gemmi::SolventMasker Struct Reference

#include <solmask.hpp>

Public Member Functions
	SolventMasker (AtomicRadiiSet choice, double constant_r_=0.)
void	set_radii (AtomicRadiiSet choice, double constant_r_=0.)
template<typename T >
void	clear (Grid< T > &grid) const
template<typename T >
void	mask_points (Grid< T > &grid, const Model &model) const
template<typename T >
void	symmetrize (Grid< T > &grid) const
template<typename T >
void	shrink (Grid< T > &grid) const
template<typename T >
void	invert (Grid< T > &grid) const
template<typename T >
int	remove_islands (Grid< T > &grid) const
template<typename T >
void	put_mask_on_grid (Grid< T > &grid, const Model &model) const
void	set_to_zero (Grid< float > &grid, const Model &model) const

Public Attributes
AtomicRadiiSet	atomic_radii_set
bool	ignore_hydrogen
bool	ignore_zero_occupancy_atoms
double	rprobe
double	rshrink
double	island_min_volume
double	constant_r

Detailed Description

Definition at line 208 of file solmask.hpp.

Constructor & Destructor Documentation

SolventMasker()

gemmi::SolventMasker::SolventMasker ( AtomicRadiiSet  choice, double  constant_r_ = 0.  )

inline

Definition at line 217 of file solmask.hpp.

Member Function Documentation

set_radii()

void gemmi::SolventMasker::set_radii ( AtomicRadiiSet  choice, double  constant_r_ = 0.  )

inline

Definition at line 222 of file solmask.hpp.

clear()

template<typename T >

void gemmi::SolventMasker::clear ( Grid< T > &  grid ) const

inline

Definition at line 251 of file solmask.hpp.

mask_points()

template<typename T >

void gemmi::SolventMasker::mask_points ( Grid< T > &  grid, const Model &  model  ) const

inline

Definition at line 253 of file solmask.hpp.

symmetrize()

template<typename T >

void gemmi::SolventMasker::symmetrize ( Grid< T > &  grid ) const

inline

Definition at line 262 of file solmask.hpp.

shrink()

template<typename T >

void gemmi::SolventMasker::shrink ( Grid< T > &  grid ) const

inline

Definition at line 266 of file solmask.hpp.

invert()

template<typename T >

void gemmi::SolventMasker::invert ( Grid< T > &  grid ) const

inline

Definition at line 273 of file solmask.hpp.

remove_islands()

template<typename T >

int gemmi::SolventMasker::remove_islands ( Grid< T > &  grid ) const

inline

Definition at line 281 of file solmask.hpp.

put_mask_on_grid()

template<typename T >

void gemmi::SolventMasker::put_mask_on_grid ( Grid< T > &  grid, const Model &  model  ) const

inline

Definition at line 299 of file solmask.hpp.

set_to_zero()

void gemmi::SolventMasker::set_to_zero ( Grid< float > &  grid, const Model &  model  ) const

inline

Definition at line 308 of file solmask.hpp.

Member Data Documentation

atomic_radii_set

AtomicRadiiSet gemmi::SolventMasker::atomic_radii_set

Definition at line 209 of file solmask.hpp.

ignore_hydrogen

bool gemmi::SolventMasker::ignore_hydrogen

Definition at line 210 of file solmask.hpp.

ignore_zero_occupancy_atoms

bool gemmi::SolventMasker::ignore_zero_occupancy_atoms

Definition at line 211 of file solmask.hpp.

rprobe

double gemmi::SolventMasker::rprobe

Definition at line 212 of file solmask.hpp.

rshrink

double gemmi::SolventMasker::rshrink

Definition at line 213 of file solmask.hpp.

island_min_volume

double gemmi::SolventMasker::island_min_volume

Definition at line 214 of file solmask.hpp.

constant_r

double gemmi::SolventMasker::constant_r

Definition at line 215 of file solmask.hpp.

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

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