MlpCalculation (Jmol 16.3.55 API)

java.lang.Object

org.jmol.quantum.QuantumCalculation

org.jmol.quantum.MepCalculation

org.jmol.quantum.MlpCalculation

public class MlpCalculation extends MepCalculation

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, 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
Constructor Summary

Constructors

Constructor

Description

MlpCalculation()
Method Summary

Modifier and Type

Method

Description

void

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

Methods inherited from class org.jmol.quantum.MepCalculation
calculate, createCube, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, set, setup, valueFor

Methods inherited from class org.jmol.quantum.QuantumCalculation
getIntegration, initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details
- MlpCalculation
  
  public MlpCalculation()
Method Details
- assignPotentials
  
  public void assignPotentials(Atom[] atoms, float[] potentials, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, String data)
  
  Overrides:
  
  assignPotentials in class MepCalculation
  
  Parameters:
  
  atoms -
  
  potentials -
  
  bsAromatic -
  
  bsCarbonyl -
  
  bsIgnore -
  
  data -