Clipper
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Spacegroup container. More...
#include <container_types.h>
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... | |
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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 | |
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 () |
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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_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 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 |
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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_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 | |
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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 | |
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enum | TYPE { Hall, HM, XHM, Symops, Number, Unknown } |
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static Spacegroup | p1 () |
Return P1 spacegroup. | |
static Spacegroup | null () |
Return null spacegroup. | |
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static void | set_preferred (const char &c) |
set preferred default spacegroup choice More... | |
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unsigned int | hash_ |
hash code of spacegroup | |
Symop_codes | generators_ |
codes for symop generators | |
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static char | pref_12 = '1' |
static char | pref_hr = 'H' |
preferred origin and hex/romb symbols | |
Spacegroup container.
CSpacegroup: This has a name and a spacegroup. It overrides the base spacegroup for any objects below it.
void clipper::CSpacegroup::init | ( | const Spacegroup & | spacegroup_ | ) |
initialiser: from Spacegroup
The object is initialised, and children are updated.
spacegroup_ | The value to give to the contained object. |