org.jmol.quantum
Class QuantumCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
- Direct Known Subclasses:
- MepCalculation, MOCalculation
abstract class QuantumCalculation
- extends java.lang.Object
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
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
QuantumCalculation
QuantumCalculation()
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)