gemmi::SmallStructure Struct Reference

#include <small.hpp>

Classes
struct	AtomType
struct	Site

Public Member Functions
std::vector< Site >	get_all_unit_cell_sites () const
void	determine_and_set_spacegroup (const char *order)
const SpaceGroup *	determine_spacegroup_from (char c, GroupOps &gops) const
std::string	check_spacegroup () const
const AtomType *	get_atom_type (const std::string &symbol) const
std::bitset<(size_t) El::END >	present_elements () const
void	remove_hydrogens ()
void	change_occupancies_to_crystallographic (double max_dist=0.4)
void	setup_cell_images ()

Public Attributes
std::string	name
UnitCell	cell
const SpaceGroup *	spacegroup = nullptr
std::string	spacegroup_hm
std::string	spacegroup_hall
int	spacegroup_number = 0
std::vector< std::string >	symops
std::vector< Site >	sites
std::vector< AtomType >	atom_types
double	wavelength = 0.

Detailed Description

Definition at line 38 of file small.hpp.

Member Function Documentation

get_all_unit_cell_sites()

std::vector< SmallStructure::Site > gemmi::SmallStructure::get_all_unit_cell_sites ( ) const

inline

Definition at line 228 of file small.hpp.

determine_and_set_spacegroup()

void gemmi::SmallStructure::determine_and_set_spacegroup ( const char *  order )

inline

Definition at line 85 of file small.hpp.

determine_spacegroup_from()

const SpaceGroup * gemmi::SmallStructure::determine_spacegroup_from ( char  c, GroupOps &  gops  ) const

inline

Definition at line 106 of file small.hpp.

check_spacegroup()

std::string gemmi::SmallStructure::check_spacegroup ( ) const

inline

Definition at line 133 of file small.hpp.

get_atom_type()

const AtomType * gemmi::SmallStructure::get_atom_type ( const std::string &  symbol ) const

inline

Definition at line 179 of file small.hpp.

present_elements()

std::bitset<(size_t) El::END > gemmi::SmallStructure::present_elements ( ) const

inline

Definition at line 187 of file small.hpp.

remove_hydrogens()

void gemmi::SmallStructure::remove_hydrogens ( )

inline

Definition at line 194 of file small.hpp.

change_occupancies_to_crystallographic()

void gemmi::SmallStructure::change_occupancies_to_crystallographic ( double  max_dist = 0.4 )

inline

Definition at line 200 of file small.hpp.

setup_cell_images()

void gemmi::SmallStructure::setup_cell_images ( )

inline

Definition at line 208 of file small.hpp.

Member Data Documentation

name

std::string gemmi::SmallStructure::name

Definition at line 72 of file small.hpp.

cell

UnitCell gemmi::SmallStructure::cell

Definition at line 73 of file small.hpp.

spacegroup

const SpaceGroup* gemmi::SmallStructure::spacegroup = nullptr

Definition at line 74 of file small.hpp.

spacegroup_hm

std::string gemmi::SmallStructure::spacegroup_hm

Definition at line 75 of file small.hpp.

spacegroup_hall

std::string gemmi::SmallStructure::spacegroup_hall

Definition at line 76 of file small.hpp.

spacegroup_number

int gemmi::SmallStructure::spacegroup_number = 0

Definition at line 77 of file small.hpp.

symops

std::vector<std::string> gemmi::SmallStructure::symops

Definition at line 78 of file small.hpp.

sites

std::vector<Site> gemmi::SmallStructure::sites

Definition at line 79 of file small.hpp.

atom_types

std::vector<AtomType> gemmi::SmallStructure::atom_types

Definition at line 80 of file small.hpp.

wavelength

double gemmi::SmallStructure::wavelength = 0.

Definition at line 81 of file small.hpp.

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

• include/gemmi/small.hpp