00001 00004 //c Copyright (C) 2000-2006 Paul Emsley, 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 00033 //L WITHOUT ANY WARRANTY; without even the implied warranty of 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_CIF_IO 00046 #define CLIPPER_CIF_IO 00047 00048 #include "../core/hkl_datatypes.h" 00049 00050 namespace clipper 00051 { 00052 00054 00059 class CIFfile 00060 { 00061 public: 00063 CIFfile(); 00065 ~CIFfile(); 00066 00068 void open_read( const String filename_in ); 00070 void close_read(); 00071 00073 Resolution resolution( const Cell& cell ) const; 00074 00076 void import_hkl_info( HKL_info& target ); 00078 void import_hkl_data( HKL_data_base& cdata ); 00080 bool contains_phases_p() const; 00081 00082 00083 private: 00084 enum CIFmode { NONE, READ}; 00085 00086 CIFmode mode; 00087 String filename; 00088 HKL_data_base* f_sigf_i; 00089 HKL_data_base* f_phi_i; 00090 const HKL_data_base* f_sigf_o; 00091 const HKL_data_base* phi_wt_o; 00092 00093 const HKL_info* hkl_ptr; 00094 00095 Spacegroup space_group; 00096 Cell cell; 00097 Resolution resolution_; 00098 int set_cell_symm_reso(std::string cif_file_name); 00099 int set_cell_symm_reso_by_cif(std::string cif_file_name); 00100 int set_cell_symm_reso_by_kludge(std::string cif_file_name); 00101 00102 // internal variables, due to the strange and variable nature of 00103 // mmCIF files, sometime these things are in the file, sometimes 00104 // not... 00105 // 00106 short int clipper_cell_set_flag; 00107 short int clipper_reso_set_flag; 00108 short int clipper_symm_set_flag; 00109 00110 }; 00111 00112 } // namespace clipper 00113 00114 #endif // CLIPPER_CIF_IO 00115 00116