clipper::CSpacegroup Class Reference
Spacegroup container. More...
#include <container_types.h>
Inheritance diagram for clipper::CSpacegroup:
Public Member Functions | |
| CSpacegroup (const String name="", const Spacegroup &spgr=NullSpacegroup) | |
| constructor: make null object or top object in tree | |
| CSpacegroup (Container &parent, const String name="", const Spacegroup &spgr=NullSpacegroup) | |
| constructor: make child object | |
| void | init (const Spacegroup &spacegroup_) |
| initialiser: from Spacegroup | |
| 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 | |
| virtual void | update () |
| update: hierarchical content update function | |
| 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::Spacegroup | |
| 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 |
| String | symbol_hall () const |
| String | symbol_hm () const |
| String | symbol_laue () const |
| return the Laue group symbol | |
| void | debug () const |
| Public Member Functions inherited from clipper::Spgr_descr | |
| Spgr_descr () | |
| null constructor | |
| Spgr_descr (const String &symb, TYPE type=Unknown) | |
| constructor: from symbol or operators. | |
| Spgr_descr (const int &num) | |
| constructor: from number. | |
| 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_xhm () const |
| return the extended H-M symbol | |
| String | symbol_hm_ext () const |
| return the extension H-M symbol | |
| Spgr_descr (const Symop_codes &ops) | |
| constructor: from symop list. | |
| const Symop_codes & | generator_ops () const |
| return the generators for the spacegroup | |
| const unsigned int & | hash () const |
| return the hash code for the spacegroup | |
Additional Inherited Members | |
| Public Types inherited from clipper::Spacegroup | |
| 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 Types inherited from clipper::Spgr_descr | |
| enum | TYPE { Hall , HM , XHM , Symops , Number , Unknown } |
| Static Public Member Functions inherited from clipper::Spacegroup | |
| static Spacegroup | p1 () |
| Return P1 spacegroup. | |
| static Spacegroup | null () |
| Return null spacegroup. | |
| Static Public Member Functions inherited from clipper::Spgr_descr | |
| static void | set_preferred (const char &c) |
| set preferred default spacegroup choice | |
| Protected Attributes inherited from clipper::Spgr_descr | |
| unsigned int | hash_ |
| hash code of spacegroup | |
| Symop_codes | generators_ |
| codes for symop generators | |
| Static Protected Attributes inherited from clipper::Spgr_descr | |
| static char | pref_12 = '1' |
| static char | pref_hr = 'H' |
| preferred origin and hex/romb symbols | |
Detailed Description
Spacegroup container.
CSpacegroup: This has a name and a spacegroup. It overrides the base spacegroup for any objects below it.
Member Function Documentation
◆ init()
| void clipper::CSpacegroup::init | ( | const Spacegroup & | spacegroup_ | ) |
initialiser: from Spacegroup
The object is initialised, and children are updated.
- Parameters
-
spacegroup_ The value to give to the contained object.
The documentation for this class was generated from the following files:
- container_types.h
- container_types.cpp
Generated by
1.15.0