Package org.jmol.quantum
Class MlpCalculation
- java.lang.Object
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- org.jmol.quantum.QuantumCalculation
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- org.jmol.quantum.MepCalculation
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- org.jmol.quantum.MlpCalculation
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public class MlpCalculation extends MepCalculation
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Field Summary
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Fields inherited from class org.jmol.quantum.MepCalculation
distanceMode, E_MINUS_D, E_MINUS_D_OVER_2, htAtomicPotentials, ONE_OVER_D, ONE_OVER_ONE_PLUS_D, resourceName
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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 Constructor Description MlpCalculation()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
assignPotentials(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, java.lang.String data)
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Methods inherited from class org.jmol.quantum.MepCalculation
calculate, createCube, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, set, setup, valueFor
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Methods inherited from class org.jmol.quantum.QuantumCalculation
getIntegration, initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
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Method Detail
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assignPotentials
public void assignPotentials(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, java.lang.String data)
- Overrides:
assignPotentials
in classMepCalculation
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