Package org.jmol.quantum
Class MlpCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.MepCalculation
org.jmol.quantum.MlpCalculation
-
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 -
Method Summary
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
-
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 classMepCalculation
-