Package org.jmol.quantum
Class QuantumCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
- Direct Known Subclasses:
MepCalculation
,MOCalculation
,QuantumPlaneCalculation
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Field Summary
FieldsModifier and TypeFieldDescriptionprotected int
protected static final float
protected javajs.util.BS
protected int[]
protected boolean
protected int
protected float
protected int
protected int
protected int
protected float[]
protected javajs.util.T3[]
protected QMAtom[]
protected float
protected float[]
protected QMAtom
protected float
protected float
protected float[][][]
float[][][]
float[]
float[]
protected float[]
int
int
float[]
float[]
protected float[]
int
int
float[]
float[]
protected float[]
int
int
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionabstract void
float
protected void
initialize
(int nX, int nY, int nZ, javajs.util.T3[] points) protected void
initialize0
(int nX, int nY, int nZ, javajs.util.T3[] points) protected void
protected void
protected abstract void
process()
protected void
float
processPt
(javajs.util.T3 pt) void
setMinMax
(int ix) protected void
setupCoordinates
(float[] originXYZ, float[] stepsXYZ, javajs.util.BS bsSelected, javajs.util.T3[] xyz, Atom[] atoms, javajs.util.T3[] points, boolean renumber) protected void
setXYZBohr
(javajs.util.T3[] points) private void
setXYZBohrI
(float[] bohr, int i, int n, javajs.util.T3[] points)
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Field Details
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doDebug
protected boolean doDebug -
bsExcluded
protected javajs.util.BS bsExcluded -
integration
protected float integration -
bohr_per_angstrom
protected static final float bohr_per_angstrom- See Also:
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voxelData
protected float[][][] voxelData -
voxelDataTemp
public float[][][] voxelDataTemp -
countsXYZ
protected int[] countsXYZ -
points
protected javajs.util.T3[] points -
xMin
public int xMin -
xMax
public int xMax -
yMin
public int yMin -
yMax
public int yMax -
zMin
public int zMin -
zMax
public int zMax -
qmAtoms
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atomIndex
protected int atomIndex -
thisAtom
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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
public float[] X -
Y
public float[] Y -
Z
public float[] Z -
X2
public float[] X2 -
Y2
public float[] Y2 -
Z2
public float[] Z2 -
rangeBohrOrAngstroms
protected float rangeBohrOrAngstroms -
unitFactor
protected float unitFactor -
volume
protected float volume
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Constructor Details
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QuantumCalculation
public QuantumCalculation()
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Method Details
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getIntegration
public float getIntegration() -
initialize
protected void initialize(int nX, int nY, int nZ, javajs.util.T3[] points) -
initialize0
protected void initialize0(int nX, int nY, int nZ, javajs.util.T3[] points) -
setupCoordinates
protected void setupCoordinates(float[] originXYZ, float[] stepsXYZ, javajs.util.BS bsSelected, javajs.util.T3[] xyz, Atom[] atoms, javajs.util.T3[] points, boolean renumber) - Parameters:
originXYZ
-stepsXYZ
-bsSelected
-xyz
- full T3[] array -- may be transformed coordinates of Atom[]atoms
- for debugging only -- full Atom[] arraypoints
-renumber
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processPt
public float processPt(javajs.util.T3 pt) -
processPoints
protected void processPoints() -
initializeOnePoint
protected void initializeOnePoint() -
initializeOnePointQC
protected void initializeOnePointQC() -
process
protected abstract void process() -
setXYZBohr
protected void setXYZBohr(javajs.util.T3[] points) -
setXYZBohrI
private void setXYZBohrI(float[] bohr, int i, int n, javajs.util.T3[] points) -
setMinMax
public void setMinMax(int ix) -
createCube
public abstract void createCube()
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