Package org.jmol.quantum
Class MepCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.MepCalculation
- Direct Known Subclasses:
MlpCalculation
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate javajs.util.P3[]
private javajs.util.BS
protected int
protected static final int
protected static final int
protected static final int
protected static final int
private float[]
protected String
private Viewer
Fields inherited from class org.jmol.quantum.QuantumCalculation
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, integration, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, volume, voxelData, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
assignPotentials
(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, String data) void
calculate
(VolumeData volumeData, javajs.util.BS bsSelected, javajs.util.P3[] xyz, Atom[] atoms, float[] potentials, int calcType) void
protected void
getAtomicPotentials
(String data, String resourceName) protected float
getTabulatedPotential
(Atom atom) float
getValueAtPoint
(javajs.util.P3 pt) protected void
process()
void
void
setup
(int calcType, float[] potentials, javajs.util.P3[] atomCoordAngstroms, javajs.util.BS bsSelected) float
valueFor
(float x0, float d2, int distanceMode) Methods inherited from class org.jmol.quantum.QuantumCalculation
getIntegration, initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
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Field Details
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ONE_OVER_D
protected static final int ONE_OVER_D- See Also:
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E_MINUS_D_OVER_2
protected static final int E_MINUS_D_OVER_2- See Also:
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ONE_OVER_ONE_PLUS_D
protected static final int ONE_OVER_ONE_PLUS_D- See Also:
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E_MINUS_D
protected static final int E_MINUS_D- See Also:
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distanceMode
protected int distanceMode -
potentials
private float[] potentials -
atomCoordAngstroms
private javajs.util.P3[] atomCoordAngstroms -
bsSelected
private javajs.util.BS bsSelected -
vwr
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htAtomicPotentials
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resourceName
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Constructor Details
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MepCalculation
public MepCalculation()
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Method Details
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set
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assignPotentials
public void assignPotentials(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, String data) - Parameters:
atoms
-potentials
-bsAromatic
-bsCarbonyl
-bsIgnore
-data
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setup
public void setup(int calcType, float[] potentials, javajs.util.P3[] atomCoordAngstroms, javajs.util.BS bsSelected) -
calculate
public void calculate(VolumeData volumeData, javajs.util.BS bsSelected, javajs.util.P3[] xyz, Atom[] atoms, float[] potentials, int calcType) -
getValueAtPoint
public float getValueAtPoint(javajs.util.P3 pt) -
process
protected void process()- Specified by:
process
in classQuantumCalculation
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valueFor
public float valueFor(float x0, float d2, int distanceMode) -
getTabulatedPotential
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getAtomicPotentials
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createCube
public void createCube()- Specified by:
createCube
in classQuantumCalculation
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