46#ifndef CLIPPER_SPACEGROUP
47#define CLIPPER_SPACEGROUP
51#include "spacegroup_data.h"
76 enum TYPE { Hall, HM, XHM, Symops, Number, Unknown };
125 unsigned int hash()
const;
149 bool matches(
const Key& spgr_cachekey )
const;
153 int nsym, nsymn, nsymi, nsymc,
nsymp;
208 {
return symops[sym_no]; }
211 {
return symops[sym_no]; }
214 {
return symops[nsymn*sym_no]; }
217 {
return symops[nsymp*sym_no]; }
227 int product_op(
const int& s1,
int& s2 )
const;
258 int nsym, nsymn, nsymi, nsymc, nsymp;
fractional (cell) coordinates
Definition coords.h:343
reflection class
Definition coords.h:87
reflection 'Miller' index
Definition coords.h:146
Integerised symmetry matrix.
Definition symop.h:109
Mutex class: used for locking and unlocking shared resources.
Definition clipper_thread.h:64
ObjectCache reference class.
Definition clipper_memory.h:155
Spacegroup object.
Definition spacegroup.h:173
const Symop & centering_symop(const int &sym_no) const
get n'th centering symop (0...3 max)
Definition spacegroup.h:216
int product_op(const int &s1, int &s2) const
get symop number corresponding to the product of two symops
Definition spacegroup.cpp:922
const int & num_primitive_symops() const
get number of primitive symops (inc identity and inversion)
Definition spacegroup.h:199
int inverse_op(const int &s) const
get symop number corresponding to the inverse of a symop
Definition spacegroup.cpp:930
const Symop & primitive_symop(const int &sym_no) const
get n'th primitive symop (identical to symop(sym_no))
Definition spacegroup.h:210
bool invariant_under_change_of_hand() const
test if change of hand preserves spacegroup
Definition spacegroup.cpp:953
Coord_frac asu_min() const
get map ASU, lower bound
Definition spacegroup.cpp:948
static Spacegroup null()
Return null spacegroup.
Definition spacegroup.h:249
AXIS
enumeration for cell axes
Definition spacegroup.h:178
HKL_class hkl_class(const HKL &hkl) const
get 'class' of reflection: multiplicity, allowed phase, absence
Definition spacegroup.cpp:913
int order_of_symmetry_about_axis(const AXIS axis) const
get the order of rotational symmetry about a given axis
Definition spacegroup.cpp:892
const int & num_primops() const
get number of primitive symops (identical to num_primitive_symops())
Definition spacegroup.h:197
Spacegroup()
null constructor
Definition spacegroup.h:180
TYPE
enumeration for fast construction of Null or P1 spacegroup
Definition spacegroup.h:176
const int & num_primitive_noninversion_symops() const
get number of primitive non-inversion symops (inc identity)
Definition spacegroup.h:205
Coord_frac asu_max() const
get map ASU, upper bound
Definition spacegroup.cpp:941
const Symop & symop(const int &sym_no) const
get n'th symop
Definition spacegroup.h:207
static Spacegroup p1()
Return P1 spacegroup.
Definition spacegroup.h:247
bool is_null() const
test if object has been initialised
Definition spacegroup.cpp:885
bool recip_asu(const HKL &hkl) const
test if hkl is in default reciprocal ASU
Definition spacegroup.cpp:919
const int & num_centering_symops() const
get number of centering symops (inc identity)
Definition spacegroup.h:201
const Spgr_descr & descr() const
get spacegroup description
Definition spacegroup.h:193
const Symop & inversion_symop(const int &sym_no) const
get n'th inversion symop (0...1 max)
Definition spacegroup.h:213
void init(const Spgr_descr &spgr_descr)
initialiser: from spacegroup description
Definition spacegroup.cpp:867
const int & num_symops() const
get number of symops
Definition spacegroup.h:195
String symbol_laue() const
return the Laue group symbol
Definition spacegroup.cpp:965
const int & num_inversion_symops() const
get number of inversion symops (inc identity)
Definition spacegroup.h:203
Definition spacegroup.h:145
Key spgr_cachekey_
spacegroup cachekey
Definition spacegroup.h:152
std::vector< Isymop > isymops
symmetry operators
Definition spacegroup.h:156
static Mutex mutex
thread safety
Definition spacegroup.h:158
std::vector< Symop > symops
symmetry operators
Definition spacegroup.h:155
int nsymp
number of syms: total, primitive
Definition spacegroup.h:153
bool matches(const Key &spgr_cachekey) const
compare entry
Definition spacegroup.cpp:832
int lgrp
Laue group number.
Definition spacegroup.h:154
String format() const
string description
Definition spacegroup.cpp:835
Vec3 asu_max_
real space ASU
Definition spacegroup.h:157
Vector of symop codes and associated methods.
Definition spacegroup.h:98
Symop_codes product(const Symop_codes &ops2) const
return product of this (expanded) list by another (expanded) list
Definition spacegroup.cpp:417
Symop_codes primitive_ops() const
return primitive incl inversion ops (by computation)
Definition spacegroup.cpp:318
void init_symops(const String &symb)
initialise from symops
Definition spacegroup.cpp:260
Symop_codes laue_ops() const
return Laue ops
Definition spacegroup.cpp:342
Symop_codes expand() const
expand (incomplete) list of symops
Definition spacegroup.cpp:268
void init_hall(const String &symb)
initialise from Hall symbol
Definition spacegroup.cpp:93
unsigned int hash() const
return hash code of symop list
Definition spacegroup.cpp:430
Symop_codes generator_ops() const
return minimal list of generator ops
Definition spacegroup.cpp:374
Symop_codes centering_ops() const
return lattice centering ops (by computation)
Definition spacegroup.cpp:332
Symop_codes inversion_ops() const
return inversion ops (by computation)
Definition spacegroup.cpp:306
Symop_codes primitive_noninversion_ops() const
return primitive non-inversion ops (by computation)
Definition spacegroup.cpp:293
Symop_codes pgrp_ops() const
return point group ops
Definition spacegroup.cpp:352
Symop_codes patterson_ops() const
return Patterson ops
Definition spacegroup.cpp:361
spacegroup description
Definition spacegroup.h:74
Spgr_descr()
null constructor
Definition spacegroup.cpp:459
String symbol_hm_ext() const
return the extension H-M symbol
Definition spacegroup.cpp:636
String symbol_hall() const
return the Hall symbol
Definition spacegroup.cpp:601
String symbol_hm() const
return the H-M symbol
Definition spacegroup.cpp:611
int spacegroup_number() const
return the spacegroup number
Definition spacegroup.cpp:591
const unsigned int & hash() const
return the hash code for the spacegroup
Definition spacegroup.h:133
String symbol_xhm() const
return the extended H-M symbol
Definition spacegroup.cpp:621
Symop_codes generators_
codes for symop generators
Definition spacegroup.h:137
static char pref_hr
preferred origin and hex/romb symbols
Definition spacegroup.h:139
const Symop_codes & generator_ops() const
return the generators for the spacegroup
Definition spacegroup.h:131
unsigned int hash_
hash code of spacegroup
Definition spacegroup.h:136
static void set_preferred(const char &c)
set preferred default spacegroup choice
Definition spacegroup.cpp:658
String extension with simple parsing methods.
Definition clipper_types.h:65
Crystallographic symmetry operator.
Definition symop.h:93
3-vector class
Definition clipper_types.h:106