org.jmol.quantum
Class QuantumCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
- Direct Known Subclasses:
- MepCalculation, MOCalculation, NciCalculation
abstract class QuantumCalculation
- extends java.lang.Object
Method Summary |
protected void |
initialize(int nX,
int nY,
int nZ,
javax.vecmath.Point3f[] points)
|
protected void |
initializeOnePoint()
|
protected abstract void |
process()
|
float |
process(javax.vecmath.Point3f pt)
|
protected void |
processPoints()
|
protected void |
setMinMax(int ix)
|
protected void |
setupCoordinates(float[] originXYZ,
float[] stepsXYZ,
java.util.BitSet bsSelected,
javax.vecmath.Point3f[] atomCoordAngstroms,
javax.vecmath.Point3f[] points,
boolean renumber)
|
private void |
setXYZBohr(float[] bohr,
int i,
int n,
javax.vecmath.Point3f[] points)
|
protected void |
setXYZBohr(javax.vecmath.Point3f[] points)
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
doDebug
protected boolean doDebug
bsExcluded
protected java.util.BitSet bsExcluded
bohr_per_angstrom
protected static final float bohr_per_angstrom
- See Also:
- Constant Field Values
voxelData
protected float[][][] voxelData
vd
protected float[] vd
countsXYZ
protected int[] countsXYZ
points
protected javax.vecmath.Point3f[] points
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
firstAtomOffset
protected int firstAtomOffset
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
QuantumCalculation
QuantumCalculation()
initialize
protected void initialize(int nX,
int nY,
int nZ,
javax.vecmath.Point3f[] points)
setupCoordinates
protected void setupCoordinates(float[] originXYZ,
float[] stepsXYZ,
java.util.BitSet bsSelected,
javax.vecmath.Point3f[] atomCoordAngstroms,
javax.vecmath.Point3f[] points,
boolean renumber)
process
public float process(javax.vecmath.Point3f pt)
processPoints
protected void processPoints()
initializeOnePoint
protected void initializeOnePoint()
process
protected abstract void process()
setXYZBohr
protected void setXYZBohr(javax.vecmath.Point3f[] points)
setXYZBohr
private void setXYZBohr(float[] bohr,
int i,
int n,
javax.vecmath.Point3f[] points)
setMinMax
protected void setMinMax(int ix)