HKL_data<> More...

#include <hkl_data.h>

Inheritance diagram for clipper::HKL_data< T >:

Public Member Functions
	HKL_data ()
	null constructor
	HKL_data (const HKL_info &hkl_info)
	constructor: from parent hkl_info
	HKL_data (const HKL_info &hkl_info, const Cell &cell)
	constructor: from parent hkl_info and cell
	HKL_data (const Spacegroup &spacegroup, const Cell &cell, const HKL_sampling &hkl_sampling)
	[CLIPPER2] constructor: from spacegroup, cell and hkl_sampling
	HKL_data (const HKL_data_base &hkl_data)
	[CLIPPER2] constructor: from another HKL_data object
void	init (const HKL_info &hkl_info, const Cell &cell)
	initialiser: from parent hkl_info and cell
void	init (const Spacegroup &spacegroup, const Cell &cell, const HKL_sampling &hkl_sampling)
	[CLIPPER2] initialiser: from spacegroup, cell, and HKL_sampling
void	init (const HKL_data_base &hkl_data)
	[CLIPPER2] initialiser: from another HKL_data object
void	update ()
	update: synchornize info with parent HKL_info
String	type () const
	get data type (a list of names corresponding to the im/export values)
bool	missing (const int &index) const
	check if a data entry in the list is marked as 'missing'
void	set_null (const int &index)
	set data entry in the list to its null value
int	data_size () const
	return number of data elements in this type
String	data_names () const
	return names of data elements in this type
void	data_export (const HKL &hkl, xtype array[]) const
	conversion to array (for I/O)
void	data_import (const HKL &hkl, const xtype array[])
	conversion from array (for I/O)
void	mask (const HKL_data_base &mask)
const T &	operator[] (const HKL_info::HKL_reference_index &i) const
	get data by reflection HKL_reference_index
T &	operator[] (const HKL_info::HKL_reference_index &i)
	set data by reflection HKL_reference_index
T	operator[] (const HKL_info::HKL_reference_coord &ih) const
	get data by HKL_reference_coord
bool	get_data (const HKL_info::HKL_reference_coord &ih, T &data) const
	get data by HKL_reference_coord (returns false if no equivalent hkl)
bool	set_data (const HKL_info::HKL_reference_coord &ih, const T &data)
	set data by HKL_reference_coord (returns false if no equivalent hkl)
const T &	operator[] (const int &index) const
	get data by reflection index
T &	operator[] (const int &index)
	set data by reflection index
T	operator[] (const HKL &hkl) const
	get data by hkl (returns missing if no equivalent hkl)
bool	get_data (const HKL &hkl, T &data) const
	get data by hkl (returns false if no equivalent hkl)
bool	set_data (const HKL &hkl, const T &data)
	set data by hkl (returns false if no equivalent hkl)
template<class C >
void	compute (const C &op)
	Basic computation: fill this data list by function call.
template<class S , class C >
void	compute (const HKL_data< S > &src, const C &op)
	Unary computation: fill this data list by computation from another.
template<class S1 , class S2 , class C >
void	compute (const HKL_data< S1 > &src1, const HKL_data< S2 > &src2, const C &op)
	Binary computation: fill this data list by computation from another.
const HKL_info &	base_hkl_info () const
	get the parent HKL_info object
const Cell &	base_cell () const
	get the parent cell
const ftype	invresolsq (const int &index) const
	get resolution by reflection index (based on true cell)
const Range< ftype >	invresolsq_range () const
	get resolution limits of the list (based on true cell and missing data)
const int	num_obs () const
	get number of observations in this list (based on missing data)
HKL_reference_index	first () const
	return HKL_reference_index pointing to first reflection
HKL_reference_index	first_data () const
	return HKL_reference_index pointing to first non-missing data
HKL_reference_index &	next_data (HKL_reference_index &ih) const
	increment HKL_reference_index to next non-missing data
HKL_data< T > &	operator= (const HKL_data< T > &other)
	assignment operator: copies the data from another list
HKL_data< T > &	operator= (const T &value)
	assignment operator: assigns a single value to the whole list
void	debug () const
Protected Attributes
std::vector< T >	list

Detailed Description

template<class T>
class clipper::HKL_data< T >

HKL_data<>

An actual hkl_data object, containing actual data of type T. This implements the generic interface, and in addition provides type-specific access functions.

Note:: The following methods are inherited from HKL_data_base but are documented here for convenience: base_hkl_info(), base_cell(), invresolsq(), invresolsq_range(), num_obs(), first(), first_data(), next_data().

Constructor & Destructor Documentation

template<class T >

clipper::HKL_data< T >::HKL_data ( const HKL_info & hkl_info ) [explicit]

constructor: from parent hkl_info

Construct the object using a given reflection list and cell.

Parameters:

hkl_info The reflection list object.

References clipper::HKL_info::cell(), and clipper::HKL_info::init().

template<class T >

clipper::HKL_data< T >::HKL_data	(	const HKL_info &	hkl_info,
		const Cell &	cell
	)

constructor: from parent hkl_info and cell

Construct the object using a given reflection list and cell.

Parameters:

hkl_info	The reflection list object.
cell	The unit cell for this datalist.

References clipper::HKL_info::init().

template<class T >

clipper::HKL_data< T >::HKL_data	(	const Spacegroup &	spacegroup,
		const Cell &	cell,
		const HKL_sampling &	hkl_sampling
	)

[CLIPPER2] constructor: from spacegroup, cell and hkl_sampling

Construct the object using a given spacegroup, cell, and sampling.

Parameters:

spacegroup	The spacegroup for this datalist.
cell	The unit cell for this datalist.
hkl_sampling	The reflection list description.

References clipper::HKL_info::init().

template<class T >

clipper::HKL_data< T >::HKL_data ( const HKL_data_base & hkl_data ) [explicit]

[CLIPPER2] constructor: from another HKL_data object

Construct the object using a given HKL_data object. The properties of the object (spacegroup, cell, sampling) are the copied, but the actual data is not.

Parameters:

hkl_data The HKL_data object to provide the data.

References clipper::HKL_info::init().

Member Function Documentation

template<class T >

void clipper::HKL_data< T >::init	(	const HKL_info &	hkl_info,
		const Cell &	cell
	)		`[virtual]`

initialiser: from parent hkl_info and cell

Initialise the object using a given reflection list and cell.

Parameters:

hkl_info	The reflection list object.
cell	The unit cell for this datalist.

Reimplemented from clipper::HKL_data_base.

Reimplemented in clipper::CHKL_data< T >.

References clipper::HKL_info::init().

Referenced by clipper::data::Test_data::Test_data().

template<class T >

void clipper::HKL_data< T >::init	(	const Spacegroup &	spacegroup,
		const Cell &	cell,
		const HKL_sampling &	hkl_sampling
	)		`[virtual]`

[CLIPPER2] initialiser: from spacegroup, cell, and HKL_sampling

Initialise the object using a given spacegroup, cell, and sampling.

Parameters:

spacegroup	The spacegroup for this datalist.
cell	The unit cell for this datalist.
hkl_sampling	The reflection list description.

Reimplemented from clipper::HKL_data_base.

Reimplemented in clipper::CHKL_data< T >.

References clipper::HKL_info::init().

template<class T >

void clipper::HKL_data< T >::init ( const HKL_data_base & hkl_data ) [virtual]

[CLIPPER2] initialiser: from another HKL_data object

Initialise the object using a given HKL_data object. The properties of the object (spacegroup, cell, sampling) are the copied, but the actual data is not.

Parameters:

hkl_data The HKL_data object to provide the data.

Reimplemented from clipper::HKL_data_base.

References clipper::HKL_info::init().

template<class T >

void clipper::HKL_data< T >::update ( ) [virtual]

update: synchornize info with parent HKL_info

The datalist is resized if necessary to match the parent.

Implements clipper::HKL_data_base.

Reimplemented in clipper::CHKL_data< T >.

References clipper::HKL_data< T >::set_null().

Referenced by clipper::CHKL_data< T >::update().

template<class T >

void clipper::HKL_data< T >::mask ( const HKL_data_base & mask ) [virtual]

For each data element, if the corresponding element in mask is missing, then that element in this list is also set to missing.

Parameters:

mask	The list to provide the mask.

Implements clipper::HKL_data_base.

References clipper::HKL_data_base::missing(), and clipper::HKL_data< T >::set_null().

template<class T >

T clipper::HKL_data< T >::operator[] ( const HKL_info::HKL_reference_coord & ih ) const

get data by HKL_reference_coord

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned.

Parameters:

ih	The reference to the HKL.

Returns:: The data, or 'missing'.

References clipper::HKL_info::HKL_reference_coord::friedel(), clipper::HKL_info::HKL_reference_coord::hkl(), clipper::HKL_info::HKL_reference_coord::index(), clipper::HKL_data< T >::set_null(), clipper::HKL_info::HKL_reference_coord::sym(), and clipper::HKL::sym_phase_shift().

template<class T>

bool clipper::HKL_data< T >::get_data	(	const HKL_info::HKL_reference_coord &	ih,
		T &	data
	)		const

get data by HKL_reference_coord (returns false if no equivalent hkl)

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned.

