ccp4_mtz_io.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
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//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.
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//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.
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//L  Lesser General Public License along with this library; if not, write
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#ifndef CLIPPER_CCP4_MTZ_IO
#define CLIPPER_CCP4_MTZ_IO


#include "ccp4_mtz_types.h"


namespace clipper
{


  class CCP4MTZ_type_registry
  {
  public:
    CCP4MTZ_type_registry();
    static void add_type( const String& name, const String& type, const ftype32& scale );
    static String type( const String& name );
    static ftype32 scale( const String& name );
  private:
    static char names[200][12];
    static char types[200][4];
    static ftype32 scales[200];
  };





  class CCP4MTZfile
  {
   public:
    enum CCP4MTZcolumn_label_mode { Default, Normal, Legacy };

    CCP4MTZfile();
    ~CCP4MTZfile();

    void open_read( const String filename_in );
    void close_read();
    void open_append( const String filename_in, const String filename_out );
    void close_append();
    void open_write( const String filename_out );
    void close_write();

    const Spacegroup& spacegroup() const;
    const Cell& cell() const;
    const Resolution& resolution() const;
    const HKL_sampling& hkl_sampling() const;
    std::vector<String> column_labels() const;

    void import_hkl_list( HKL_info& target );
    void import_hkl_info( HKL_info& target, const bool generate = true );
    void import_crystal( MTZcrystal& cxtl, const String mtzpath );
    void import_dataset( MTZdataset& cset, const String mtzpath );
    void import_hkl_data( HKL_data_base& cdata, const String mtzpath );

    void export_hkl_info( const HKL_info& target );
    void export_crystal( const MTZcrystal& cxtl, const String mtzpath );
    void export_dataset( const MTZdataset& cset, const String mtzpath );
    void export_hkl_data( const HKL_data_base& cdata, const String mtzpath );

    void import_chkl_data( Container& target, const String mtzpath, const String path = "" );
    void export_chkl_data( Container& target, const String mtzpath );

    std::vector<String> column_paths() const;
    const std::vector<String>& assigned_paths() const;

    String title() const;
    void set_title( const String& title );
    std::vector<String> history() const;
    void set_history( const std::vector<String>& history );

    void set_column_label_mode( CCP4MTZcolumn_label_mode mode );

    void import_hkl_data( HKL_data_base& cdata, MTZdataset& cset, MTZcrystal& cxtl, const String mtzpath );
    void export_hkl_data( const HKL_data_base& cdata, const MTZdataset& cset, const MTZcrystal& cxtl, const String mtzpath );


    // index from clipper data lists to mtz columns (by name)
    struct datacolinf{String label; String type;};
    struct datasetinf{MTZdataset dataset;std::vector<datacolinf> columns;};
    struct crystalinf{MTZcrystal crystal;std::vector<datasetinf> datasets;};
    struct hkldatacol{String path; ftype scale;};
  private:
    enum MTZmode { NONE, READ, WRITE, APPEND };

    String filename_in_, filename_out_;
    std::vector<crystalinf> crystals;
    HKL_info*       hkl_info_i;
    const HKL_info* hkl_info_o;
    std::vector<HKL_data_base*      > hkl_data_i;
    std::vector<const HKL_data_base*> hkl_data_o;
    std::vector<std::vector<hkldatacol> > hkl_data_cols;
    std::vector<String> assigned_paths_;
    MTZmode mode;
    CCP4MTZcolumn_label_mode colmode;

    Spacegroup spacegroup_;
    Cell cell_;
    Resolution resolution_;
    HKL_sampling hkl_sampling_;
    String title_;
    std::vector<String> history_;

    // generic methods
    bool match_path( const String& path, int& x, int& s, int& c );
  };


} // namespace clipper

#endif