hkl_info.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:
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#ifndef CLIPPER_HKL_INFO
#define CLIPPER_HKL_INFO


#include "hkl_lookup.h"


namespace clipper
{
  class HKL_data_base;



  class HKL_info
  {
   public:
    HKL_info();
    HKL_info( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate = false );
    void init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate = false );
    void init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling, const bool& generate = true );

    bool is_null() const;

    const Cell& cell() const { return cell_; }
    const Spacegroup& spacegroup() const { return spacegroup_; }
    const HKL_sampling& hkl_sampling() const { return hkl_sampling_; }
    const Resolution& resolution() const { return resolution_; }

    void generate_hkl_list();
    void add_hkl_list( const std::vector<HKL>& add );

    inline int num_reflections() const { return hkl.size(); }


    inline const HKL& hkl_of( const int& index ) const { return hkl[index]; }

    inline int index_of( const HKL& rfl ) const
      { return lookup.index_of( rfl ); }

    inline const ftype32& invresolsq( const int& index ) const
      { return invresolsq_lookup[index]; }
    inline const Range<ftype>& invresolsq_range() const
      { return invresolsq_range_; }
    const HKL_class& hkl_class( const int& index ) const
      { return hkl_class_lookup[index]; }
    HKL find_sym( const HKL& rfl, int& sym, bool& friedel ) const;



    class HKL_reference_base
    {
    public:
      inline const HKL_info& base_hkl_info() const { return *hklinfo; }
      inline const int& index() const { return index_; }
      inline ftype invresolsq( const HKL_data_base& hkldata ) const;
      inline ftype invresolsq() const
        { return hklinfo->invresolsq( index_ ); }
      inline bool last() const
        { return ( index_ >= hklinfo->num_reflections() ); }
    protected:
      const HKL_info* hklinfo;
      int index_;
    };


    class HKL_reference_index : public HKL_reference_base
    {
    public:
      HKL_reference_index() {}
      HKL_reference_index( const HKL_info& hklinfo_, const int& index )
        { hklinfo = &hklinfo_; index_ = index; }
      inline const HKL& hkl() const { return hklinfo->hkl_of( index_ ); }
      inline const HKL_class& hkl_class() const
        { return hklinfo->hkl_class( index_ ); }
      inline HKL_reference_index& next() { index_++; return *this; }
      // inherited functions listed for documentation purposes
      //-- const HKL_info& base_hkl_info() const;
      //-- const int& index() const;
      //-- const ftype invresolsq() const;
      //-- bool last() const;
    };


    class HKL_reference_coord : public HKL_reference_base
    {
    public:
      HKL_reference_coord() {}
      HKL_reference_coord( const HKL_info& hklinfo_, const HKL& hkl ) {
        hklinfo = &hklinfo_;
        hkl_ = hkl;
        index_ = hklinfo->index_of( hklinfo->find_sym( hkl_, sym_, friedel_ ) );
        if ( index_ < 0 ) Message::message( Message_fatal( "HKL_reference_coord: hkl not found" ) );
      }
      inline const HKL& hkl() const { return hkl_; }
      inline const int& sym() const { return sym_; }
      inline const bool& friedel() const { return friedel_; }

      inline HKL_reference_coord& set_hkl( const HKL& hkl__ ) {
        hkl_ = hkl__;
        HKL equiv = hkl__.transform(hklinfo->isymop[sym_]);
        if ( friedel_ ) equiv = -equiv;
        index_ = hklinfo->index_of( equiv );
        if ( index_ < 0 ) index_ =
           hklinfo->index_of( hklinfo->find_sym( hkl_, sym_, friedel_ ) );
        return *this;
      }
      inline HKL_reference_coord& next() {
        sym_ = 0; friedel_ = false;
        index_++;
        if ( !last() ) hkl_ = hklinfo->hkl_of( index_ );
        return *this;
      }
      // increment h,k,l
      inline HKL_reference_coord& next_h() { hkl_.h()++; set_hkl( hkl_ ); return *this; }  
      inline HKL_reference_coord& next_k() { hkl_.k()++; set_hkl( hkl_ ); return *this; }  
      inline HKL_reference_coord& next_l() { hkl_.l()++; set_hkl( hkl_ ); return *this; }  
      inline HKL_reference_coord& prev_h() { hkl_.h()--; set_hkl( hkl_ ); return *this; }  
      inline HKL_reference_coord& prev_k() { hkl_.k()--; set_hkl( hkl_ ); return *this; }  
      inline HKL_reference_coord& prev_l() { hkl_.l()--; set_hkl( hkl_ ); return *this; }  

      inline HKL_reference_coord& operator =( const HKL& hkl__ )
        { return set_hkl( hkl__ ); }
      // inherited functions listed for documentation purposes
      //-- const HKL_info& base_hkl_info() const;
      //-- const int& index() const;
      //-- const ftype invresolsq() const;
      //-- bool last() const;
    protected:
      HKL hkl_;
      int sym_;
      bool friedel_;
    };

    HKL_reference_index first() const { return HKL_reference_index( *this, 0 ); }

    void debug() const;

   protected:
    Spacegroup spacegroup_;             
    Cell cell_;                         
    HKL_sampling hkl_sampling_;         
    Resolution resolution_;             
    std::vector<Isymop> isymop;         

    std::vector<HKL> hkl;
    std::vector<HKL_class> hkl_class_lookup;
    std::vector<ftype32> invresolsq_lookup;

    HKL_lookup lookup;
    Range<ftype> invresolsq_range_;

    // internal methods:
    void update_hkl_list();

    friend class HKL_info::HKL_reference_base;
    friend class HKL_info::HKL_reference_index;
    friend class HKL_info::HKL_reference_coord;
  };


} // namespace clipper

#endif