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 BS
protected int[]
protected boolean
protected int
protected float
protected int
protected int
protected int
protected float[]
protected T3[]
protected org.jmol.quantum.QMAtom[]
protected float
protected float[]
protected org.jmol.quantum.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, T3[] points) protected void
initialize0
(int nX, int nY, int nZ, T3[] points) protected void
protected void
protected abstract void
process()
protected void
float
void
setMinMax
(int ix) protected void
setupCoordinates
(float[] originXYZ, float[] stepsXYZ, BS bsSelected, T3[] xyz, Atom[] atoms, T3[] points, boolean renumber) protected void
setXYZBohr
(T3[] points)
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Field Details
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doDebug
protected boolean doDebug -
bsExcluded
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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
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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
protected org.jmol.quantum.QMAtom[] qmAtoms -
atomIndex
protected int atomIndex -
thisAtom
protected org.jmol.quantum.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
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
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initialize0
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setupCoordinates
protected void setupCoordinates(float[] originXYZ, float[] stepsXYZ, BS bsSelected, T3[] xyz, Atom[] atoms, 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
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processPoints
protected void processPoints() -
initializeOnePoint
protected void initializeOnePoint() -
initializeOnePointQC
protected void initializeOnePointQC() -
process
protected abstract void process() -
setXYZBohr
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setMinMax
public void setMinMax(int ix) -
createCube
public abstract void createCube()
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