gemmi::Scaling< Real > Struct Template Reference

#include <scaling.hpp>

Classes
struct	Point

Public Member Functions
	Scaling (const UnitCell &cell_, const SpaceGroup *sg)
void	set_b_overall (const SMat33< double > &b_overall)
SMat33< double >	get_b_overall () const
void	scale_data (AsuData< std::complex< Real > > &asu_data, const AsuData< std::complex< Real > > *mask_data) const
std::complex< Real >	scale_value (const Miller &hkl, std::complex< Real > f_value, std::complex< Real > mask_value)
std::vector< double >	get_parameters () const
void	set_parameters (const std::vector< double > &p)
	set k_overall, k_sol, b_sol, b_star
void	prepare_points (const AsuData< std::complex< Real > > &calc, const AsuData< ValueSigma< Real > > &obs, const AsuData< std::complex< Real > > *mask_data)
double	get_solvent_scale (double stol2) const
double	get_overall_scale_factor (const Miller &hkl) const
void	fit_isotropic_b_approximately ()
void	fit_parameters ()
std::vector< double >	compute_values () const
void	compute_values_and_derivatives (size_t tile_start, size_t tile_size, std::vector< double > &yy, std::vector< double > &dy_da) const

Public Attributes
UnitCell	cell
double	k_overall = 1.
SMat33< double >	b_star {0, 0, 0, 0, 0, 0}
std::vector< Vec6 >	constraint_matrix
bool	use_solvent = false
bool	fix_k_sol = false
bool	fix_b_sol = false
double	k_sol = 0.35
double	b_sol = 46.0
std::vector< Point >	points

Detailed Description

template<typename Real>
struct gemmi::Scaling< Real >

Definition at line 69 of file scaling.hpp.

Constructor & Destructor Documentation

Scaling()

template<typename Real >

gemmi::Scaling< Real >::Scaling ( const UnitCell &  cell_, const SpaceGroup *  sg  )

inline

Definition at line 96 of file scaling.hpp.

Member Function Documentation

set_b_overall()

template<typename Real >

void gemmi::Scaling< Real >::set_b_overall ( const SMat33< double > &  b_overall )

inline

Definition at line 101 of file scaling.hpp.

get_b_overall()

template<typename Real >

SMat33< double > gemmi::Scaling< Real >::get_b_overall ( ) const

inline

Definition at line 104 of file scaling.hpp.

scale_data()

template<typename Real >

void gemmi::Scaling< Real >::scale_data ( AsuData< std::complex< Real > > &  asu_data, const AsuData< std::complex< Real > > *  mask_data  ) const

inline

Definition at line 109 of file scaling.hpp.

scale_value()

template<typename Real >

std::complex< Real > gemmi::Scaling< Real >::scale_value ( const Miller &  hkl, std::complex< Real >  f_value, std::complex< Real >  mask_value  )

inline

Definition at line 127 of file scaling.hpp.

get_parameters()

template<typename Real >

std::vector< double > gemmi::Scaling< Real >::get_parameters ( ) const

inline

Definition at line 136 of file scaling.hpp.

set_parameters()

template<typename Real >

void gemmi::Scaling< Real >::set_parameters ( const std::vector< double > &  p )

inline

set k_overall, k_sol, b_sol, b_star

Definition at line 151 of file scaling.hpp.

prepare_points()

template<typename Real >

void gemmi::Scaling< Real >::prepare_points ( const AsuData< std::complex< Real > > &  calc, const AsuData< ValueSigma< Real > > &  obs, const AsuData< std::complex< Real > > *  mask_data  )

inline

Definition at line 172 of file scaling.hpp.

get_solvent_scale()

template<typename Real >

double gemmi::Scaling< Real >::get_solvent_scale ( double  stol2 ) const

inline

Definition at line 206 of file scaling.hpp.

get_overall_scale_factor()

template<typename Real >

double gemmi::Scaling< Real >::get_overall_scale_factor ( const Miller &  hkl ) const

inline

Definition at line 210 of file scaling.hpp.

fit_isotropic_b_approximately()

template<typename Real >

void gemmi::Scaling< Real >::fit_isotropic_b_approximately ( )

inline

Definition at line 215 of file scaling.hpp.

fit_parameters()

template<typename Real >

void gemmi::Scaling< Real >::fit_parameters ( )

inline

Definition at line 240 of file scaling.hpp.

compute_values()

template<typename Real >

std::vector< double > gemmi::Scaling< Real >::compute_values ( ) const

inline

Definition at line 247 of file scaling.hpp.

compute_values_and_derivatives()

template<typename Real >

void gemmi::Scaling< Real >::compute_values_and_derivatives ( size_t  tile_start, size_t  tile_size, std::vector< double > &  yy, std::vector< double > &  dy_da  ) const

inline

Definition at line 259 of file scaling.hpp.

Member Data Documentation

cell

template<typename Real >

UnitCell gemmi::Scaling< Real >::cell

Definition at line 81 of file scaling.hpp.

k_overall

template<typename Real >

double gemmi::Scaling< Real >::k_overall = 1.

Definition at line 83 of file scaling.hpp.

b_star

template<typename Real >

SMat33<double> gemmi::Scaling< Real >::b_star {0, 0, 0, 0, 0, 0}

Definition at line 85 of file scaling.hpp.

constraint_matrix

template<typename Real >

std::vector<Vec6> gemmi::Scaling< Real >::constraint_matrix

Definition at line 86 of file scaling.hpp.

use_solvent

template<typename Real >

bool gemmi::Scaling< Real >::use_solvent = false

Definition at line 87 of file scaling.hpp.

fix_k_sol

template<typename Real >

bool gemmi::Scaling< Real >::fix_k_sol = false

Definition at line 88 of file scaling.hpp.

fix_b_sol

template<typename Real >

bool gemmi::Scaling< Real >::fix_b_sol = false

Definition at line 89 of file scaling.hpp.

k_sol

template<typename Real >

double gemmi::Scaling< Real >::k_sol = 0.35

Definition at line 91 of file scaling.hpp.

b_sol

template<typename Real >

double gemmi::Scaling< Real >::b_sol = 46.0

Definition at line 92 of file scaling.hpp.

points

template<typename Real >

std::vector<Point> gemmi::Scaling< Real >::points

Definition at line 93 of file scaling.hpp.

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

• /home/wojdyr/gemmi/gemmi/include/gemmi/scaling.hpp