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)
|
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)