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clipper
core
spacegroup.h
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//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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//L
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//L This library is free software and is distributed under the terms
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//L and conditions of version 2.1 of the GNU Lesser General Public
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//L Licence (LGPL) with the following additional clause:
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//L
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//L `You may also combine or link a "work that uses the Library" to
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//L produce a work containing portions of the Library, and distribute
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//L that work under terms of your choice, provided that you give
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//L prominent notice with each copy of the work that the specified
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//L version of the Library is used in it, and that you include or
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//L provide public access to the complete corresponding
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//L machine-readable source code for the Library including whatever
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//L changes were used in the work. (i.e. If you make changes to the
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//L Library you must distribute those, but you do not need to
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//L distribute source or object code to those portions of the work
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//L not covered by this licence.)'
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//L
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//L Note that this clause grants an additional right and does not impose
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//L any additional restriction, and so does not affect compatibility
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//L with the GNU General Public Licence (GPL). If you wish to negotiate
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//L other terms, please contact the maintainer.
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//L
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//L You can redistribute it and/or modify the library under the terms of
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//L the GNU Lesser General Public License as published by the Free Software
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//L Foundation; either version 2.1 of the License, or (at your option) any
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//L later version.
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//L
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//L This library is distributed in the hope that it will be useful, but
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//L WITHOUT ANY WARRANTY; without even the implied warranty of
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//L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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//L Lesser General Public License for more details.
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//L
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//L You should have received a copy of the CCP4 licence and/or GNU
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//L Lesser General Public License along with this library; if not, write
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//L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
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//L The GNU Lesser General Public can also be obtained by writing to the
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//L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
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//L MA 02111-1307 USA
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/* some code & data converted from CCP4 library symlib.f (various authors) */
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#ifndef CLIPPER_SPACEGROUP
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#define CLIPPER_SPACEGROUP
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#include "symop.h"
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#include "spacegroup_data.h"
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namespace
clipper {
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// forward definitions
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class
HKL;
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class
HKL_class;
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class
Coord_frac;
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class
Spgr_descr
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{
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public
:
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enum
TYPE { Hall, HM, XHM, Symops, Number, Unknown };
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Spgr_descr
();
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explicit
Spgr_descr
(
const
String
& symb, TYPE type = Unknown );
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explicit
Spgr_descr
(
const
int
& num );
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int
spacegroup_number
()
const
;
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String
symbol_hall
()
const
;
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String
symbol_hm
()
const
;
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String
symbol_xhm
()
const
;
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String
symbol_hm_ext
()
const
;
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static
void
set_preferred
(
const
char
& c );
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class
Symop_codes
:
public
std::vector<Symop_code>
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{
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public
:
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void
init_hall
(
const
String
& symb );
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void
init_symops
(
const
String
& symb );
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Symop_codes
expand
()
const
;
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Symop_codes
primitive_noninversion_ops
()
const
;
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Symop_codes
inversion_ops
()
const
;
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Symop_codes
primitive_ops
()
const
;
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Symop_codes
centering_ops
()
const
;
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Symop_codes
laue_ops
()
const
;
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Symop_codes
pgrp_ops
()
const
;
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Symop_codes
patterson_ops
()
const
;
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Symop_codes
generator_ops
()
const
;
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Symop_codes
product
(
const
Symop_codes
& ops2 )
const
;
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unsigned
int
hash
()
const
;
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};
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explicit
Spgr_descr
(
const
Symop_codes
& ops );
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const
Symop_codes
&
generator_ops
()
const
{
return
generators_
; }
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const
unsigned
int
&
hash
()
const
{
return
hash_
; }
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protected
:
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unsigned
int
hash_
;
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Symop_codes
generators_
;
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static
char
pref_12,
pref_hr
;
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};
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// ObjectCache data type
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class
Spgr_cacheobj
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{
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public
:
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typedef
Spgr_descr
Key
;
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Spgr_cacheobj
(
const
Key
& spgr_cachekey );
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bool
matches
(
const
Key
& spgr_cachekey )
const
;
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String
format
()
const
;
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// data
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Key
spgr_cachekey_
;
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int
nsym, nsymn, nsymi, nsymc,
nsymp
;
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int
lgrp
;
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std::vector<Symop>
symops
;
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std::vector<Isymop>
isymops
;
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Vec3<>
asu_min_,
asu_max_
;
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static
Mutex
mutex
;
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};
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class
Spacegroup
:
public
Spgr_descr
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{
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public
:
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enum
TYPE { Null, P1 };
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enum
AXIS
{ A=0, B=1, C=2 };
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Spacegroup
() {};
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explicit
Spacegroup
(
TYPE
type );
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explicit
Spacegroup
(
const
Spgr_descr
& spgr_descr );
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void
init
(
const
Spgr_descr
& spgr_descr );
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bool
is_null
()
const
;
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// methods
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inline
const
Spgr_descr
&
descr
()
const
{
return
(*
this
); }
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inline
const
int
&
num_symops
()
const
{
return
nsym; }
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inline
const
int
&
num_primops
()
const
{
return
num_primitive_symops
(); }
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inline
const
int
&
num_primitive_symops
()
const
{
return
nsymp; }
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inline
const
int
&
num_centering_symops
()
const
{
return
nsymc; }
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inline
const
int
&
num_inversion_symops
()
const
{
return
nsymi; }
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inline
const
int
&
num_primitive_noninversion_symops
()
const
{
return
nsymn;}
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inline
const
Symop
&
symop
(
const
int
& sym_no )
const
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{
return
symops[sym_no]; }
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inline
const
Symop
&
primitive_symop
(
const
int
& sym_no )
const
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{
return
symops[sym_no]; }
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inline
const
Symop
&
inversion_symop
(
const
int
& sym_no )
const
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{
return
symops[nsymn*sym_no]; }
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inline
const
Symop
&
centering_symop
(
const
int
& sym_no )
const
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{
return
symops[nsymp*sym_no]; }
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int
order_of_symmetry_about_axis
(
const
AXIS
axis )
const
;
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HKL_class
hkl_class
(
const
HKL
& hkl )
const
;
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bool
recip_asu
(
const
HKL
& hkl )
const
;
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int
product_op
(
const
int
& s1,
int
& s2 )
const
;
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int
inverse_op
(
const
int
& s )
const
;
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Coord_frac
asu_max
()
const
;
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Coord_frac
asu_min
()
const
;
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bool
invariant_under_change_of_hand
()
const
;
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// inherited functions listed for documentation purposes
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//-- int spacegroup_number() const;
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//-- String symbol_hall() const;
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//-- String symbol_hm() const;
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String
symbol_laue
()
const
;
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static
Spacegroup
p1
() {
return
Spacegroup
( P1 ); }
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static
Spacegroup
null
() {
return
Spacegroup
( Null ); }
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void
debug()
const
;
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private
:
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ObjectCache<Spgr_cacheobj>::Reference
cacheref;
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const
Symop
* symops;
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const
Isymop
* isymops;
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data::ASUfn asufn;
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int
nsym, nsymn, nsymi, nsymc, nsymp;
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};
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}
// namespace clipper
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#endif
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