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 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, 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

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,
                                java.util.BitSet bsSelected,
                                javax.vecmath.Point3f[] atomCoordAngstroms)

setXYZBohr

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