org.jmol.quantum
Class MepCalculation

java.lang.Object
  org.jmol.quantum.QuantumCalculation
      org.jmol.quantum.MepCalculation

All Implemented Interfaces:

MepCalculationInterface

public class MepCalculation
extends QuantumCalculation
implements MepCalculationInterface

Nested Class Summary

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

QuantumCalculation.QMAtom

Field Summary

Fields inherited from class org.jmol.quantum.QuantumCalculation

atomIndex, bohr_per_angstrom, doDebug, nX, nY, nZ, originBohr, qmAtoms, rangeBohr, stepBohr, thisAtom, voxelData, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin

Constructor Summary

MepCalculation()

Method Summary

void	calculate(VolumeDataInterface volumeData, java.util.BitSet bsSelected, javax.vecmath.Point3f[] atomCoordAngstroms, float[] charges)
private void	processMep(float[] charges)

Methods inherited from class org.jmol.quantum.QuantumCalculation

initialize, setupCoordinates

Methods inherited from class java.lang.Object

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

Constructor Detail

MepCalculation

public MepCalculation()

Method Detail

calculate

public void calculate(VolumeDataInterface volumeData,
                      java.util.BitSet bsSelected,
                      javax.vecmath.Point3f[] atomCoordAngstroms,
                      float[] charges)

Specified by:

calculate in interface MepCalculationInterface

processMep

private void processMep(float[] charges)