HKL list container and tree root. More...

#include <hkl_info.h>

Inheritance diagram for clipper::HKL_info:

Classes
class	HKL_reference_base
	HKL reference base class. More...
class	HKL_reference_coord
	HKL reference with coord-like behaviour. More...
class	HKL_reference_index
	HKL reference with index-like behaviour. More...
Public Member Functions
	HKL_info ()
	null constructor
	HKL_info (const Spacegroup &spacegroup, const Cell &cell, const Resolution &resolution, const bool &generate=false)
	constructor: Takes spacegroup, cell, and resolution
void	init (const Spacegroup &spacegroup, const Cell &cell, const Resolution &resolution, const bool &generate=false)
	initialiser: Takes spacegroup, cell, and resolution
void	init (const Spacegroup &spacegroup, const Cell &cell, const HKL_sampling &hkl_sampling, const bool &generate=true)
	initialiser: Takes spacegroup, cell, and HKL_sampling
bool	is_null () const
	test if object has been initialised
const Cell &	cell () const
	get the cell
const Spacegroup &	spacegroup () const
	get the spacegroup
const HKL_sampling &	hkl_sampling () const
	[CLIPPER2] get HKL_sampling
const Resolution &	resolution () const
	get the resolution
void	generate_hkl_list ()
	synthesize hkl list
void	add_hkl_list (const std::vector< HKL > &add)
	add new reflections to the list
int	num_reflections () const
	get number of reflections in the object
const HKL &	hkl_of (const int &index) const
	reflection hkl from index
int	index_of (const HKL &rfl) const
	reflection index from hkl
const ftype32 &	invresolsq (const int &index) const
	get reflection resolution using lookup
const Range< ftype > &	invresolsq_range () const
	get resolution limits of the list
const HKL_class &	hkl_class (const int &index) const
	get reflection class using lookup
HKL	find_sym (const HKL &rfl, int &sym, bool &friedel) const
	find symop no and friedel to bring an HKL into ASU
HKL_reference_index	first () const
	return HKL_reference_index pointing to first reflection
void	debug () const
Protected Member Functions
void	update_hkl_list ()
	finalise reflection list
Protected Attributes
Spacegroup	spacegroup_
	spacegroup
Cell	cell_
	unit cell
HKL_sampling	hkl_sampling_
	hkl sampling
Resolution	resolution_
	resolution limit
std::vector< Isymop >	isymop
	integer symops
std::vector< HKL >	hkl
	the reflection list
std::vector< HKL_class >	hkl_class_lookup
	fast epsilon/centricity lookup table
std::vector< ftype32 >	invresolsq_lookup
	fast resolution lookup table
HKL_lookup	lookup
	fast reflection lookup table
Range< ftype >	invresolsq_range_
	resolution limit of the current reflection list
Friends
class	HKL_info::HKL_reference_base
class	HKL_info::HKL_reference_index
class	HKL_info::HKL_reference_coord

Detailed Description

HKL list container and tree root.

This object contains contains a reflection list, and all the properties on which such a list depends, i.e. spacegroup, cell, resolution. It also keeps a fast reflection lookup list and lookup lists for resolutions and reflection classes.

Constructor & Destructor Documentation

clipper::HKL_info::HKL_info	(	const Spacegroup &	spacegroup,
		const Cell &	cell,
		const Resolution &	resolution,
		const bool &	generate = `false`
	)

constructor: Takes spacegroup, cell, and resolution

Construct and initialise HKL_info object. This updates the spacegroup and cell and clears the reflection list. The resolution is used as a rejection criterion for reflections - no HKL will be stored beyond the given limit. Initially there are no reflections in the reflection list: see generate_hkl_list().

If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available.

Parameters:

spacegroup	The spacegroup.
cell	The unit cell.
resolution	The resolution limit.

References init(), and clipper::Message::message().

