spacegroup.h

//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
//L
//L  This library is free software and is distributed under the terms
//L  and conditions of version 2.1 of the GNU Lesser General Public
//L  Licence (LGPL) with the following additional clause:
//L
//L     `You may also combine or link a "work that uses the Library" to
//L     produce a work containing portions of the Library, and distribute
//L     that work under terms of your choice, provided that you give
//L     prominent notice with each copy of the work that the specified
//L     version of the Library is used in it, and that you include or
//L     provide public access to the complete corresponding
//L     machine-readable source code for the Library including whatever
//L     changes were used in the work. (i.e. If you make changes to the
//L     Library you must distribute those, but you do not need to
//L     distribute source or object code to those portions of the work
//L     not covered by this licence.)'
//L
//L  Note that this clause grants an additional right and does not impose
//L  any additional restriction, and so does not affect compatibility
//L  with the GNU General Public Licence (GPL). If you wish to negotiate
//L  other terms, please contact the maintainer.
//L
//L  You can redistribute it and/or modify the library under the terms of
//L  the GNU Lesser General Public License as published by the Free Software
//L  Foundation; either version 2.1 of the License, or (at your option) any
//L  later version.
//L
//L  This library is distributed in the hope that it will be useful, but
//L  WITHOUT ANY WARRANTY; without even the implied warranty of
//L  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
//L  Lesser General Public License for more details.
//L
//L  You should have received a copy of the CCP4 licence and/or GNU
//L  Lesser General Public License along with this library; if not, write
//L  to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
//L  The GNU Lesser General Public can also be obtained by writing to the
//L  Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
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/* some code & data converted from CCP4 library symlib.f (various authors) */


#ifndef CLIPPER_SPACEGROUP
#define CLIPPER_SPACEGROUP


#include "symop.h"
#include "spacegroup_data.h"


namespace clipper {

  // forward definitions
  class HKL;
  class HKL_class;
  class Coord_frac;



  class Spgr_descr
  {
  public:
    enum TYPE { Hall, HM, XHM, Symops, Number, Unknown };
    Spgr_descr();
    explicit Spgr_descr( const String& symb, TYPE type = Unknown );
    explicit Spgr_descr( const int& num );
    int spacegroup_number() const;
    String symbol_hall() const;
    String symbol_hm() const;
    String symbol_xhm() const;
    String symbol_hm_ext() const;
    static void set_preferred( const char& c );

    class Symop_codes : public std::vector<Symop_code>
    {
    public:
      void init_hall( const String& symb );
      void init_symops( const String& symb );
      Symop_codes expand() const;
      Symop_codes primitive_noninversion_ops() const;
      Symop_codes inversion_ops() const;
      Symop_codes primitive_ops() const;
      Symop_codes centering_ops() const;
      Symop_codes laue_ops() const;
      Symop_codes pgrp_ops() const;
      Symop_codes patterson_ops() const;
      Symop_codes generator_ops() const;
      Symop_codes product( const Symop_codes& ops2 ) const;
      unsigned int hash() const;
    };

    explicit Spgr_descr( const Symop_codes& ops );
    const Symop_codes& generator_ops() const { return generators_; }
    const unsigned int& hash() const { return hash_; }

  protected:
    unsigned int hash_;       
    Symop_codes generators_;  

    static char pref_12, pref_hr;  
  };


  // ObjectCache data type
  class Spgr_cacheobj
  {
  public:
    typedef Spgr_descr Key;
    Spgr_cacheobj( const Key& spgr_cachekey );  
    bool matches( const Key& spgr_cachekey ) const; 
    String format() const;  
    // data
    Key spgr_cachekey_;                 
    int nsym, nsymn, nsymi, nsymc, nsymp;  
    int lgrp;                           
    std::vector<Symop>  symops;         
    std::vector<Isymop> isymops;        
    Vec3<> asu_min_, asu_max_;          
    static Mutex mutex;                 
  };



  class Spacegroup : public Spgr_descr
  {
   public:
    enum TYPE { Null, P1 };
    enum AXIS { A=0, B=1, C=2 };
    Spacegroup() {};
    explicit Spacegroup( TYPE type );
    explicit Spacegroup( const Spgr_descr& spgr_descr );
    void init( const Spgr_descr& spgr_descr );

    bool is_null() const;

    // methods
    inline const Spgr_descr& descr() const { return (*this); }
    inline const int& num_symops() const { return nsym; }
    inline const int& num_primops() const { return num_primitive_symops(); }
    inline const int& num_primitive_symops() const { return nsymp; }
    inline const int& num_centering_symops() const { return nsymc; }
    inline const int& num_inversion_symops() const { return nsymi; }
    inline const int& num_primitive_noninversion_symops() const { return nsymn;}
    inline const Symop& symop( const int& sym_no ) const
      { return symops[sym_no]; }
    inline const Symop& primitive_symop( const int& sym_no ) const
      { return symops[sym_no]; }
    inline const Symop& inversion_symop( const int& sym_no ) const
      { return symops[nsymn*sym_no]; }
    inline const Symop& centering_symop( const int& sym_no ) const
      { return symops[nsymp*sym_no]; }
    int order_of_symmetry_about_axis( const AXIS axis ) const;

    HKL_class hkl_class( const HKL& hkl ) const;
    bool recip_asu( const HKL& hkl ) const;

    int product_op( const int& s1, int& s2 ) const;
    int inverse_op( const int& s ) const;

    Coord_frac asu_max() const;
    Coord_frac asu_min() const;

    bool invariant_under_change_of_hand() const;

    // inherited functions listed for documentation purposes
    //-- int spacegroup_number() const;
    //-- String symbol_hall() const;
    //-- String symbol_hm() const;
    String symbol_laue() const;

    static Spacegroup p1() { return Spacegroup( P1 ); }
    static Spacegroup null() { return Spacegroup( Null ); }

    void debug() const;

  private:
    ObjectCache<Spgr_cacheobj>::Reference cacheref;  
    const Symop* symops;    
    const Isymop* isymops;  
    data::ASUfn asufn;      
    int nsym, nsymn, nsymi, nsymc, nsymp; 
  };


} // namespace clipper

#endif