org.jmol.api
Interface QuantumCalculationInterface

All Known Subinterfaces:

QuantumPlaneCalculationInterface

All Known Implementing Classes:

MOCalculation, NciCalculation

public interface QuantumCalculationInterface

Method Summary

void	createCube()
float	process(javax.vecmath.Point3f pt)
boolean	setupCalculation(VolumeDataInterface volumeData, java.util.BitSet bsSelected, java.util.BitSet bsExclude, java.util.BitSet[] bsMolecules, java.lang.String calculationType, javax.vecmath.Point3f[] atomCoordAngstroms, int firstAtomOffset, java.util.List<int[]> shells, float[][] gaussians, int[][] dfCoefMaps, java.lang.Object slaters, float[] moCoefficients, float[] linearCombination, float[][] coefs, float[] partialCharges, boolean doNormalize, javax.vecmath.Point3f[] points, float[] parameters, int testFlags)

Method Detail

setupCalculation

boolean setupCalculation(VolumeDataInterface volumeData,
                         java.util.BitSet bsSelected,
                         java.util.BitSet bsExclude,
                         java.util.BitSet[] bsMolecules,
                         java.lang.String calculationType,
                         javax.vecmath.Point3f[] atomCoordAngstroms,
                         int firstAtomOffset,
                         java.util.List<int[]> shells,
                         float[][] gaussians,
                         int[][] dfCoefMaps,
                         java.lang.Object slaters,
                         float[] moCoefficients,
                         float[] linearCombination,
                         float[][] coefs,
                         float[] partialCharges,
                         boolean doNormalize,
                         javax.vecmath.Point3f[] points,
                         float[] parameters,
                         int testFlags)

createCube

void createCube()

process

float process(javax.vecmath.Point3f pt)