Clipper
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HKL list and indexing object container. More...
#include <container_hkl.h>
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 More... | |
CHKL_info (Container &parent, const String name="", const bool &generate=false) | |
constructor: inherit spacegroup, cell and resolution More... | |
void | init (const Spacegroup &spacegroup, const Cell &cell, const Resolution &resolution, const bool &generate=false) |
initialiser: supply or inherit spacegroup, cell and resolution More... | |
void | generate_hkl_list () |
synthesize hkl list and update children More... | |
void | update () |
hierarchical update More... | |
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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 () |
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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 More... | |
void | init (const Spacegroup &spacegroup, const Cell &cell, const Resolution &resolution, const bool &generate=false) |
initialiser: Takes spacegroup, cell, and resolution More... | |
void | init (const Spacegroup &spacegroup, const Cell &cell, const HKL_sampling &hkl_sampling, const bool &generate=true) |
initialiser: Takes spacegroup, cell, and HKL_sampling More... | |
bool | is_null () const |
test if object has been initialised More... | |
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 More... | |
void | add_hkl_list (const std::vector< HKL > &add) |
add new reflections to the list More... | |
int | num_reflections () const |
get number of reflections in the object | |
const HKL & | hkl_of (const int &index) const |
reflection hkl from index More... | |
int | index_of (const HKL &rfl) const |
reflection index from hkl More... | |
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 More... | |
HKL_reference_index | first () const |
return HKL_reference_index pointing to first reflection | |
void | debug () const |
Additional Inherited Members | |
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void | update_hkl_list () |
finalise reflection list More... | |
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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 | |
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.
clipper::CHKL_info::CHKL_info | ( | const String | name = "" , |
const Spacegroup & | spacegroup = NullSpacegroup , |
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const Cell & | cell = NullCell , |
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const Resolution & | resolution = NullResolution , |
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const bool & | generate = false |
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constructor: make null object or top object in tree
Construct and initialise as the top object in a tree.
spacegroup | The spacegroup. |
cell | The cell. |
resolution | The resolution. |
generate | Generate reflection list if true. |
clipper::CHKL_info::CHKL_info | ( | Container & | parent, |
const String | name = "" , |
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const bool & | generate = false |
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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.
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). |
void clipper::CHKL_info::init | ( | const Spacegroup & | spacegroup, |
const Cell & | cell, | ||
const Resolution & | resolution, | ||
const bool & | generate = false |
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) |
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.
spacegroup | The spacegroup. |
cell | The cell. |
resolution | The resolution. |
generate | Generate reflection list if true. |
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.
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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.