public class MlpCalculation extends MepCalculation
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, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
Constructor and Description |
---|
MlpCalculation() |
Modifier and Type | Method and Description |
---|---|
void |
assignPotentials(Atom[] atoms,
float[] potentials,
BS bsAromatic,
BS bsCarbonyl,
BS bsIgnore,
java.lang.String data) |
calculate, createCube, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, set, setup, valueFor
initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
public void assignPotentials(Atom[] atoms, float[] potentials, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, java.lang.String data)
assignPotentials
in interface MepCalculationInterface
assignPotentials
in class MepCalculation