symmetry.hpp File Reference

Crystallographic Symmetry. Space Groups. Coordinate Triplets. More...

#include <cstdlib>
#include <array>
#include <algorithm>
#include <functional>
#include <stdexcept>
#include <string>
#include <tuple>
#include <vector>
#include "fail.hpp"

Go to the source code of this file.

Classes
struct	gemmi::Op
struct	gemmi::GroupOps
struct	gemmi::GroupOps::Iter
struct	gemmi::SpaceGroup
struct	gemmi::SpaceGroupAltName
struct	gemmi::spacegroup_tables
struct	gemmi::ReciprocalAsu
struct	std::hash< gemmi::Op >

Namespaces
namespace	gemmi
namespace	std

Enumerations
enum class	gemmi::CrystalSystem : unsigned char {   gemmi::Triclinic =0 , gemmi::Monoclinic , gemmi::Orthorhombic , gemmi::Tetragonal ,   gemmi::Trigonal , gemmi::Hexagonal , gemmi::Cubic }
enum class	gemmi::PointGroup : unsigned char {   gemmi::C1 =0 , gemmi::Ci , gemmi::C2 , gemmi::Cs ,   gemmi::C2h , gemmi::D2 , gemmi::C2v , gemmi::D2h ,   gemmi::C4 , gemmi::S4 , gemmi::C4h , gemmi::D4 ,   gemmi::C4v , gemmi::D2d , gemmi::D4h , gemmi::C3 ,   gemmi::C3i , gemmi::D3 , gemmi::C3v , gemmi::D3d ,   gemmi::C6 , gemmi::C3h , gemmi::C6h , gemmi::D6 ,   gemmi::C6v , gemmi::D3h , gemmi::D6h , gemmi::T ,   gemmi::Th , gemmi::O , gemmi::Td , gemmi::Oh }
enum class	gemmi::Laue : unsigned char {   gemmi::L1 =0 , gemmi::L2m , gemmi::Lmmm , gemmi::L4m ,   gemmi::L4mmm , gemmi::L3 , gemmi::L3m , gemmi::L6m ,   gemmi::L6mmm , gemmi::Lm3 , gemmi::Lm3m }

Functions
bool	gemmi::operator== (const Op &a, const Op &b)
bool	gemmi::operator!= (const Op &a, const Op &b)
Op	gemmi::operator* (const Op &a, const Op &b)
Op &	gemmi::operator*= (Op &a, const Op &b)
GEMMI_DLL Op	gemmi::seitz_to_op (const std::array< std::array< double, 4 >, 4 > &t)
GEMMI_DLL void	gemmi::append_op_fraction (std::string &s, int w)
GEMMI_DLL std::array< int, 4 >	gemmi::parse_triplet_part (const std::string &s, char &notation, double *decimal_fract=nullptr)
GEMMI_DLL Op	gemmi::parse_triplet (const std::string &s, char notation=' ')
std::vector< Op::Tran >	gemmi::centring_vectors (char centring_type)
GroupOps	gemmi::split_centering_vectors (const std::vector< Op > &ops)
GEMMI_DLL GroupOps	gemmi::generators_from_hall (const char *hall)
GroupOps	gemmi::symops_from_hall (const char *hall)
const char *	gemmi::crystal_system_str (CrystalSystem system)
const char *	gemmi::point_group_hm (PointGroup pg)
Laue	gemmi::pointgroup_to_laue (PointGroup pg)
PointGroup	gemmi::laue_to_pointgroup (Laue laue)
const char *	gemmi::laue_class_str (Laue laue)
CrystalSystem	gemmi::crystal_system (Laue laue)
CrystalSystem	gemmi::crystal_system (PointGroup pg)
unsigned char	gemmi::point_group_index_and_category (int space_group_number)
PointGroup	gemmi::point_group (int space_group_number)
bool	gemmi::is_sohncke (int space_group_number)
bool	gemmi::is_enantiomorphic (int space_group_number)
bool	gemmi::is_symmorphic (int space_group_number)
Op::Tran	gemmi::nonzero_inversion_center (int space_group_number)
	Inversion center of the Euclidean normalizer that is not at the origin of reference settings.
GEMMI_DLL const char *	gemmi::get_basisop (int basisop_idx)
Op::Rot	gemmi::centred_to_primitive (char centring_type)
const SpaceGroup *	gemmi::find_spacegroup_by_number (int ccp4) noexcept
const SpaceGroup &	gemmi::get_spacegroup_by_number (int ccp4)
const SpaceGroup &	gemmi::get_spacegroup_reference_setting (int number)
GEMMI_DLL const SpaceGroup *	gemmi::find_spacegroup_by_name (std::string name, double alpha=0., double gamma=0., const char *prefer=nullptr)
	If angles alpha and gamma are provided, they are used to distinguish hexagonal and rhombohedral settings (e.g.
const SpaceGroup &	gemmi::get_spacegroup_by_name (const std::string &name)
const SpaceGroup &	gemmi::get_spacegroup_p1 ()
const SpaceGroup *	gemmi::find_spacegroup_by_ops (const GroupOps &gops)

Detailed Description

Crystallographic Symmetry. Space Groups. Coordinate Triplets.

Definition in file symmetry.hpp.