org.jmol.quantum

Class MlpCalculation

java.lang.Object

org.jmol.quantum.QuantumCalculation

org.jmol.quantum.MepCalculation

org.jmol.quantum.MlpCalculation

All Implemented Interfaces:

MepCalculationInterface

public class MlpCalculation
extends MepCalculation

Nested Class Summary

Nested classes/interfaces inherited from class org.jmol.quantum.QuantumCalculation

QuantumCalculation.QMAtom

Field Summary

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

Fields inherited from class org.jmol.quantum.QuantumCalculation

atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, vd, volume, voxelData, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin

Constructor Summary

Constructors

Constructor and Description
MlpCalculation()

Method Summary

Methods

Modifier and Type	Method and Description
void	assignPotentials(Atom[] atoms, float[] potentials, java.util.BitSet bsAromatic, java.util.BitSet bsCarbonyl, java.util.BitSet bsIgnore, java.lang.String data)

Methods inherited from class org.jmol.quantum.MepCalculation

calculate, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, setup, valueFor

Methods inherited from class org.jmol.quantum.QuantumCalculation

initialize, initializeOnePoint, process, processPoints, setMinMax, setupCoordinates, setXYZBohr

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MlpCalculation

public MlpCalculation()

Method Detail

assignPotentials

public void assignPotentials(Atom[] atoms,
                    float[] potentials,
                    java.util.BitSet bsAromatic,
                    java.util.BitSet bsCarbonyl,
                    java.util.BitSet bsIgnore,
                    java.lang.String data)

Specified by:

assignPotentials in interface MepCalculationInterface

Overrides:

assignPotentials in class MepCalculation