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java.lang.Objectorg.jmol.quantum.QuantumCalculation
org.jmol.quantum.MepCalculation
org.jmol.quantum.MlpCalculation
public class MlpCalculation
Nested Class Summary |
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Nested classes/interfaces inherited from class org.jmol.quantum.QuantumCalculation |
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QuantumCalculation.QMAtom |
Field Summary |
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Fields inherited from class org.jmol.quantum.MepCalculation |
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distanceMode, E_MINUS_D, E_MINUS_D_OVER_2, htAtomicPotentials, ONE_OVER_D, ONE_OVER_ONE_PLUS_D, resourceName |
Fields inherited from class org.jmol.quantum.QuantumCalculation |
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atomIndex, bohr_per_angstrom, doDebug, nX, nY, nZ, originBohr, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, volume, voxelData, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin |
Constructor Summary | |
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MlpCalculation()
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Method Summary | |
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void |
assignPotentials(Atom[] atoms,
float[] potentials,
java.util.BitSet bsAromatic,
java.util.BitSet bsCarbonyl,
java.util.BitSet bsIgnore,
java.lang.String data)
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Methods inherited from class org.jmol.quantum.MepCalculation |
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calculate, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, setup, valueFor |
Methods inherited from class org.jmol.quantum.QuantumCalculation |
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initialize, setupCoordinates |
Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public MlpCalculation()
Method Detail |
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public void assignPotentials(Atom[] atoms, float[] potentials, java.util.BitSet bsAromatic, java.util.BitSet bsCarbonyl, java.util.BitSet bsIgnore, java.lang.String data)
assignPotentials
in interface MepCalculationInterface
assignPotentials
in class MepCalculation
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