org.jmol.quantum

Class QuantumCalculation

abstract class QuantumCalculation extends Object

Field Summary
protected Point3f[]atomCoordAngstroms
protected Point3f[]atomCoordBohr
protected intatomIndex
protected BitSetatomSet
protected static floatbohr_per_angstrom
protected int[]countsXYZ
booleandoDebug
protected float[]originBohr
protected float[]stepBohr
protected float[][][]voxelData
protected intxMax
protected intxMin
protected float[][]xyzBohr
protected float[]X
protected float[]X2
protected intyMax
protected intyMin
protected float[]Y
protected float[]Y2
protected intzMax
protected intzMin
protected float[]Z
protected float[]Z2
Method Summary
protected voidinitialize(int n)
protected voidsetMinMax()
protected voidsetupCoordinates(float[] originXYZ, float[] stepsXYZ)
protected voidsetVolume(VolumeDataInterface volumeData, BitSet bsSelected)

Field Detail

atomCoordAngstroms

protected Point3f[] atomCoordAngstroms

atomCoordBohr

protected Point3f[] atomCoordBohr

atomIndex

protected int atomIndex

atomSet

protected BitSet atomSet

bohr_per_angstrom

protected static final float bohr_per_angstrom

countsXYZ

protected int[] countsXYZ

doDebug

boolean doDebug

originBohr

protected float[] originBohr

stepBohr

protected float[] stepBohr

voxelData

protected float[][][] voxelData

xMax

protected int xMax

xMin

protected int xMin

xyzBohr

protected float[][] xyzBohr

X

protected float[] X

X2

protected float[] X2

yMax

protected int yMax

yMin

protected int yMin

Y

protected float[] Y

Y2

protected float[] Y2

zMax

protected int zMax

zMin

protected int zMin

Z

protected float[] Z

Z2

protected float[] Z2

Method Detail

initialize

protected void initialize(int n)

setMinMax

protected void setMinMax()

setupCoordinates

protected void setupCoordinates(float[] originXYZ, float[] stepsXYZ)

setVolume

protected void setVolume(VolumeDataInterface volumeData, BitSet bsSelected)