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public interface MOCalculationInterface
Method Summary | |
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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,
boolean doNormalize)
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void |
calculateElectronDensity(float[] nuclearCharges)
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Method Detail |
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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, boolean doNormalize)
void calculateElectronDensity(float[] nuclearCharges)
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