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
Constructor and Description |
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MlpCalculation() |
Modifier and Type | Method and Description |
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void |
assignPotentials(Atom[] atoms,
float[] potentials,
java.util.BitSet bsAromatic,
java.util.BitSet bsCarbonyl,
java.util.BitSet bsIgnore,
java.lang.String data) |
calculate, getAtomicPotentials, getTabulatedPotential, getValueAtPoint, setup, valueFor
initialize, setupCoordinates
public void assignPotentials(Atom[] atoms, float[] potentials, java.util.BitSet bsAromatic, java.util.BitSet bsCarbonyl, java.util.BitSet bsIgnore, java.lang.String data)
assignPotentials
in interface MepCalculationInterface
assignPotentials
in class MepCalculation