cif_data_io.h

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//c Copyright (C) 2000-2006 Paul Emsley, 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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//L     not covered by this licence.)'
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//L  Note that this clause grants an additional right and does not impose
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//L  You can redistribute it and/or modify the library under the terms of
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#ifndef CLIPPER_CIF_IO
#define CLIPPER_CIF_IO

#include "../core/hkl_datatypes.h"

namespace clipper
{


  class CIFfile
  {
   public:
    CIFfile();
    ~CIFfile();

    void open_read( const String filename_in );
    void close_read();

    const Spacegroup& spacegroup() const;
    const Cell& cell() const;
    const Resolution& resolution() const;
    const HKL_sampling& hkl_sampling() const;
    Resolution resolution( const Cell& cell ) const;

    void import_hkl_info( HKL_info& target );
    void import_hkl_data( HKL_data_base& cdata );
    bool contains_phases_p() const; 


  private:
    enum CIFmode { NONE, READ};

    CIFmode mode;                        
    String filename;                     
    HKL_data_base* f_sigf_i;             
    HKL_data_base* f_phi_i;              
    const HKL_data_base* f_sigf_o;       
    const HKL_data_base* phi_wt_o;       

    const HKL_info* hkl_ptr;
    
    Spacegroup space_group;
    Cell cell_; 
    Resolution resolution_; 
    HKL_sampling hkl_sampling_;
    int set_cell_symm_reso(std::string cif_file_name); 
    int set_cell_symm_reso_by_cif(std::string cif_file_name); 
    int set_cell_symm_reso_by_kludge(std::string cif_file_name); 

    // internal variables, due to the strange and variable nature of
    // mmCIF files, sometime these things are in the file, sometimes
    // not...
    // 
    short int clipper_cell_set_flag; 
    short int clipper_reso_set_flag; 
    short int clipper_symm_set_flag; 

  };

} // namespace clipper

#endif // CLIPPER_CIF_IO