Clipper
resol_basisfn.h
1 
4 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York
5 //L
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:
9 //L
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.)'
21 //L
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.
26 //L
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
30 //L later version.
31 //L
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.
36 //L
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,
42 //L MA 02111-1307 USA
43 
44 
45 #ifndef CLIPPER_RESOL_BASISFN
46 #define CLIPPER_RESOL_BASISFN
47 
48 #include "resol_fn.h"
49 
50 namespace clipper {
51 
52 
54 
62  {
63  public:
65  void init( const HKL_info& hklinfo, const ftype& power );
67  void init( const HKL_data_base& hkldata, const ftype& power );
69  void init( const HKL_data_base& hkldata, const Cell& cell, const ftype& power );
70  };
71 
72 
74 
77  {
78  public:
80  BasisFn_binner( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
82  BasisFn_binner( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
84  ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
86  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
88  FNtype type() const { return LINEAR; }
90  int num_diagonals() const { return 1; }
92  ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
94  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
95  private:
96  Resolution_ordinal s_ord; //<! resolution ordinal
97  };
98 
99 
101 
104  {
105  public:
107  BasisFn_linear( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
109  BasisFn_linear( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
111  ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
113  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
115  FNtype type() const { return LINEAR; }
117  int num_diagonals() const { return 2; }
119  ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
121  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
122  private:
123  Resolution_ordinal s_ord; //<! resolution ordinal
124  };
125 
126 
128 
131  {
132  public:
134  BasisFn_spline( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
136  BasisFn_spline( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
138  ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
140  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
142  FNtype type() const { return LINEAR; }
144  int num_diagonals() const { return 3; }
146  ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
148  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
149  private:
150  Resolution_ordinal s_ord; //<! resolution ordinal
151  };
152 
153 
155 
157  {
158  public:
162  //ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
164  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
166  //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
168  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
170  ftype scale( const std::vector<ftype>& params ) const;
172  ftype u_iso( const std::vector<ftype>& params ) const;
173  };
174 
175 
177 
179  {
180  public:
184  const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
186  //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); }
188  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); }
190  ftype scale( const std::vector<ftype>& params ) const;
192  U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
193  };
194 
195 
197 
202  {
203  public:
207  //ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
209  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
211  //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
213  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
214 std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
216  FNtype type() const { return LINEAR; }
218  ftype scale( const std::vector<ftype>& params ) const;
220  ftype u_iso( const std::vector<ftype>& params ) const;
221  };
222 
223 
225 
230  {
231  public:
235  const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
237  //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); }
239  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
240 std::vector<ftype>& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); }
242  FNtype type() const { return LINEAR; }
244  ftype scale( const std::vector<ftype>& params ) const;
246  U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
247  };
248 
249 
251 
253  {
254  public:
258  const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
260  //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
262  const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
263  };
264 
265 
266 } // namespace clipper
267 
268 #endif