public class MepCalculation extends QuantumCalculation
Modifier and Type | Field and Description |
---|---|
private javajs.util.P3[] |
atomCoordAngstroms |
private BS |
bsSelected |
protected int |
distanceMode |
protected static int |
E_MINUS_D |
protected static int |
E_MINUS_D_OVER_2 |
protected java.util.Map<java.lang.String,java.lang.Object> |
htAtomicPotentials |
protected static int |
ONE_OVER_D |
protected static int |
ONE_OVER_ONE_PLUS_D |
private float[] |
potentials |
protected java.lang.String |
resourceName |
private Viewer |
vwr |
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, vd, volume, voxelData, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
Constructor and Description |
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MepCalculation() |
Modifier and Type | Method and Description |
---|---|
void |
assignPotentials(Atom[] atoms,
float[] potentials,
BS bsAromatic,
BS bsCarbonyl,
BS bsIgnore,
java.lang.String data) |
void |
calculate(VolumeData volumeData,
BS bsSelected,
javajs.util.P3[] xyz,
Atom[] atoms,
float[] potentials,
int calcType) |
void |
createCube() |
protected void |
getAtomicPotentials(java.lang.String data,
java.lang.String resourceName) |
protected float |
getTabulatedPotential(Atom atom) |
float |
getValueAtPoint(javajs.util.P3 pt) |
protected void |
process() |
void |
set(Viewer vwr) |
void |
setup(int calcType,
float[] potentials,
javajs.util.P3[] atomCoordAngstroms,
BS bsSelected) |
float |
valueFor(float x0,
float d2,
int distanceMode) |
initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
protected static final int ONE_OVER_D
protected static final int E_MINUS_D_OVER_2
protected static final int ONE_OVER_ONE_PLUS_D
protected static final int E_MINUS_D
protected int distanceMode
private float[] potentials
private javajs.util.P3[] atomCoordAngstroms
private BS bsSelected
private Viewer vwr
protected java.util.Map<java.lang.String,java.lang.Object> htAtomicPotentials
protected java.lang.String resourceName
public void set(Viewer vwr)
public void assignPotentials(Atom[] atoms, float[] potentials, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, java.lang.String data)
atoms
- potentials
- bsAromatic
- bsCarbonyl
- bsIgnore
- data
- public void setup(int calcType, float[] potentials, javajs.util.P3[] atomCoordAngstroms, BS bsSelected)
public void calculate(VolumeData volumeData, BS bsSelected, javajs.util.P3[] xyz, Atom[] atoms, float[] potentials, int calcType)
public float getValueAtPoint(javajs.util.P3 pt)
protected void process()
process
in class QuantumCalculation
public float valueFor(float x0, float d2, int distanceMode)
protected float getTabulatedPotential(Atom atom)
protected void getAtomicPotentials(java.lang.String data, java.lang.String resourceName)
public void createCube()
createCube
in class QuantumCalculation