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

MlpCalculation()

Method Summary

void	assignPotentials(Atom[] atoms, float[] potentials, BitSet bsAromatic, BitSet bsCarbonyl, BitSet bsIgnore, 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,
                             BitSet bsAromatic,
                             BitSet bsCarbonyl,
                             BitSet bsIgnore,
                             String data)

Specified by:

assignPotentials in interface MepCalculationInterface

Overrides:

assignPotentials in class MepCalculation