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, bool allow_negative=false)
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 78 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 80 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 92 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, bool  allow_negative = false  )

inline

Definition at line 94 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 105 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 113 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 118 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 126 of file dencalc.hpp.

initialize_grid()

template<typename Table , typename GReal >

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

inline

Definition at line 165 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 177 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 185 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 192 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 197 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 201 of file dencalc.hpp.

Member Data Documentation

grid

template<typename Table , typename GReal >

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

Definition at line 81 of file dencalc.hpp.

d_min

template<typename Table , typename GReal >

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

Definition at line 82 of file dencalc.hpp.

rate

template<typename Table , typename GReal >

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

Definition at line 83 of file dencalc.hpp.

blur

template<typename Table , typename GReal >

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

Definition at line 84 of file dencalc.hpp.

cutoff

template<typename Table , typename GReal >

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

Definition at line 85 of file dencalc.hpp.

addends

template<typename Table , typename GReal >

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

Definition at line 90 of file dencalc.hpp.

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

• include/gemmi/dencalc.hpp