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;
176 enum TYPE { Null, P1 };
189 bool is_null()
const;
197 inline const int&
num_primops()
const {
return num_primitive_symops(); }
208 {
return symops[sym_no]; }
211 {
return symops[sym_no]; }
214 {
return symops[nsymn*sym_no]; }
217 {
return symops[nsymp*sym_no]; }
219 int order_of_symmetry_about_axis(
const AXIS axis )
const;
224 bool recip_asu(
const HKL& hkl )
const;
227 int product_op(
const int& s1,
int& s2 )
const;
229 int inverse_op(
const int& s )
const;
237 bool invariant_under_change_of_hand()
const;
244 String symbol_laue()
const;
258 int nsym, nsymn, nsymi, nsymc, nsymp;
int nsymp
number of syms: total, primitive
Definition: spacegroup.h:153
Symop_codes product(const Symop_codes &ops2) const
return product of this (expanded) list by another (expanded) list
Definition: spacegroup.cpp:417
unsigned int hash() const
return hash code of symop list
Definition: spacegroup.cpp:430
Spacegroup()
null constructor
Definition: spacegroup.h:180
static Spacegroup null()
Return null spacegroup.
Definition: spacegroup.h:249
String symbol_xhm() const
return the extended H-M symbol
Definition: spacegroup.cpp:621
Symop_codes expand() const
expand (incomplete) list of symops
Definition: spacegroup.cpp:268
const Symop & symop(const int &sym_no) const
get n'th symop
Definition: spacegroup.h:207
static Mutex mutex
thread safety
Definition: spacegroup.h:158
reflection class
Definition: coords.h:86
String symbol_hm_ext() const
return the extension H-M symbol
Definition: spacegroup.cpp:636
Symop_codes generators_
codes for symop generators
Definition: spacegroup.h:137
const int & num_primitive_symops() const
get number of primitive symops (inc identity and inversion)
Definition: spacegroup.h:199
const int & num_inversion_symops() const
get number of inversion symops (inc identity)
Definition: spacegroup.h:203
void init_hall(const String &symb)
initialise from Hall symbol
Definition: spacegroup.cpp:93
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
Crystallographic symmetry operator.
Definition: symop.h:92
Spgr_descr()
null constructor
Definition: spacegroup.cpp:459
Vec3 asu_max_
real space ASU
Definition: spacegroup.h:157
fractional (cell) coordinates
Definition: coords.h:342
Symop_codes laue_ops() const
return Laue ops
Definition: spacegroup.cpp:342
spacegroup description
Definition: spacegroup.h:73
const Symop & primitive_symop(const int &sym_no) const
get n'th primitive symop (identical to symop(sym_no))
Definition: spacegroup.h:210
Symop_codes primitive_noninversion_ops() const
return primitive non-inversion ops (by computation)
Definition: spacegroup.cpp:293
AXIS
enumeration for cell axes
Definition: spacegroup.h:178
ObjectCache reference class.
Definition: clipper_memory.h:154
String symbol_hm() const
return the H-M symbol
Definition: spacegroup.cpp:611
Symop_codes inversion_ops() const
return inversion ops (by computation)
Definition: spacegroup.cpp:306
Spacegroup object.
Definition: spacegroup.h:172
int lgrp
Laue group number.
Definition: spacegroup.h:154
Symop_codes patterson_ops() const
return Patterson ops
Definition: spacegroup.cpp:361
const int & num_primops() const
get number of primitive symops (identical to num_primitive_symops())
Definition: spacegroup.h:197
const Spgr_descr & descr() const
get spacegroup description
Definition: spacegroup.h:193
int spacegroup_number() const
return the spacegroup number
Definition: spacegroup.cpp:591
String extension with simple parsing methods.
Definition: clipper_types.h:64
const int & num_primitive_noninversion_symops() const
get number of primitive non-inversion symops (inc identity)
Definition: spacegroup.h:205
std::vector< Symop > symops
symmetry operators
Definition: spacegroup.h:155
Definition: spacegroup.h:144
Key spgr_cachekey_
spacegroup cachekey
Definition: spacegroup.h:152
Symop_codes generator_ops() const
return minimal list of generator ops
Definition: spacegroup.cpp:374
Mutex class: used for locking and unlocking shared resources.
Definition: clipper_thread.h:64
Vector of symop codes and associated methods.
Definition: spacegroup.h:97
static Spacegroup p1()
Return P1 spacegroup.
Definition: spacegroup.h:247
Symop_codes centering_ops() const
return lattice centering ops (by computation)
Definition: spacegroup.cpp:332
const int & num_centering_symops() const
get number of centering symops (inc identity)
Definition: spacegroup.h:201
Symop_codes primitive_ops() const
return primitive incl inversion ops (by computation)
Definition: spacegroup.cpp:318
const Symop & inversion_symop(const int &sym_no) const
get n'th inversion symop (0...1 max)
Definition: spacegroup.h:213
std::vector< Isymop > isymops
symmetry operators
Definition: spacegroup.h:156
const unsigned int & hash() const
return the hash code for the spacegroup
Definition: spacegroup.h:133
const Symop & centering_symop(const int &sym_no) const
get n'th centering symop (0...3 max)
Definition: spacegroup.h:216
Symop_codes pgrp_ops() const
return point group ops
Definition: spacegroup.cpp:352
static char pref_hr
preferred origin and hex/romb symbols
Definition: spacegroup.h:139
String symbol_hall() const
return the Hall symbol
Definition: spacegroup.cpp:601
void init_symops(const String &symb)
initialise from symops
Definition: spacegroup.cpp:260
reflection 'Miller' index
Definition: coords.h:145
Integerised symmetry matrix.
Definition: symop.h:108
static void set_preferred(const char &c)
set preferred default spacegroup choice
Definition: spacegroup.cpp:658
const int & num_symops() const
get number of symops
Definition: spacegroup.h:195