#include <gemmi/sfcalc.hpp>
template<typename Table>
gemmi::StructureFactorCalculator class

Contents

Constructors, destructors, conversion operators

StructureFactorCalculator(const UnitCell& cell)

Public functions

void set_stol2_and_scattering_factors(const Miller& hkl)
auto get_scattering_factor(Element element) -> double
auto dwf_iso(const SmallStructure::Site& site) const -> double
auto dwf_iso(const Atom& atom) const -> double
auto dwf_aniso(const SmallStructure::Site& site, const Vec3& hkl) const -> double
auto dwf_aniso(const Atom& atom, const Vec3& hkl) const -> double
template<typename Site>
auto calculate_sf_from_atom(const Fractional& fract, const Site& site, const Miller& hkl) -> std::complex<double>
auto calculate_sf_from_model(const Model& model, const Miller& hkl) -> std::complex<double>
auto calculate_sf_from_small_structure(const SmallStructure& small, const Miller& hkl) -> std::complex<double>
void set_fprime(El el, double val)
void set_fprime_if_not_set(El el, double val)
auto fprimes() const -> const std::map<El, double>&