clipper::CHKL_info Class Reference

HKL list and indexing object container. More...

#include <container_hkl.h>

Inheritance diagram for clipper::CHKL_info:

Public Member Functions
	CHKL_info (const String name="", const Spacegroup &spacegroup=NullSpacegroup, const Cell &cell=NullCell, const Resolution &resolution=NullResolution, const bool &generate=false)
	constructor: make null object or top object in tree
	CHKL_info (Container &parent, const String name="", const bool &generate=false)
	constructor: inherit spacegroup, cell and resolution
void	init (const Spacegroup &spacegroup, const Cell &cell, const Resolution &resolution, const bool &generate=false)
	initialiser: supply or inherit spacegroup, cell and resolution
void	generate_hkl_list ()
	synthesize hkl list and update children
void	update ()
	hierarchical update
Public Member Functions inherited from clipper::Container
	Container (const String name="")
	constructor: make null object or top object in a tree
	Container (Container &parent, const String &path)
	constructor: from any other member and a relative path
String	path () const
	get the path of this tree object
String	name () const
	get the name of this tree object
void	set_name (const String &name)
	set the name of this tree object
bool	is_destroyed_with_parent () const
	is this object to be destroyed when parent is destroyed?
void	set_destroyed_with_parent (const bool d=true)
	set this object to be destroyed when parent is destroyed
void	move (const String &path)
	'move' method moves this object to somewhere else in the hierarchy
bool	has_parent () const
	test if this object has a parent
const Container &	parent () const
	get the parent of this object
Container &	parent ()
	get the parent of this object
int	num_children () const
	return number of children
const Container &	child (const int &i) const
	get the i'th child of this object
Container &	child (const int &i)
	get the i'th child of this object
const Container &	ultimate_parent () const
	get the ultimate parent of this object - the top of the tree
Container &	ultimate_parent ()
	get the ultimate parent of this object - the top of the tree
Container *	parent_ptr ()
	get the parent of this object (NULL on fail)
template<class T>
T *	parent_of_type_ptr ()
	search up the tree for a parent of the specified type (NULL on fail)
Container *	find_path_ptr (const String &path)
	find an object using a directory-like path (NULL on fail)
virtual	~Container ()
	destructor: virtual
void	debug ()
Public Member Functions inherited from clipper::HKL_info
	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

Additional Inherited Members
Protected Member Functions inherited from clipper::HKL_info
void	update_hkl_list ()
	finalise reflection list
Protected Attributes inherited from clipper::HKL_info
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

Detailed Description

HKL list and indexing object container.

CHKL_info: This is the reflection list object for reflection data objects to reference in order to identify their data entries.

Constructor & Destructor Documentation

CHKL_info() [1/2]

clipper::CHKL_info::CHKL_info	(	const String	name = "",
		const Spacegroup &	spacegroup = NullSpacegroup,
		const Cell &	cell = NullCell,
		const Resolution &	resolution = NullResolution,
		const bool &	generate = false )

constructor: make null object or top object in tree

Construct and initialise as the top object in a tree.

Parameters

spacegroup	The spacegroup.
cell	The cell.
resolution	The resolution.
generate	Generate reflection list if true.

CHKL_info() [2/2]

clipper::CHKL_info::CHKL_info	(	Container &	parent,
		const String	name = "",
		const bool &	generate = false )

constructor: inherit spacegroup, cell and resolution

The object is constructed at the given location in the hierarchy. An attempt is made to initialise the object using information from its parents in the hierarchy.

Parameters

parent	An object in the hierarchy (usually the parent of the new object).
name	The path from parent to the new object (usually just the name of the new object).

Member Function Documentation

init()

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

initialiser: supply or inherit spacegroup, cell and resolution

An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy.

Parameters

spacegroup	The spacegroup.
cell	The cell.
resolution	The resolution.
generate	Generate reflection list if true.

generate_hkl_list()

void clipper::CHKL_info::generate_hkl_list

(

)

synthesize hkl list and update children

The reflection list is sythesized to match the given spacegroup, cell, and resolution, and a hierarchical update is triggered to update the sizes of the reflection lists for all dependent HKL_data objects.

update()

void clipper::CHKL_info::update ( )

virtual

hierarchical update

Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated.

Reimplemented from clipper::Container.

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

• container_hkl.h
• container_hkl.cpp