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


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 rangeBohr
           
protected  float[] stepBohr
           
protected  QuantumCalculation.QMAtom thisAtom
           
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, java.util.BitSet bsSelected, javax.vecmath.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

rangeBohr

protected float rangeBohr
Constructor Detail

QuantumCalculation

QuantumCalculation()
Method Detail

initialize

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

setupCoordinates

protected void setupCoordinates(float[] originXYZ,
                                float[] stepsXYZ,
                                java.util.BitSet bsSelected,
                                javax.vecmath.Point3f[] atomCoordAngstroms)

setXYZBohr

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