org.jmol.quantum
public class MlpCalculation extends MepCalculation
QuantumCalculation.QMAtom
distanceMode, E_MINUS_D, E_MINUS_D_OVER_2, htAtomicPotentials, ONE_OVER_D, ONE_OVER_ONE_PLUS_D, resourceName
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 and Description |
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MlpCalculation() |
Modifier and Type | Method and Description |
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void |
assignPotentials(Atom[] atoms,
float[] potentials,
BitSet bsAromatic,
BitSet bsCarbonyl,
BitSet bsIgnore,
String data) |
calculate, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, setup, valueFor
initialize, initializeOnePoint, process, processPoints, setMinMax, setupCoordinates, setXYZBohr
public void assignPotentials(Atom[] atoms, float[] potentials, BitSet bsAromatic, BitSet bsCarbonyl, BitSet bsIgnore, String data)
assignPotentials
in interface MepCalculationInterface
assignPotentials
in class MepCalculation