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, 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 and Description |
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MlpCalculation() |
Modifier and Type | Method and Description |
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void |
assignPotentials(Atom[] atoms,
float[] potentials,
javajs.util.BS bsAromatic,
javajs.util.BS bsCarbonyl,
javajs.util.BS bsIgnore,
java.lang.String data) |
calculate, createCube, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, process, set, setup, valueFor
getIntegration, initialize, initialize0, initializeOnePoint, initializeOnePointQC, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
public void assignPotentials(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, java.lang.String data)
assignPotentials
in class MepCalculation