org.jmol.api
Interface QuantumCalculationInterface

All Known Subinterfaces:

QuantumPlaneCalculationInterface

All Known Implementing Classes:

MOCalculation, NciCalculation

public interface QuantumCalculationInterface

Method Summary

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

Method Detail

setupCalculation

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

createCube

void createCube()

process

float process(Point3f pt)