gemmi::GruberVector Struct Reference

#include <cellred.hpp>

Public Member Functions
	GruberVector (const Mat33 &m)
	GruberVector (const std::array< double, 6 > &g6)
	GruberVector (const UnitCell &u, char centring, bool track_change_of_basis=false)
	GruberVector (const UnitCell &u, const SpaceGroup *sg, bool track_change_of_basis=false)
void	set_change_of_basis (const Op &op)
std::array< double, 6 >	parameters () const
std::array< double, 6 >	cell_parameters () const
UnitCell	get_cell () const
SellingVector	selling () const
bool	is_normalized () const
bool	is_buerger (double epsilon=1e-9) const
void	normalize (double eps=1e-9)
bool	buerger_step ()
int	buerger_reduce ()
bool	niggli_step (double epsilon=1e-9)
int	niggli_reduce (double epsilon=1e-9, int iteration_limit=100)
bool	is_niggli (double epsilon=1e-9) const

Public Attributes
double	A
double	B
double	C
double	xi
double	eta
double	zeta
std::unique_ptr< Op >	change_of_basis

Detailed Description

Definition at line 24 of file cellred.hpp.

Constructor & Destructor Documentation

GruberVector() [1/4]

gemmi::GruberVector::GruberVector ( const Mat33 &  m )

inlineexplicit

Definition at line 30 of file cellred.hpp.

GruberVector() [2/4]

gemmi::GruberVector::GruberVector ( const std::array< double, 6 > &  g6 )

inlineexplicit

Definition at line 38 of file cellred.hpp.

GruberVector() [3/4]

gemmi::GruberVector::GruberVector ( const UnitCell &  u, char  centring, bool  track_change_of_basis = false  )

inline

Definition at line 41 of file cellred.hpp.

GruberVector() [4/4]

gemmi::GruberVector::GruberVector ( const UnitCell &  u, const SpaceGroup *  sg, bool  track_change_of_basis = false  )

inline

Definition at line 47 of file cellred.hpp.

Member Function Documentation

set_change_of_basis()

void gemmi::GruberVector::set_change_of_basis ( const Op &  op )

inline

Definition at line 50 of file cellred.hpp.

parameters()

std::array< double, 6 > gemmi::GruberVector::parameters ( ) const

inline

Definition at line 52 of file cellred.hpp.

cell_parameters()

std::array< double, 6 > gemmi::GruberVector::cell_parameters ( ) const

inline

Definition at line 53 of file cellred.hpp.

get_cell()

UnitCell gemmi::GruberVector::get_cell ( ) const

inline

Definition at line 63 of file cellred.hpp.

selling()

SellingVector gemmi::GruberVector::selling ( ) const

inline

Definition at line 398 of file cellred.hpp.

is_normalized()

bool gemmi::GruberVector::is_normalized ( ) const

inline

Definition at line 67 of file cellred.hpp.

is_buerger()

bool gemmi::GruberVector::is_buerger ( double  epsilon = 1e-9 ) const

inline

Definition at line 75 of file cellred.hpp.

normalize()

void gemmi::GruberVector::normalize ( double  eps = 1e-9 )

inline

Definition at line 85 of file cellred.hpp.

buerger_step()

bool gemmi::GruberVector::buerger_step ( )

inline

Definition at line 124 of file cellred.hpp.

buerger_reduce()

int gemmi::GruberVector::buerger_reduce ( )

inline

Definition at line 152 of file cellred.hpp.

niggli_step()

bool gemmi::GruberVector::niggli_step ( double  epsilon = 1e-9 )

inline

Definition at line 180 of file cellred.hpp.

niggli_reduce()

int gemmi::GruberVector::niggli_reduce ( double  epsilon = 1e-9, int  iteration_limit = 100  )

inline

Definition at line 224 of file cellred.hpp.

is_niggli()

bool gemmi::GruberVector::is_niggli ( double  epsilon = 1e-9 ) const

inline

Definition at line 234 of file cellred.hpp.

Member Data Documentation

A

double gemmi::GruberVector::A

Definition at line 26 of file cellred.hpp.

B

double gemmi::GruberVector::B

Definition at line 26 of file cellred.hpp.

C

double gemmi::GruberVector::C

Definition at line 26 of file cellred.hpp.

xi

double gemmi::GruberVector::xi

Definition at line 26 of file cellred.hpp.

eta

double gemmi::GruberVector::eta

Definition at line 26 of file cellred.hpp.

zeta

double gemmi::GruberVector::zeta

Definition at line 26 of file cellred.hpp.

change_of_basis

std::unique_ptr<Op> gemmi::GruberVector::change_of_basis

Definition at line 27 of file cellred.hpp.

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

• include/gemmi/cellred.hpp