Gemmi C++ API
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Public Types | Public Member Functions | Public Attributes | List of all members
gemmi::DensityCalculator< Table, GReal > Struct Template Reference

#include <dencalc.hpp>

Public Types

using CReal = typename Table::Coef::coef_type
 

Public Member Functions

double requested_grid_spacing () const
 
void set_refmac_compatible_blur (const Model &model)
 
void add_atom_density_to_grid (const Atom &atom)
 
void add_c_contribution_to_grid (const Atom &atom, float c)
 
template<int N>
CReal estimate_radius (const ExpSum< N, CReal > &precal, CReal b) const
 
template<typename Coef >
void do_add_atom_density_to_grid (const Atom &atom, const Coef &coef, float addend)
 
void initialize_grid ()
 
void add_model_density_to_grid (const Model &model)
 
void put_model_density_on_grid (const Model &model)
 
void set_grid_cell_and_spacegroup (const Structure &st)
 
double reciprocal_space_multiplier (double inv_d2) const
 
double mott_bethe_factor (const Miller &hkl) const
 

Public Attributes

Grid< GReal > grid
 
double d_min = 0.
 
double rate = 1.5
 
double blur = 0.
 
float cutoff = 1e-5f
 
Addends addends
 

Detailed Description

template<typename Table, typename GReal>
struct gemmi::DensityCalculator< Table, GReal >

Definition at line 95 of file dencalc.hpp.

Member Typedef Documentation

◆ CReal

template<typename Table , typename GReal >
using gemmi::DensityCalculator< Table, GReal >::CReal = typename Table::Coef::coef_type

Definition at line 97 of file dencalc.hpp.

Member Function Documentation

◆ requested_grid_spacing()

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::requested_grid_spacing ( ) const
inline

Definition at line 109 of file dencalc.hpp.

◆ set_refmac_compatible_blur()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::set_refmac_compatible_blur ( const Model &  model)
inline

Definition at line 111 of file dencalc.hpp.

◆ add_atom_density_to_grid()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::add_atom_density_to_grid ( const Atom &  atom)
inline

Definition at line 120 of file dencalc.hpp.

◆ add_c_contribution_to_grid()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::add_c_contribution_to_grid ( const Atom &  atom,
float  c 
)
inline

Definition at line 127 of file dencalc.hpp.

◆ estimate_radius()

template<typename Table , typename GReal >
template<int N>
CReal gemmi::DensityCalculator< Table, GReal >::estimate_radius ( const ExpSum< N, CReal > &  precal,
CReal  b 
) const
inline

Definition at line 132 of file dencalc.hpp.

◆ do_add_atom_density_to_grid()

template<typename Table , typename GReal >
template<typename Coef >
void gemmi::DensityCalculator< Table, GReal >::do_add_atom_density_to_grid ( const Atom &  atom,
const Coef &  coef,
float  addend 
)
inline

Definition at line 140 of file dencalc.hpp.

◆ initialize_grid()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::initialize_grid ( )
inline

Definition at line 179 of file dencalc.hpp.

◆ add_model_density_to_grid()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::add_model_density_to_grid ( const Model &  model)
inline

Definition at line 191 of file dencalc.hpp.

◆ put_model_density_on_grid()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::put_model_density_on_grid ( const Model &  model)
inline

Definition at line 199 of file dencalc.hpp.

◆ set_grid_cell_and_spacegroup()

template<typename Table , typename GReal >
void gemmi::DensityCalculator< Table, GReal >::set_grid_cell_and_spacegroup ( const Structure &  st)
inline

Definition at line 205 of file dencalc.hpp.

◆ reciprocal_space_multiplier()

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::reciprocal_space_multiplier ( double  inv_d2) const
inline

Definition at line 211 of file dencalc.hpp.

◆ mott_bethe_factor()

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::mott_bethe_factor ( const Miller &  hkl) const
inline

Definition at line 215 of file dencalc.hpp.

Member Data Documentation

◆ grid

template<typename Table , typename GReal >
Grid<GReal> gemmi::DensityCalculator< Table, GReal >::grid

Definition at line 98 of file dencalc.hpp.

◆ d_min

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::d_min = 0.

Definition at line 99 of file dencalc.hpp.

◆ rate

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::rate = 1.5

Definition at line 100 of file dencalc.hpp.

◆ blur

template<typename Table , typename GReal >
double gemmi::DensityCalculator< Table, GReal >::blur = 0.

Definition at line 101 of file dencalc.hpp.

◆ cutoff

template<typename Table , typename GReal >
float gemmi::DensityCalculator< Table, GReal >::cutoff = 1e-5f

Definition at line 102 of file dencalc.hpp.

◆ addends

template<typename Table , typename GReal >
Addends gemmi::DensityCalculator< Table, GReal >::addends

Definition at line 107 of file dencalc.hpp.

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