org.jmol.api
public interface QuantumCalculationInterface
Modifier and Type | Method and Description |
---|---|
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) |
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)
void createCube()
float process(Point3f pt)