#include <spacegroup.h>

Inheritance diagram for clipper::Spacegroup:

Public Types
enum	TYPE { Null, P1 }
	enumeration for fast construction of Null or P1 spacegroup
enum	AXIS { A = 0, B = 1, C = 2 }
	enumeration for cell axes
Public Member Functions
	Spacegroup ()
	null constructor
	Spacegroup (TYPE type)
	constructor: fast constructor for Null or P1 spacegroup
	Spacegroup (const Spgr_descr &spgr_descr)
	constructor: from spacegroup description
void	init (const Spgr_descr &spgr_descr)
	initialiser: from spacegroup description
bool	is_null () const
	test if object has been initialised
const Spgr_descr &	descr () const
	get spacegroup description
const int &	num_symops () const
	get number of symops
const int &	num_primops () const
	get number of primitive symops (identical to num_primitive_symops())
const int &	num_primitive_symops () const
	get number of primitive symops (inc identity and inversion)
const int &	num_centering_symops () const
	get number of centering symops (inc identity)
const int &	num_inversion_symops () const
	get number of inversion symops (inc identity)
const int &	num_primitive_noninversion_symops () const
	get number of primitive non-inversion symops (inc identity)
const Symop &	symop (const int &sym_no) const
	get n'th symop
const Symop &	primitive_symop (const int &sym_no) const
	get n'th primitive symop (identical to symop(sym_no))
const Symop &	inversion_symop (const int &sym_no) const
	get n'th inversion symop (0...1 max)
const Symop &	centering_symop (const int &sym_no) const
	get n'th centering symop (0...3 max)
int	order_of_symmetry_about_axis (const AXIS axis) const
	get the order of rotational symmetry about a given axis
HKL_class	hkl_class (const HKL &hkl) const
	get 'class' of reflection: multiplicity, allowed phase, absence
bool	recip_asu (const HKL &hkl) const
	test if hkl is in default reciprocal ASU
int	product_op (const int &s1, int &s2) const
	get symop number corresponding to the product of two symops
int	inverse_op (const int &s) const
	get symop number corresponding to the inverse of a symop
Coord_frac	asu_max () const
	get map ASU, upper bound
Coord_frac	asu_min () const
	get map ASU, lower bound
bool	invariant_under_change_of_hand () const
	test if change of hand preserves spacegroup
int	spacegroup_number () const
	return the spacegroup number
String	symbol_hall () const
	return the Hall symbol
String	symbol_hm () const
	return the H-M symbol
String	symbol_laue () const
	return the Laue group symbol
void	debug () const
Static Public Member Functions
static Spacegroup	p1 ()
	Return P1 spacegroup.
static Spacegroup	null ()
	Return null spacegroup.

Detailed Description

Spacegroup object.

The spacegroup object is a full description of a spacegroup, including all the most regularly used information in an efficient form. It may be initialised from a clipper::Spgr_descr. This object.

For more details of spacegroup symbols, see Sydney R. Hall & Ralf W. Grosse-Kunstleve 'Concise Space-Group Symbols', http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html

Constructor & Destructor Documentation

clipper::Spacegroup::Spacegroup ( TYPE type ) [explicit]

constructor: fast constructor for Null or P1 spacegroup

Construct null or P1 spacegroup. This is faster than the normal constructor.

Parameters:

type	Spacegroup::Null or Spacegroup::P1

References clipper::Spgr_descr::Spgr_descr().

clipper::Spacegroup::Spacegroup ( const Spgr_descr & spgr_descr ) [explicit]

constructor: from spacegroup description

Construct a spacegroup and initialise with a spacegroup description.

Parameters:

spgr_descr The spacegroup description.

Member Function Documentation

void clipper::Spacegroup::init ( const Spgr_descr & spgr_descr )

initialiser: from spacegroup description

Initialise the spacegroup.

Parameters:

spgr_descr The spacegroup description.

References clipper::Spgr_descr::generator_ops(), clipper::Spgr_descr::generators_, clipper::Spgr_descr::hash(), and clipper::Spgr_descr::hash_.

bool clipper::Spacegroup::is_null ( ) const

test if object has been initialised

Returns:: true if the object has not been initalised.

Referenced by clipper::HKL_info::init(), clipper::HKL_data_base::init(), clipper::CGrid_sampling::init(), clipper::CXmap< T >::init(), clipper::CHKL_info::init(), clipper::Xmap_base::is_null(), and clipper::HKL_info::is_null().

int clipper::Spacegroup::order_of_symmetry_about_axis ( const AXIS axis ) const

get the order of rotational symmetry about a given axis

The number of rotational operators parallel to the specified axis is returned.

Parameters:

axis	The axis, A, B or C.

Returns:: The order of the axis.

HKL_class clipper::Spacegroup::hkl_class ( const HKL & hkl ) const

get 'class' of reflection: multiplicity, allowed phase, absence

The reflection class describes the type of a reflection in a given spacegroup, including centricity, systematic absence, phase restriction, and multiplicity.

This is a shortcut to constructing an HKL_class from the spacegroup and HKL.

Parameters:

hkl	The reflection HKL

Referenced by clipper::HKL_info::generate_hkl_list(), clipper::HKL_info::init(), and clipper::HKL_info::update_hkl_list().

bool clipper::Spacegroup::recip_asu ( const HKL & hkl ) const

test if hkl is in default reciprocal ASU

The reciprocal ASU is chosen from one of 47 optimised functions.

Parameters:

hkl	The HKL to test.

Returns:: true if the HKL is in the ASU.

References clipper::HKL::h(), clipper::HKL::k(), and clipper::HKL::l().

Referenced by clipper::HKL_info::find_sym(), clipper::HKL_info::generate_hkl_list(), and clipper::HKL_info::init().

Coord_frac clipper::Spacegroup::asu_max ( ) const

get map ASU, upper bound

The map ASU is an oblong which contains at least one assymetric unit. It is guaranteed to be contained withing the unit box. The lower limit is always 0,0,0.

Returns:: Fractional coordinate of the upper bound of the ASU.

Coord_frac clipper::Spacegroup::asu_min ( ) const

get map ASU, lower bound

The map ASU is an oblong which contains at least one assymetric unit. It is guaranteed to be contained withing the unit box. The lower limit is always 0,0,0.

Returns:: Fractional coordinate of the lower bound of the ASU.

bool clipper::Spacegroup::invariant_under_change_of_hand ( ) const

test if change of hand preserves spacegroup

Test if hand-change is possible.

Returns:: true if a change of hand preserves the spacegroup.

int clipper::Spacegroup::spacegroup_number ( ) const

return the spacegroup number

The spacegroup number is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve.

Returns:: The spacegroup number, or 0 if unavailable.

Reimplemented from clipper::Spgr_descr.

Referenced by clipper::Test_core::operator()().

String clipper::Spacegroup::symbol_hall ( ) const

return the Hall symbol

The Hall symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve.

Returns:: The Hall symbol, or "Unknown" if unavailable.

Reimplemented from clipper::Spgr_descr.

String clipper::Spacegroup::symbol_hm ( ) const

return the H-M symbol

The H-M symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve.

Returns:: The H-M symbol, or "Unknown" if unavailable.

Reimplemented from clipper::Spgr_descr.

String clipper::Spacegroup::symbol_laue ( ) const

return the Laue group symbol

Returns:: The Laue group symbol. i.e. one of -1, 2/m, 2/mmm, -3, -3m, 4/m, 4/mmm, 6/m, 6/mmm, m-3, m-3m

The documentation for this class was generated from the following files:

spacegroup.h
spacegroup.cpp

Public Types

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation