/*! \file ccp4/ccp4_map_io.h Header file for reflection data map importer */ //c Copyright (C) 2006 Jon A. Christopher, 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, //L MA 02111-1307 USA #ifndef CLIPPER_CNS_MAP_IO #define CLIPPER_CNS_MAP_IO #include "../core/container_map.h" namespace clipper { //! MAP import/export parent class for clipper objects /*! This is the import/export class which can be linked to a CNS map file and be used to transfer data into or out of a Clipper data structure. */ class CNSMAPfile { public: //! Constructor: from CNS spacegroup number CNSMAPfile(unsigned int sg_num=1); //! Constructor: from Spacegroup CNSMAPfile( Spacegroup spacegroup ); //! Destructor: close any file that was left open ~CNSMAPfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! set cell desription (NXmap write only) void set_cell( const Cell& cell ); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file grid_sampling const Grid_sampling& grid_sampling() const; //! import data to Xmap template void import_xmap( Xmap& xmap ); //! export data from Xmap template void export_xmap( const Xmap& xmap ); //! import data to NXmap template void import_nxmap( NXmap& nxmap ); //! export data from NXmap template void export_nxmap( const NXmap& nxmap ); enum ASUerror { ASUCORRECT, ASUINCOMPLETE, ASUINCONSISTENT }; //! import data to Xmap and check ASU (float/double only) template ASUerror import_xmap_check_asu( Xmap& xmap, T missing ); protected: enum MAPmode { NONE, READ, WRITE }; String filename; //!< filename MAPmode mode; //!< mode // header info Spacegroup spacegroup_; //!< map spacegroup Cell cell_; //!< map cell Grid_sampling grid_sam_; //!< cell grid sampling Grid_range grid_map_; //!< map grid extent }; } // namespace clipper #endif