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 TypeFieldDescriptionprotected int
protected static final int
protected static final int
protected static final int
protected static final int
protected String
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, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, String data) void
calculate
(VolumeData volumeData, BS bsSelected, P3[] xyz, Atom[] atoms, float[] potentials, int calcType) void
protected void
getAtomicPotentials
(String data, String resourceName) protected float
getTabulatedPotential
(Atom atom) float
getValueAtPoint
(P3 pt) protected void
process()
void
void
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 -
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, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, String data) - Parameters:
atoms
-potentials
-bsAromatic
-bsCarbonyl
-bsIgnore
-data
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setup
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calculate
public void calculate(VolumeData volumeData, BS bsSelected, P3[] xyz, Atom[] atoms, float[] potentials, int calcType) -
getValueAtPoint
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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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