#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 double *p)
	set k_overall, k_sol, b_sol, b_star

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

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

std::complex< Real >	get_fcalc (const Point &p) const

void	fit_isotropic_b_approximately ()

double	lsq_k_overall () const

void	fit_b_star_approximately ()

double	fit_parameters ()

double	calculate_r_factor () const

double	compute_value (const Point &p) const

double	compute_value_and_derivatives (const Point &p, 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 72 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 98 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 103 of file scaling.hpp.

◆ get_b_overall()

template<typename Real >

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

inline

Definition at line 106 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 111 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 129 of file scaling.hpp.

◆ get_parameters()

template<typename Real >

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

inline

Definition at line 138 of file scaling.hpp.

◆ set_parameters() [1/2]

template<typename Real >

void gemmi::Scaling< Real >::set_parameters ( const double * p )

inline

set k_overall, k_sol, b_sol, b_star

Definition at line 153 of file scaling.hpp.

◆ set_parameters() [2/2]

template<typename Real >

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

inline

Definition at line 174 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 179 of file scaling.hpp.

◆ get_solvent_scale()

template<typename Real >

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

inline

Definition at line 213 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 217 of file scaling.hpp.

◆ get_fcalc()

template<typename Real >

std::complex< Real > gemmi::Scaling< Real >::get_fcalc ( const Point & p ) const

inline

Definition at line 221 of file scaling.hpp.

◆ fit_isotropic_b_approximately()

template<typename Real >

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

inline

Definition at line 228 of file scaling.hpp.

◆ lsq_k_overall()

template<typename Real >

double gemmi::Scaling< Real >::lsq_k_overall ( ) const

inline

Definition at line 253 of file scaling.hpp.

◆ fit_b_star_approximately()

template<typename Real >

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

inline

Definition at line 270 of file scaling.hpp.

◆ fit_parameters()

template<typename Real >

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

inline

Definition at line 300 of file scaling.hpp.

◆ calculate_r_factor()

template<typename Real >

double gemmi::Scaling< Real >::calculate_r_factor ( ) const

inline

Definition at line 305 of file scaling.hpp.

◆ compute_value()

template<typename Real >

double gemmi::Scaling< Real >::compute_value ( const Point & p ) const

inline

Definition at line 316 of file scaling.hpp.

◆ compute_value_and_derivatives()

template<typename Real >

double gemmi::Scaling< Real >::compute_value_and_derivatives	(	const Point &	p,
		std::vector< double > &	dy_da
	)		const

inline

Definition at line 320 of file scaling.hpp.

Member Data Documentation

◆ cell

template<typename Real >

UnitCell gemmi::Scaling< Real >::cell

Definition at line 84 of file scaling.hpp.

◆ k_overall

template<typename Real >

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

Definition at line 86 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 88 of file scaling.hpp.

◆ constraint_matrix

template<typename Real >

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

Definition at line 89 of file scaling.hpp.

◆ use_solvent

template<typename Real >

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

Definition at line 90 of file scaling.hpp.

◆ fix_k_sol

template<typename Real >

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

Definition at line 91 of file scaling.hpp.

◆ fix_b_sol

template<typename Real >

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

Definition at line 92 of file scaling.hpp.

◆ k_sol

template<typename Real >

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

Definition at line 94 of file scaling.hpp.

◆ b_sol

template<typename Real >

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

Definition at line 95 of file scaling.hpp.

◆ points

template<typename Real >

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

Definition at line 96 of file scaling.hpp.

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

include/gemmi/scaling.hpp

Classes

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Scaling()

Member Function Documentation

◆ set_b_overall()

◆ get_b_overall()

◆ scale_data()

◆ scale_value()

◆ get_parameters()

◆ set_parameters() [1/2]

◆ set_parameters() [2/2]

◆ prepare_points()

◆ get_solvent_scale()

◆ get_overall_scale_factor()

◆ get_fcalc()

◆ fit_isotropic_b_approximately()

◆ lsq_k_overall()

◆ fit_b_star_approximately()

◆ fit_parameters()

◆ calculate_r_factor()

◆ compute_value()

◆ compute_value_and_derivatives()

Member Data Documentation

◆ cell

◆ k_overall

◆ b_star

◆ constraint_matrix

◆ use_solvent

◆ fix_k_sol

◆ fix_b_sol

◆ k_sol

◆ b_sol

◆ points