/*! \file cif/cif_data_io.h Header file for reflection data cif importer */ //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: //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_CIF_IO #define CLIPPER_CIF_IO #include "../core/hkl_datatypes.h" namespace clipper { //! CIF import/export parent class for clipper objects /*! This is the import class which can be linked to an cif data file and be used to transfer data into a Clipper data structure. It is currently a read-only class. */ class CIFfile { public: //! Constructor: does nothing CIFfile(); //! Destructor: close any file that was left open ~CIFfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file resolution const Resolution& resolution() const; //! get file HKL sampling const HKL_sampling& hkl_sampling() const; //! get file resolution Resolution resolution( const Cell& cell ) const; //! read the reflection list from the PHS file void import_hkl_info( HKL_info& target ); //! mark a hkl_data for import from PHS file void import_hkl_data( HKL_data_base& cdata ); //! contains phases predicate bool contains_phases_p() const; private: enum CIFmode { NONE, READ}; CIFmode mode; //!< file mode String filename; //!< input/output file HKL_data_base* f_sigf_i; //!< input HKL_data Fs HKL_data_base* I_sigI_i; //!< input HKL_data intensities HKL_data_base* f_phi_i; //!< input HKL_data object (calc sfs) HKL_data_base* rfree_i; //!< input HKL_data rfree flags HKL_data_base* phi_fom_i; //!< input HKL_data phi foms HKL_data_base* f_sigf_ano_i; //!< input anomalous Fs HKL_data_base* I_sigI_ano_i; //!< input anomalous intensities HKL_data_base* d_sigd_i; //!< input anomalous diffs HKL_data_base* ABCD_i; //!< input Hendrickson Lattman coeffs. const HKL_data_base* f_sigf_o; //!< output HKL_data object const HKL_data_base* phi_wt_o; //!< output HKL_data object //! object which supplies the hkl list (write mode only) 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