int i, int n)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

doDebug

protected boolean doDebug

bohr_per_angstrom

protected static final float bohr_per_angstrom

See Also:

Constant Field Values

voxelData

protected float[][][] voxelData

xMin

protected int xMin

xMax

protected int xMax

yMin

protected int yMin

yMax

protected int yMax

zMin

protected int zMin

zMax

protected int zMax

qmAtoms

protected QuantumCalculation.QMAtom[] qmAtoms

atomIndex

protected int atomIndex

thisAtom

protected QuantumCalculation.QMAtom thisAtom

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

protected float[] X

Y

protected float[] Y

Z

protected float[] Z

X2

protected float[] X2

Y2

protected float[] Y2

Z2

protected float[] Z2

rangeBohrOrAngstroms

protected float rangeBohrOrAngstroms

unitFactor

protected float unitFactor

volume

protected float volume

Constructor Detail

QuantumCalculation

QuantumCalculation()

Method Detail

initialize

protected void initialize(int nX,
                          int nY,
                          int nZ)

setupCoordinates

protected void setupCoordinates(float[] originXYZ,
                                float[] stepsXYZ,
                                BitSet bsSelected,
                                Point3f[] atomCoordAngstroms)

setXYZBohr

private void setXYZBohr(float[] bohr,
                        int i,
                        int n)