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.Vector shells,
float[][] gaussians,
java.util.Hashtable aoOrdersDF,
int[][] slaterInfo,
float[][] slaterData,
float[] moCoefficients,
float[] nuclearCharges)
|
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.Vector shells,
float[][] gaussians,
java.util.Hashtable aoOrdersDF,
int[][] slaterInfo,
float[][] slaterData,
float[] moCoefficients,
float[] nuclearCharges)
calculateElectronDensity
void calculateElectronDensity(float[] nuclearCharges)