Clipper
Public Member Functions | List of all members
clipper::CSpacegroup Class Reference

Spacegroup container. More...

#include <container_types.h>

Inheritance diagram for clipper::CSpacegroup:
clipper::Container clipper::Spacegroup clipper::Spgr_descr

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 More...
 
- 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 Containerparent () const
 get the parent of this object
 
Containerparent ()
 get the parent of this object
 
int num_children () const
 return number of children
 
const Containerchild (const int &i) const
 get the i'th child of this object
 
Containerchild (const int &i)
 get the i'th child of this object
 
const Containerultimate_parent () const
 get the ultimate parent of this object - the top of the tree
 
Containerultimate_parent ()
 get the ultimate parent of this object - the top of the tree
 
Containerparent_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)
 
Containerfind_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 More...
 
 Spacegroup (const Spgr_descr &spgr_descr)
 constructor: from spacegroup description More...
 
void init (const Spgr_descr &spgr_descr)
 initialiser: from spacegroup description More...
 
bool is_null () const
 test if object has been initialised More...
 
const Spgr_descrdescr () 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 Symopsymop (const int &sym_no) const
 get n'th symop
 
const Symopprimitive_symop (const int &sym_no) const
 get n'th primitive symop (identical to symop(sym_no))
 
const Symopinversion_symop (const int &sym_no) const
 get n'th inversion symop (0...1 max)
 
const Symopcentering_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 More...
 
HKL_class hkl_class (const HKL &hkl) const
 get 'class' of reflection: multiplicity, allowed phase, absence More...
 
bool recip_asu (const HKL &hkl) const
 test if hkl is in default reciprocal ASU More...
 
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 More...
 
Coord_frac asu_min () const
 get map ASU, lower bound More...
 
bool invariant_under_change_of_hand () const
 test if change of hand preserves spacegroup More...
 
int spacegroup_number () const
 
String symbol_hall () const
 
String symbol_hm () const
 
String symbol_laue () const
 return the Laue group symbol More...
 
void debug () const
 
- Public Member Functions inherited from clipper::Spgr_descr
 Spgr_descr ()
 null constructor More...
 
 Spgr_descr (const String &symb, TYPE type=Unknown)
 constructor: from symbol or operators. More...
 
 Spgr_descr (const int &num)
 constructor: from number. More...
 
int spacegroup_number () const
 return the spacegroup number More...
 
String symbol_hall () const
 return the Hall symbol More...
 
String symbol_hm () const
 return the H-M symbol More...
 
String symbol_xhm () const
 return the extended H-M symbol More...
 
String symbol_hm_ext () const
 return the extension H-M symbol More...
 
 Spgr_descr (const Symop_codes &ops)
 constructor: from symop list. More...
 
const Symop_codesgenerator_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 More...
 
- 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

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: