org.jmol.quantum
abstract class QuantumCalculation extends Object
Modifier and Type | Class and Description |
---|---|
(package private) class |
QuantumCalculation.QMAtom |
Modifier and Type | Field and Description |
---|---|
protected int |
atomIndex |
protected static float |
bohr_per_angstrom |
protected BitSet |
bsExcluded |
protected int[] |
countsXYZ |
protected boolean |
doDebug |
protected int |
firstAtomOffset |
protected int |
nX |
protected int |
nY |
protected int |
nZ |
protected float[] |
originBohr |
protected Point3f[] |
points |
protected QuantumCalculation.QMAtom[] |
qmAtoms |
protected float |
rangeBohrOrAngstroms |
protected float[] |
stepBohr |
protected QuantumCalculation.QMAtom |
thisAtom |
protected float |
unitFactor |
protected float[] |
vd |
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 and Description |
---|
QuantumCalculation() |
Modifier and Type | Method and Description |
---|---|
protected void |
initialize(int nX,
int nY,
int nZ,
Point3f[] points) |
protected void |
initializeOnePoint() |
protected abstract void |
process() |
float |
process(Point3f pt) |
protected void |
processPoints() |
protected void |
setMinMax(int ix) |
protected void |
setupCoordinates(float[] originXYZ,
float[] stepsXYZ,
BitSet bsSelected,
Point3f[] atomCoordAngstroms,
Point3f[] points,
boolean renumber) |
private void |
setXYZBohr(float[] bohr,
int i,
int n,
Point3f[] points) |
protected void |
setXYZBohr(Point3f[] points) |
protected boolean doDebug
protected BitSet bsExcluded
protected static final float bohr_per_angstrom
protected float[][][] voxelData
protected float[] vd
protected int[] countsXYZ
protected Point3f[] points
protected int xMin
protected int xMax
protected int yMin
protected int yMax
protected int zMin
protected int zMax
protected QuantumCalculation.QMAtom[] qmAtoms
protected int atomIndex
protected QuantumCalculation.QMAtom thisAtom
protected int firstAtomOffset
protected float[] xBohr
protected float[] yBohr
protected float[] zBohr
protected float[] originBohr
protected float[] stepBohr
protected int nX
protected int nY
protected int nZ
protected float[] X
protected float[] Y
protected float[] Z
protected float[] X2
protected float[] Y2
protected float[] Z2
protected float rangeBohrOrAngstroms
protected float unitFactor
protected float volume
protected void initialize(int nX, int nY, int nZ, Point3f[] points)
protected void setupCoordinates(float[] originXYZ, float[] stepsXYZ, BitSet bsSelected, Point3f[] atomCoordAngstroms, Point3f[] points, boolean renumber)
public float process(Point3f pt)
protected void processPoints()
protected void initializeOnePoint()
protected abstract void process()
protected void setXYZBohr(Point3f[] points)
private void setXYZBohr(float[] bohr, int i, int n, Point3f[] points)
protected void setMinMax(int ix)