2
Header file for reflection data phs importer
4
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
6
//L This library is free software and is distributed under the terms
7
//L and conditions of version 2.1 of the GNU Lesser General Public
8
//L Licence (LGPL) with the following additional clause:
10
//L `You may also combine or link a "work that uses the Library" to
11
//L produce a work containing portions of the Library, and distribute
12
//L that work under terms of your choice, provided that you give
13
//L prominent notice with each copy of the work that the specified
14
//L version of the Library is used in it, and that you include or
15
//L provide public access to the complete corresponding
16
//L machine-readable source code for the Library including whatever
17
//L changes were used in the work. (i.e. If you make changes to the
18
//L Library you must distribute those, but you do not need to
19
//L distribute source or object code to those portions of the work
20
//L not covered by this licence.)'
22
//L Note that this clause grants an additional right and does not impose
23
//L any additional restriction, and so does not affect compatibility
24
//L with the GNU General Public Licence (GPL). If you wish to negotiate
25
//L other terms, please contact the maintainer.
27
//L You can redistribute it and/or modify the library under the terms of
28
//L the GNU Lesser General Public License as published by the Free Software
29
//L Foundation; either version 2.1 of the License, or (at your option) any
32
//L This library is distributed in the hope that it will be useful, but
33
//L WITHOUT ANY WARRANTY; without even the implied warranty of
34
//L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
35
//L Lesser General Public License for more details.
37
//L You should have received a copy of the CCP4 licence and/or GNU
38
//L Lesser General Public License along with this library; if not, write
39
//L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
40
//L The GNU Lesser General Public can also be obtained by writing to the
41
//L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
45
#ifndef CLIPPER_PHS_IO
46
#define CLIPPER_PHS_IO
49
#include "../core/hkl_datatypes.h"
55
//! PHS import/export parent class for clipper objects
56
/*! This is the import/export class which can be linked to an phs
57
file and be used to transfer data into or out of a Clipper
62
//! Constructor: does nothing
64
//! Destructor: close any file that was left open
67
//! Open a file for read access
68
void open_read( const String filename_in );
69
//! Close a file after reading
71
//! Open a file for write access
72
void open_write( const String filename_out );
73
//! Close a file after writing
76
//! get file resolution
77
Resolution resolution( const Cell& cell ) const;
79
//! read the reflection list from the PHS file
80
void import_hkl_info( HKL_info& target );
81
//! mark a hkl_data for import from PHS file
82
void import_hkl_data( HKL_data_base& cdata );
84
//! write the reflection list to the PHS file
85
void export_hkl_info( const HKL_info& target );
86
//! mark a hkl_data for export to PHS file
87
void export_hkl_data( const HKL_data_base& cdata );
90
enum PHSmode { NONE, READ, WRITE };
92
PHSmode mode; //!< file mode
93
String filename; //!< input/output file
94
HKL_data_base* f_sigf_i; //!< input HKL_data object
95
HKL_data_base* phi_wt_i; //!< input HKL_data object
96
const HKL_data_base* f_sigf_o; //!< output HKL_data object
97
const HKL_data_base* phi_wt_o; //!< output HKL_data object
98
//! object which supplies the hkl list (write mode only)
99
const HKL_info* hkl_ptr;
103
} // namespace clipper
added
removed
clipper/phs/phs_io.h
