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Public Types | Static Public Member Functions | List of all members
numeric::alignment::QCPKernel< Real > Class Template Reference

#include <QCPKernel.hh>

Public Types

typedef Eigen::Matrix< Real, 3, 1 > Point
 
typedef Eigen::Matrix< Real,
3, Eigen::Dynamic > 
Coords
 
typedef Eigen::Map< CoordsCoordMap
 

Static Public Member Functions

template<typename DerivedA , typename DerivedB >
static void inner_product (Real *A, Real &E0, const Eigen::DenseBase< DerivedA > &first_coords, const Point &first_coords_center_of_mass, const Eigen::DenseBase< DerivedB > &second_coords, const Point &second_coords_center_of_mass)
 
static Real calc_rmsd_Theobald_method (Real *A, Real E0, size_t number_of_atoms, Real *rot_matrix)
 
template<typename DerivedA , typename DerivedB >
static Real calc_coordinate_rmsd (const Eigen::DenseBase< DerivedA > &first_coords, const Eigen::DenseBase< DerivedB > &second_coords)
 
template<typename DerivedA , typename DerivedB >
static Real calc_coordinate_rmsd (const Eigen::DenseBase< DerivedA > &first_coords, const Point &first_coords_center_of_mass, const Eigen::DenseBase< DerivedB > &second_coords, const Point &second_coords_center_of_mass)
 
template<typename DerivedA , typename DerivedB >
static Real calc_coordinate_superposition (const Eigen::DenseBase< DerivedA > &src_coords, const Point &src_center_of_mass, const Eigen::DenseBase< DerivedB > &onto_coords, const Point &onto_center_of_mass, Eigen::Transform< Real, 3, Eigen::Affine > &superposition_transform)
 
template<typename DerivedA , typename DerivedB >
static Real calc_coordinate_superposition (const Eigen::DenseBase< DerivedA > &src_coords, const Eigen::DenseBase< DerivedB > &onto_coords, Eigen::Transform< Real, 3, Eigen::Affine > &superposition_transform)
 

Member Typedef Documentation

template<class Real>
typedef Eigen::Map< Coords > numeric::alignment::QCPKernel< Real >::CoordMap
template<class Real>
typedef Eigen::Matrix< Real, 3, Eigen::Dynamic > numeric::alignment::QCPKernel< Real >::Coords

Member Function Documentation

template<class Real>
template<typename DerivedA , typename DerivedB >
static Real numeric::alignment::QCPKernel< Real >::calc_coordinate_rmsd ( const Eigen::DenseBase< DerivedA > &  first_coords,
const Eigen::DenseBase< DerivedB > &  second_coords 
)
inlinestatic
template<class Real>
template<typename DerivedA , typename DerivedB >
static Real numeric::alignment::QCPKernel< Real >::calc_coordinate_rmsd ( const Eigen::DenseBase< DerivedA > &  first_coords,
const Point first_coords_center_of_mass,
const Eigen::DenseBase< DerivedB > &  second_coords,
const Point second_coords_center_of_mass 
)
inlinestatic
template<class Real>
template<typename DerivedA , typename DerivedB >
static Real numeric::alignment::QCPKernel< Real >::calc_coordinate_superposition ( const Eigen::DenseBase< DerivedA > &  src_coords,
const Point src_center_of_mass,
const Eigen::DenseBase< DerivedB > &  onto_coords,
const Point onto_center_of_mass,
Eigen::Transform< Real, 3, Eigen::Affine > &  superposition_transform 
)
inlinestatic
template<class Real>
template<typename DerivedA , typename DerivedB >
static Real numeric::alignment::QCPKernel< Real >::calc_coordinate_superposition ( const Eigen::DenseBase< DerivedA > &  src_coords,
const Eigen::DenseBase< DerivedB > &  onto_coords,
Eigen::Transform< Real, 3, Eigen::Affine > &  superposition_transform 
)
inlinestatic
template<class Real>
static Real numeric::alignment::QCPKernel< Real >::calc_rmsd_Theobald_method ( Real A,
Real  E0,
size_t  number_of_atoms,
Real rot_matrix 
)
inlinestatic
template<class Real>
template<typename DerivedA , typename DerivedB >
static void numeric::alignment::QCPKernel< Real >::inner_product ( Real A,
Real E0,
const Eigen::DenseBase< DerivedA > &  first_coords,
const Point first_coords_center_of_mass,
const Eigen::DenseBase< DerivedB > &  second_coords,
const Point second_coords_center_of_mass 
)
inlinestatic

The documentation for this class was generated from the following file: