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RDKit::GaussianShape::SingleConformerAlignment Member List

This is the complete list of members for RDKit::GaussianShape::SingleConformerAlignment, including all inherited members.

applyQuatTrans(const std::array< double, 7 > &quatTrans) | RDKit::GaussianShape::SingleConformerAlignment |
calcScores(const double *ref, const double *fit, bool includeColor=false) | RDKit::GaussianShape::SingleConformerAlignment |
calcScores(bool includeColor=false) | RDKit::GaussianShape::SingleConformerAlignment |
calcScores(const double shapeOvVol, const double colorOvVol, bool includeColor=true) const | RDKit::GaussianShape::SingleConformerAlignment |
calcVolumeAndGradients(const std::array< double, 7 > &quatTrans, double &shapeOvlpVol, double &colorOvlpVol, std::array< double, 7 > &gradients) | RDKit::GaussianShape::SingleConformerAlignment |
d_distCutoff2 | RDKit::GaussianShape::SingleConformerAlignment |
d_fit | RDKit::GaussianShape::SingleConformerAlignment |
d_fitCarbonRadii | RDKit::GaussianShape::SingleConformerAlignment |
d_fitColorVol | RDKit::GaussianShape::SingleConformerAlignment |
d_fitShapeVol | RDKit::GaussianShape::SingleConformerAlignment |
d_fitTemp | RDKit::GaussianShape::SingleConformerAlignment |
d_fitTypes | RDKit::GaussianShape::SingleConformerAlignment |
d_gradConverters | RDKit::GaussianShape::SingleConformerAlignment |
d_initQuatTrans | RDKit::GaussianShape::SingleConformerAlignment |
d_maxIts | RDKit::GaussianShape::SingleConformerAlignment |
d_mixingParam | RDKit::GaussianShape::SingleConformerAlignment |
d_nFitColor | RDKit::GaussianShape::SingleConformerAlignment |
d_nFitShape | RDKit::GaussianShape::SingleConformerAlignment |
d_nRefColor | RDKit::GaussianShape::SingleConformerAlignment |
d_nRefShape | RDKit::GaussianShape::SingleConformerAlignment |
d_optimMode | RDKit::GaussianShape::SingleConformerAlignment |
d_qStepSize | RDKit::GaussianShape::SingleConformerAlignment |
d_quatTrans | RDKit::GaussianShape::SingleConformerAlignment |
d_ref | RDKit::GaussianShape::SingleConformerAlignment |
d_refCarbonRadii | RDKit::GaussianShape::SingleConformerAlignment |
d_refColorVol | RDKit::GaussianShape::SingleConformerAlignment |
d_refShapeVol | RDKit::GaussianShape::SingleConformerAlignment |
d_refTemp | RDKit::GaussianShape::SingleConformerAlignment |
d_refTypes | RDKit::GaussianShape::SingleConformerAlignment |
d_shapeConvergenceCriterion | RDKit::GaussianShape::SingleConformerAlignment |
d_simAlpha | RDKit::GaussianShape::SingleConformerAlignment |
d_simBeta | RDKit::GaussianShape::SingleConformerAlignment |
d_tStepSize | RDKit::GaussianShape::SingleConformerAlignment |
d_useCutoff | RDKit::GaussianShape::SingleConformerAlignment |
doOverlay(std::array< double, 20 > &scores, unsigned int cycle) | RDKit::GaussianShape::SingleConformerAlignment |
getFinalQuatTrans(RDGeom::Transform3D &xform) const | RDKit::GaussianShape::SingleConformerAlignment |
operator=(const SingleConformerAlignment &other)=delete | RDKit::GaussianShape::SingleConformerAlignment |
operator=(SingleConformerAlignment &&other)=delete | RDKit::GaussianShape::SingleConformerAlignment |
optimise(unsigned int maxIters) | RDKit::GaussianShape::SingleConformerAlignment |
setQuatTrans(const std::array< double, 7 > &quatTrans) | RDKit::GaussianShape::SingleConformerAlignment | inline
SingleConformerAlignment()=delete | RDKit::GaussianShape::SingleConformerAlignment |

SingleConformerAlignment(const std::vector< double > &ref, const int *refTypes, const boost::dynamic_bitset<> *refCarbonRadii, int nRefShape, int nRefColor, double refShapeVol, double refColorVol, const std::vector< double > &fit, const int *fitTypes, const boost::dynamic_bitset<> *fitCarbonRadii, int nFitShape, int nFitColor, double fitShapeVol, double fitColorVol, const std::array< double, 7 > &initQuatTrans, OptimMode optimMode, double simAlpha, double simBeta, double mixingParam, bool useCutoff, double distCutoff, double shapeConvergenceCriterion, unsigned int maxIts)

RDKit::GaussianShape::SingleConformerAlignment

SingleConformerAlignment(const SingleConformerAlignment &other)=delete | RDKit::GaussianShape::SingleConformerAlignment |
SingleConformerAlignment(SingleConformerAlignment &&other)=delete | RDKit::GaussianShape::SingleConformerAlignment |
~SingleConformerAlignment()=default | RDKit::GaussianShape::SingleConformerAlignment |