org.jmol.quantum
Class QuantumCalculation

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

abstract class QuantumCalculation
extends java.lang.Object


Field Summary
protected  javax.vecmath.Point3f[] atomCoordAngstroms
           
protected  javax.vecmath.Point3f[] atomCoordBohr
           
protected  int atomIndex
           
protected  java.util.BitSet atomSet
           
protected static float bohr_per_angstrom
           
protected  int[] countsXYZ
           
(package private)  boolean doDebug
           
protected  float[] originBohr
           
protected  float[] stepBohr
           
protected  float[][][] voxelData
           
protected  float[] X
           
protected  float[] X2
           
protected  int xMax
           
protected  int xMin
           
protected  float[][] xyzBohr
           
protected  float[] Y
           
protected  float[] Y2
           
protected  int yMax
           
protected  int yMin
           
protected  float[] Z
           
protected  float[] Z2
           
protected  int zMax
           
protected  int zMin
           
 
Constructor Summary
QuantumCalculation()
           
 
Method Summary
protected  void initialize(int n)
           
protected  void setMinMax()
           
protected  void setupCoordinates(float[] originXYZ, float[] stepsXYZ)
           
protected  void setVolume(VolumeDataInterface volumeData, java.util.BitSet bsSelected)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

doDebug

boolean doDebug

bohr_per_angstrom

protected static final float bohr_per_angstrom
See Also:
Constant Field Values

xyzBohr

protected float[][] xyzBohr

X

protected float[] X

Y

protected float[] Y

Z

protected float[] Z

X2

protected float[] X2

Y2

protected float[] Y2

Z2

protected float[] Z2

atomCoordBohr

protected javax.vecmath.Point3f[] atomCoordBohr

atomCoordAngstroms

protected javax.vecmath.Point3f[] atomCoordAngstroms

atomSet

protected java.util.BitSet atomSet

voxelData

protected float[][][] voxelData

originBohr

protected float[] originBohr

stepBohr

protected float[] stepBohr

countsXYZ

protected int[] countsXYZ

atomIndex

protected int atomIndex

xMin

protected int xMin

xMax

protected int xMax

yMin

protected int yMin

yMax

protected int yMax

zMin

protected int zMin

zMax

protected int zMax
Constructor Detail

QuantumCalculation

QuantumCalculation()
Method Detail

setVolume

protected void setVolume(VolumeDataInterface volumeData,
                         java.util.BitSet bsSelected)

setMinMax

protected void setMinMax()

initialize

protected void initialize(int n)

setupCoordinates

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