org.jmol.api
Interface MOCalculationInterface

All Known Implementing Classes:
MOCalculation

public interface MOCalculationInterface


Method Summary
 void calculate(VolumeDataInterface volumeData, java.util.BitSet bsSelected, java.lang.String calculationType, javax.vecmath.Point3f[] atomCoordAngstroms, int firstAtomOffset, java.util.List shells, float[][] gaussians, int[][] dfCoefMaps, java.lang.Object slaters, float[] moCoefficients, float[] nuclearCharges, boolean doNormalize)
           
 void calculateElectronDensity(float[] nuclearCharges)
           
 

Method Detail

calculate

void calculate(VolumeDataInterface volumeData,
               java.util.BitSet bsSelected,
               java.lang.String calculationType,
               javax.vecmath.Point3f[] atomCoordAngstroms,
               int firstAtomOffset,
               java.util.List shells,
               float[][] gaussians,
               int[][] dfCoefMaps,
               java.lang.Object slaters,
               float[] moCoefficients,
               float[] nuclearCharges,
               boolean doNormalize)

calculateElectronDensity

void calculateElectronDensity(float[] nuclearCharges)