RDKit
Open-source cheminformatics and machine learning.
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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) constRDKit::GaussianShape::SingleConformerAlignment
calcVolumeAndGradients(const std::array< double, 7 > &quatTrans, double &shapeOvlpVol, double &colorOvlpVol, std::array< double, 7 > &gradients)RDKit::GaussianShape::SingleConformerAlignment
d_distCutoff2RDKit::GaussianShape::SingleConformerAlignment
d_fitRDKit::GaussianShape::SingleConformerAlignment
d_fitCarbonRadiiRDKit::GaussianShape::SingleConformerAlignment
d_fitColorVolRDKit::GaussianShape::SingleConformerAlignment
d_fitShapeVolRDKit::GaussianShape::SingleConformerAlignment
d_fitTempRDKit::GaussianShape::SingleConformerAlignment
d_fitTypesRDKit::GaussianShape::SingleConformerAlignment
d_gradConvertersRDKit::GaussianShape::SingleConformerAlignment
d_initQuatTransRDKit::GaussianShape::SingleConformerAlignment
d_maxItsRDKit::GaussianShape::SingleConformerAlignment
d_mixingParamRDKit::GaussianShape::SingleConformerAlignment
d_nFitColorRDKit::GaussianShape::SingleConformerAlignment
d_nFitShapeRDKit::GaussianShape::SingleConformerAlignment
d_nRefColorRDKit::GaussianShape::SingleConformerAlignment
d_nRefShapeRDKit::GaussianShape::SingleConformerAlignment
d_optimModeRDKit::GaussianShape::SingleConformerAlignment
d_qStepSizeRDKit::GaussianShape::SingleConformerAlignment
d_quatTransRDKit::GaussianShape::SingleConformerAlignment
d_refRDKit::GaussianShape::SingleConformerAlignment
d_refCarbonRadiiRDKit::GaussianShape::SingleConformerAlignment
d_refColorVolRDKit::GaussianShape::SingleConformerAlignment
d_refShapeVolRDKit::GaussianShape::SingleConformerAlignment
d_refTempRDKit::GaussianShape::SingleConformerAlignment
d_refTypesRDKit::GaussianShape::SingleConformerAlignment
d_shapeConvergenceCriterionRDKit::GaussianShape::SingleConformerAlignment
d_simAlphaRDKit::GaussianShape::SingleConformerAlignment
d_simBetaRDKit::GaussianShape::SingleConformerAlignment
d_tStepSizeRDKit::GaussianShape::SingleConformerAlignment
d_useCutoffRDKit::GaussianShape::SingleConformerAlignment
doOverlay(std::array< double, 20 > &scores, unsigned int cycle)RDKit::GaussianShape::SingleConformerAlignment
getFinalQuatTrans(RDGeom::Transform3D &xform) constRDKit::GaussianShape::SingleConformerAlignment
operator=(const SingleConformerAlignment &other)=deleteRDKit::GaussianShape::SingleConformerAlignment
operator=(SingleConformerAlignment &&other)=deleteRDKit::GaussianShape::SingleConformerAlignment
optimise(unsigned int maxIters)RDKit::GaussianShape::SingleConformerAlignment
setQuatTrans(const std::array< double, 7 > &quatTrans)RDKit::GaussianShape::SingleConformerAlignmentinline
SingleConformerAlignment()=deleteRDKit::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)=deleteRDKit::GaussianShape::SingleConformerAlignment
SingleConformerAlignment(SingleConformerAlignment &&other)=deleteRDKit::GaussianShape::SingleConformerAlignment
~SingleConformerAlignment()=defaultRDKit::GaussianShape::SingleConformerAlignment