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public interface QuantumCalculationInterface
Method Summary | |
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void |
createCube()
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float |
process(javax.vecmath.Point3f pt)
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boolean |
setupCalculation(VolumeDataInterface volumeData,
java.util.BitSet bsSelected,
java.util.BitSet bsExclude,
java.util.BitSet[] bsMolecules,
java.lang.String calculationType,
javax.vecmath.Point3f[] atomCoordAngstroms,
int firstAtomOffset,
java.util.List<int[]> shells,
float[][] gaussians,
int[][] dfCoefMaps,
java.lang.Object slaters,
float[] moCoefficients,
float[] linearCombination,
float[][] coefs,
float[] partialCharges,
boolean doNormalize,
javax.vecmath.Point3f[] points,
float[] parameters,
int testFlags)
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Method Detail |
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boolean setupCalculation(VolumeDataInterface volumeData, java.util.BitSet bsSelected, java.util.BitSet bsExclude, java.util.BitSet[] bsMolecules, java.lang.String calculationType, javax.vecmath.Point3f[] atomCoordAngstroms, int firstAtomOffset, java.util.List<int[]> shells, float[][] gaussians, int[][] dfCoefMaps, java.lang.Object slaters, float[] moCoefficients, float[] linearCombination, float[][] coefs, float[] partialCharges, boolean doNormalize, javax.vecmath.Point3f[] points, float[] parameters, int testFlags)
void createCube()
float process(javax.vecmath.Point3f pt)
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