public abstract class QuantumCalculation
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
protected int |
atomIndex |
protected static float |
bohr_per_angstrom |
protected javajs.util.BS |
bsExcluded |
protected int[] |
countsXYZ |
protected boolean |
doDebug |
protected int |
firstAtomOffset |
protected float |
integration |
protected int |
nX |
protected int |
nY |
protected int |
nZ |
protected float[] |
originBohr |
protected javajs.util.T3[] |
points |
protected QMAtom[] |
qmAtoms |
protected float |
rangeBohrOrAngstroms |
protected float[] |
stepBohr |
protected QMAtom |
thisAtom |
protected float |
unitFactor |
protected float |
volume |
protected float[][][] |
voxelData |
float[][][] |
voxelDataTemp |
float[] |
X |
float[] |
X2 |
protected float[] |
xBohr |
int |
xMax |
int |
xMin |
float[] |
Y |
float[] |
Y2 |
protected float[] |
yBohr |
int |
yMax |
int |
yMin |
float[] |
Z |
float[] |
Z2 |
protected float[] |
zBohr |
int |
zMax |
int |
zMin |
Constructor and Description |
---|
QuantumCalculation() |
Modifier and Type | Method and Description |
---|---|
abstract void |
createCube() |
float |
getIntegration() |
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 |
initializeOnePoint() |
protected void |
initializeOnePointQC() |
protected abstract void |
process() |
protected void |
processPoints() |
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) |
protected boolean doDebug
protected javajs.util.BS bsExcluded
protected float integration
protected static final float bohr_per_angstrom
protected float[][][] voxelData
public float[][][] voxelDataTemp
protected int[] countsXYZ
protected javajs.util.T3[] points
public int xMin
public int xMax
public int yMin
public int yMax
public int zMin
public int zMax
protected QMAtom[] qmAtoms
protected int atomIndex
protected 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
public float[] X
public float[] Y
public float[] Z
public float[] X2
public float[] Y2
public float[] Z2
protected float rangeBohrOrAngstroms
protected float unitFactor
protected float volume
public float getIntegration()
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 setupCoordinates(float[] originXYZ, float[] stepsXYZ, javajs.util.BS bsSelected, javajs.util.T3[] xyz, Atom[] atoms, javajs.util.T3[] points, boolean renumber)
originXYZ
- stepsXYZ
- bsSelected
- xyz
- full T3[] array -- may be transformed coordinates of Atom[]atoms
- for debugging only -- full Atom[] arraypoints
- renumber
- public float processPt(javajs.util.T3 pt)
protected void processPoints()
protected void initializeOnePoint()
protected void initializeOnePointQC()
protected abstract void process()
protected void setXYZBohr(javajs.util.T3[] points)
private void setXYZBohrI(float[] bohr, int i, int n, javajs.util.T3[] points)
public void setMinMax(int ix)
public abstract void createCube()