Parameters:

ih	The reference to the HKL.
data	Returned with the value of the data.

Returns:: true if the data was returned.

References clipper::HKL_info::HKL_reference_coord::friedel(), clipper::HKL_info::HKL_reference_coord::hkl(), clipper::HKL_info::HKL_reference_coord::index(), clipper::HKL_data< T >::set_null(), clipper::HKL_info::HKL_reference_coord::sym(), and clipper::HKL::sym_phase_shift().

Referenced by clipper::HKL_data< datatypes::ABCD< float > >::data_export().

template<class T>

bool clipper::HKL_data< T >::set_data	(	const HKL_info::HKL_reference_coord &	ih,
		const T &	data
	)

set data by HKL_reference_coord (returns false if no equivalent hkl)

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and data is set to the supplied values, otherwise the function returns false.

Parameters:

ih	The reference to the HKL.
data	Value of the data to set.

Returns:: true if the data was set.

References clipper::HKL_info::HKL_reference_coord::friedel(), clipper::HKL_info::HKL_reference_coord::hkl(), clipper::HKL_info::HKL_reference_coord::index(), clipper::HKL_info::HKL_reference_coord::sym(), and clipper::HKL::sym_phase_shift().

Referenced by clipper::HKL_data< datatypes::ABCD< float > >::data_import(), and clipper::data::Test_data::Test_data().

template<class T >

T clipper::HKL_data< T >::operator[] ( const HKL & hkl ) const

get data by hkl (returns missing if no equivalent hkl)

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned.

Parameters:

hkl	The reflection HKL.

Returns:: The data, or 'missing'.

References clipper::HKL_info::find_sym(), clipper::HKL_data< T >::set_null(), and clipper::HKL::sym_phase_shift().

template<class T>

bool clipper::HKL_data< T >::get_data	(	const HKL &	hkl,
		T &	data
	)		const

get data by hkl (returns false if no equivalent hkl)

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the supplied datatype is set, otherwise the function returns false.

Parameters:

hkl	The reflection HKL.
data	Returned with the value of the data.

Returns:: true if the data was returned.

References clipper::HKL_info::find_sym(), clipper::HKL_data< T >::set_null(), and clipper::HKL::sym_phase_shift().

template<class T>

bool clipper::HKL_data< T >::set_data	(	const HKL &	hkl,
		const T &	data_
	)

set data by hkl (returns false if no equivalent hkl)

If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and data is set to the supplied values, otherwise the function returns false.

Parameters:

hkl	The reflection HKL.
data	Value of the data to set.

Returns:: true if the data was set.

References clipper::HKL_info::find_sym(), and clipper::HKL::sym_phase_shift().

template<class T>

const ftype clipper::HKL_data< T >::invresolsq ( const int & index ) const

get resolution by reflection index (based on true cell)

Return the resolution of a particular reflection. If the cell of this list closely matches (to within 0.5A) the cell of the parent list, this is a simple lookup, otherwise a metric calculation is required.

Reimplemented from clipper::HKL_data_base.

template<class T>

const Range<ftype> clipper::HKL_data< T >::invresolsq_range ( ) const

get resolution limits of the list (based on true cell and missing data)

Returns:: The high and low resolution limits of the non-missing data.

Reimplemented from clipper::HKL_data_base.

template<class T>

const int clipper::HKL_data< T >::num_obs ( ) const

get number of observations in this list (based on missing data)

Returns:: The number of non-missing data in the object.

Reimplemented from clipper::HKL_data_base.

template<class T>

HKL_reference_index clipper::HKL_data< T >::first ( ) const

return HKL_reference_index pointing to first reflection

Returns:: HKL reference to the first data in this object.

Reimplemented from clipper::HKL_data_base.

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

template<class T>

HKL_reference_index clipper::HKL_data< T >::first_data ( ) const

return HKL_reference_index pointing to first non-missing data

Returns:: HKL reference to the first non-missing data in this object.

Reimplemented from clipper::HKL_data_base.

template<class T>

HKL_reference_index& clipper::HKL_data< T >::next_data ( HKL_reference_index & ih ) const

increment HKL_reference_index to next non-missing data

Parameters:

ih	The HKL reference to increment.

Returns:: HKL reference to the next non-missing data in this object.

Reimplemented from clipper::HKL_data_base.

template<class T>

HKL_data< T > & clipper::HKL_data< T >::operator= ( const HKL_data< T > & other )

assignment operator: copies the data from another list

The data list is copied from the assignment source to the target. If the target does not have a defined HKL_info, then that and the Cell are copied as well. If however the target does have a defined HKL_info the HKL_info objects are compared, and if they do not match an exception is thrown.

Parameters:

other The datalist to copy.