SingleConformerAlignment.h File Reference

#include <array>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/dynamic_bitset.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include <RDGeneral/export.h>
#include <GraphMol/MolTransforms/MolTransforms.h>
#include <GraphMol/GaussianShape/ShapeOverlayOptions.h>

Go to the source code of this file.

Classes
struct	RDKit::GaussianShape::SingleConformerAlignment

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::GaussianShape

Functions
RDKIT_GAUSSIANSHAPE_EXPORT double	RDKit::GaussianShape::calcVolAndGrads (const double *ref, const double *refAlphas, int numRefPts, const boost::dynamic_bitset<> *refCarbonRadii, const double *fit, const double *fitAlphas, int numFitPts, const boost::dynamic_bitset<> *fitCarbonRadii, std::vector< double > &gradConverters, const bool useCutoff, const double distCutoff2, const double *quat=nullptr, double *gradients=nullptr)
RDKIT_GAUSSIANSHAPE_EXPORT double	RDKit::GaussianShape::calcVolAndGrads (const double *ref, const double *refAlphas, int numRefPts, const int *refTypes, const double *fit, const double *fitAlphas, int numFitPts, const int *fitTypes, int numFitShape, std::vector< double > &gradConverters, const bool useCutoff, const double distCutoff2, const double *quat, double *gradients)