Anisotropic structure factor calculation by slow summation. More...
#include <sfcalc.h>
Public Member Functions | |
SFcalc_aniso_sum () | |
constructor | |
SFcalc_aniso_sum (HKL_data< datatypes::F_phi< T > > &fphidata, const Atom_list &atoms) | |
constructor: shorthand for constructor+operator | |
bool | operator() (HKL_data< datatypes::F_phi< T > > &fphidata, const Atom_list &atoms) const |
Structure factor calculation function definition. |
Anisotropic structure factor calculation by slow summation.
bool clipper::SFcalc_aniso_sum< T >::operator() | ( | HKL_data< datatypes::F_phi< T > > & | fphidata, | |
const Atom_list & | atoms | |||
) | const [inline, virtual] |
Structure factor calculation function definition.
In the implementations, this function will do the actual structure factor calculation.
fphidata | Fourier coefficients to be calculated. On output this holds the Fourier coefficients corresponding to the atomic model. | |
atoms | The atom selection from which the density is to be calculated. |
Implements clipper::SFcalc_base< T >.
References clipper::Coord_orth::coord_frac(), clipper::Atom::coord_orth(), clipper::HKL::coord_reci_frac(), clipper::HKL::coord_reci_orth(), clipper::AtomShapeFn::f(), clipper::HKL_info::first(), clipper::HKL_info::HKL_reference_index::hkl(), clipper::HKL_info::HKL_reference_index::last(), clipper::HKL_info::HKL_reference_index::next(), clipper::Spacegroup::num_symops(), clipper::RTop_frac::rtop_orth(), clipper::HKL_info::spacegroup(), clipper::Spacegroup::symop(), clipper::Atom::transform(), and clipper::Util::twopi().