cns_map_io.h

00001 
00004 //c Copyright (C) 2006 Jon A. Christopher, Kevin Cowtan and University of York
00005 //L
00006 //L  This library is free software and is distributed under the terms
00007 //L  and conditions of version 2.1 of the GNU Lesser General Public
00008 //L  Licence (LGPL) with the following additional clause:
00009 //L
00010 //L     `You may also combine or link a "work that uses the Library" to
00011 //L     produce a work containing portions of the Library, and distribute
00012 //L     that work under terms of your choice, provided that you give
00013 //L     prominent notice with each copy of the work that the specified
00014 //L     version of the Library is used in it, and that you include or
00015 //L     provide public access to the complete corresponding
00016 //L     machine-readable source code for the Library including whatever
00017 //L     changes were used in the work. (i.e. If you make changes to the
00018 //L     Library you must distribute those, but you do not need to
00019 //L     distribute source or object code to those portions of the work
00020 //L     not covered by this licence.)'
00021 //L
00022 //L  Note that this clause grants an additional right and does not impose
00023 //L  any additional restriction, and so does not affect compatibility
00024 //L  with the GNU General Public Licence (GPL). If you wish to negotiate
00025 //L  other terms, please contact the maintainer.
00026 //L
00027 //L  You can redistribute it and/or modify the library under the terms of
00028 //L  the GNU Lesser General Public License as published by the Free Software
00029 //L  Foundation; either version 2.1 of the License, or (at your option) any
00030 //L  later version.
00031 //L
00032 //L  This library is distributed in the hope that it will be useful, but
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00034 //L  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00035 //L  Lesser General Public License for more details.
00036 //L
00037 //L  You should have received a copy of the CCP4 licence and/or GNU
00038 //L  Lesser General Public License along with this library; if not, write
00039 //L  to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
00040 //L  The GNU Lesser General Public can also be obtained by writing to the
00041 //L  Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
00042 //L  MA 02111-1307 USA
00043 
00044 
00045 #ifndef CLIPPER_CNS_MAP_IO
00046 #define CLIPPER_CNS_MAP_IO
00047 
00048 
00049 #include "../core/container_map.h"
00050 
00051 
00052 namespace clipper
00053 {
00054 
00056 
00059   class CNSMAPfile
00060   {
00061    public:
00063     CNSMAPfile(unsigned int sg_num=1);
00065     CNSMAPfile( Spacegroup spacegroup );
00067     ~CNSMAPfile();
00068 
00070     void open_read( const String filename_in );
00072     void close_read();
00074     void open_write( const String filename_out );
00076     void close_write();
00077 
00079     void set_cell( const Cell& cell );
00080 
00082     const Spacegroup& spacegroup() const;
00084     const Cell& cell() const;
00086     const Grid_sampling& grid_sampling() const;
00088     template<class T> void import_xmap( Xmap<T>& xmap );
00090     template<class T> void export_xmap( const Xmap<T>& xmap );
00092     template<class T> void import_nxmap( NXmap<T>& nxmap );
00094     template<class T> void export_nxmap( const NXmap<T>& nxmap );
00095 
00096   protected:
00097     enum MAPmode { NONE, READ, WRITE };
00098     String filename;  
00099     MAPmode mode;     
00100 
00101     // header info
00102     Spacegroup spacegroup_;   
00103     Cell cell_;               
00104     Grid_sampling grid_sam_;  
00105     Grid_range grid_map_;       
00106   };
00107 
00108 
00109 } // namespace clipper
00110 
00111 #endif

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