gemmi::StructureFactorCalculator< Table > Class Template Reference

#include <sfcalc.hpp>

Public Types
using	coef_type = typename Table::Coef::coef_type

Public Member Functions
	StructureFactorCalculator (const UnitCell &cell)
void	set_stol2_and_scattering_factors (const Miller &hkl)
double	get_scattering_factor (Element element, signed char charge)
double	dwf_iso (const SmallStructure::Site &site) const
double	dwf_iso (const Atom &atom) const
double	dwf_aniso (const SmallStructure::Site &site, const Vec3 &hkl) const
double	dwf_aniso (const Atom &atom, const Vec3 &hkl) const
template<typename Site >
std::complex< double >	calculate_sf_from_atom_sf (const Fractional &fract, const Site &site, const Miller &hkl, double sf)
template<typename Site >
std::complex< double >	calculate_sf_from_atom (const Fractional &fract, const Site &site, const Miller &hkl)
std::complex< double >	calculate_sf_from_model (const Model &model, const Miller &hkl)
std::complex< double >	calculate_mb_z (const Model &model, const Miller &hkl, bool only_h)
double	mott_bethe_factor () const
std::complex< double >	calculate_sf_from_small_structure (const SmallStructure &small_st, const Miller &hkl)

Public Attributes
Addends	addends

Detailed Description

template<typename Table>
class gemmi::StructureFactorCalculator< Table >

Definition at line 28 of file sfcalc.hpp.

Member Typedef Documentation

coef_type

template<typename Table >

using gemmi::StructureFactorCalculator< Table >::coef_type = typename Table::Coef::coef_type

Definition at line 30 of file sfcalc.hpp.

Constructor & Destructor Documentation

StructureFactorCalculator()

template<typename Table >

gemmi::StructureFactorCalculator< Table >::StructureFactorCalculator ( const UnitCell &  cell )

inline

Definition at line 32 of file sfcalc.hpp.

Member Function Documentation

set_stol2_and_scattering_factors()

template<typename Table >

void gemmi::StructureFactorCalculator< Table >::set_stol2_and_scattering_factors ( const Miller &  hkl )

inline

Definition at line 34 of file sfcalc.hpp.

get_scattering_factor()

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::get_scattering_factor ( Element  element, signed char  charge  )

inline

Definition at line 40 of file sfcalc.hpp.

dwf_iso() [1/2]

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::dwf_iso ( const SmallStructure::Site &  site ) const

inline

Definition at line 51 of file sfcalc.hpp.

dwf_iso() [2/2]

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::dwf_iso ( const Atom &  atom ) const

inline

Definition at line 54 of file sfcalc.hpp.

dwf_aniso() [1/2]

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::dwf_aniso ( const SmallStructure::Site &  site, const Vec3 &  hkl  ) const

inline

Definition at line 62 of file sfcalc.hpp.

dwf_aniso() [2/2]

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::dwf_aniso ( const Atom &  atom, const Vec3 &  hkl  ) const

inline

Definition at line 66 of file sfcalc.hpp.

calculate_sf_from_atom_sf()

template<typename Table >

template<typename Site >

std::complex< double > gemmi::StructureFactorCalculator< Table >::calculate_sf_from_atom_sf ( const Fractional &  fract, const Site &  site, const Miller &  hkl, double  sf  )

inline

Definition at line 72 of file sfcalc.hpp.

calculate_sf_from_atom()

template<typename Table >

template<typename Site >

std::complex< double > gemmi::StructureFactorCalculator< Table >::calculate_sf_from_atom ( const Fractional &  fract, const Site &  site, const Miller &  hkl  )

inline

Definition at line 92 of file sfcalc.hpp.

calculate_sf_from_model()

template<typename Table >

std::complex< double > gemmi::StructureFactorCalculator< Table >::calculate_sf_from_model ( const Model &  model, const Miller &  hkl  )

inline

Definition at line 99 of file sfcalc.hpp.

calculate_mb_z()

template<typename Table >

std::complex< double > gemmi::StructureFactorCalculator< Table >::calculate_mb_z ( const Model &  model, const Miller &  hkl, bool  only_h  )

inline

Definition at line 110 of file sfcalc.hpp.

mott_bethe_factor()

template<typename Table >

double gemmi::StructureFactorCalculator< Table >::mott_bethe_factor ( ) const

inline

Definition at line 122 of file sfcalc.hpp.

calculate_sf_from_small_structure()

template<typename Table >

std::complex< double > gemmi::StructureFactorCalculator< Table >::calculate_sf_from_small_structure ( const SmallStructure &  small_st, const Miller &  hkl  )

inline

Definition at line 128 of file sfcalc.hpp.

Member Data Documentation

addends

template<typename Table >

Addends gemmi::StructureFactorCalculator< Table >::addends

Definition at line 142 of file sfcalc.hpp.

---

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

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