Member Function Documentation

void clipper::HKL_info::init	(	const Spacegroup &	spacegroup,
		const Cell &	cell,
		const Resolution &	resolution,
		const bool &	generate = `false`
	)

initialiser: Takes spacegroup, cell, and resolution

Initialise the HKL_info object. This updates the spacegroup and cell and clears the reflection list. The resolution is used as a rejection criterion for reflections - no HKL will be stored beyond the given limit. Initially there are no reflections in the reflection list: see generate_hkl_list().

If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available.

Parameters:

spacegroup	The spacegroup.
cell	The unit cell.
resolution	The resolution limit.
generate	If true, a reflection list will be generated for an ASU.

Reimplemented in clipper::CHKL_info.

References cell(), cell_, generate_hkl_list(), hkl, is_null(), isymop, clipper::Spacegroup::num_symops(), resolution(), resolution_, spacegroup(), spacegroup_, clipper::Spacegroup::symop(), and update_hkl_list().

Referenced by clipper::HKL_data< T >::HKL_data(), HKL_info(), clipper::HKL_data< T >::init(), clipper::CHKL_info::init(), clipper::HKL_data< T >::operator=(), and clipper::data::Test_data::Test_data().

void clipper::HKL_info::init	(	const Spacegroup &	spacegroup,
		const Cell &	cell,
		const HKL_sampling &	hkl_sampling,
		const bool &	generate = `true`
	)

initialiser: Takes spacegroup, cell, and HKL_sampling

Initialise the HKL_info object. This updates the spacegroup and cell and clears the reflection list. The HKL_sampling determines the reflection list.

If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available.

Parameters:

spacegroup	The spacegroup.
cell	The unit cell.
hkl_sampling	The resolution limit.
generate	If true, a reflection list will be generated for an ASU.

References add_hkl_list(), cell(), cell_, clipper::HKL::h(), hkl, clipper::Spacegroup::hkl_class(), clipper::HKL_sampling::hkl_limit(), hkl_sampling(), hkl_sampling_, clipper::HKL_sampling::in_resolution(), clipper::HKL_sampling::is_null(), clipper::Cell::is_null(), clipper::Spacegroup::is_null(), isymop, clipper::HKL::k(), clipper::HKL::l(), clipper::Spacegroup::num_symops(), clipper::Spacegroup::recip_asu(), clipper::HKL_sampling::resolution(), resolution_, spacegroup(), spacegroup_, clipper::Spacegroup::symop(), clipper::HKL_class::sys_abs(), and update_hkl_list().

bool clipper::HKL_info::is_null ( ) const

test if object has been initialised

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

References cell_, clipper::Resolution::is_null(), clipper::Cell::is_null(), clipper::Spacegroup::is_null(), resolution_, and spacegroup_.

Referenced by init(), clipper::CHKL_data< T >::init(), clipper::HKL_data_base::is_null(), and clipper::CHKL_info::update().

void clipper::HKL_info::generate_hkl_list ( )

synthesize hkl list

Using current cell, spacegroup, resolution.

Reimplemented in clipper::CHKL_info.

References clipper::Cell_descr::a(), add_hkl_list(), clipper::Cell_descr::b(), clipper::Cell_descr::c(), cell_, clipper::Cell::descr(), clipper::HKL::h(), hkl, clipper::Spacegroup::hkl_class(), clipper::HKL::invresolsq(), clipper::Resolution::invresolsq_limit(), clipper::HKL::k(), clipper::HKL::l(), clipper::Resolution::limit(), clipper::Spacegroup::recip_asu(), resolution_, spacegroup_, and clipper::HKL_class::sys_abs().

Referenced by init().

void clipper::HKL_info::add_hkl_list ( const std::vector< HKL > & add )

add new reflections to the list

The new HKLs are transformed to the default reciprocal ASU, and added to the reflection list. Duplicates and reflections outside the resoluution limit are ignored. Then the fast lookup tables for HKL, invresolsq, and reflection class are rebuilt.

Parameters: