Clipper
resol_basisfn.h
1 
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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
const BasisFn_base::Fderiv & fderiv_coord(const Coord_reci_orth &xs, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:220
Coord_reci_orth coord_reci_orth(const Cell &cell) const
orthogonal-fractional reciprocal space coordinate conversion
Definition: coords.h:763
abstract base class for resolution function basis functions
Definition: resol_fn.h:66
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:239
BasisFn_spline(const HKL_info &hklinfo, const int &nbins_, const ftype power=1.0)
constructor: include whole reflection list in histogram
Definition: resol_basisfn.h:134
simple log Gaussian basis function
Definition: resol_basisfn.h:201
ftype scale(const std::vector< ftype > &params) const
return the scale factor corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:201
BasisFn_linear(const HKL_data_base &hkldata, const int &nbins_, const ftype power=1.0)
constructor: include only non-missing reflections in histogram
Definition: resol_basisfn.h:109
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the derivative of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:133
U_aniso_orth u_aniso_orth(const std::vector< ftype > &params) const
return the anisotropic U corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:248
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the value of the resolution function
Definition: resol_basisfn.cpp:192
ftype f_s(const ftype &s, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.cpp:152
FNtype type() const
the type of the function: optionally used to improve convergence
Definition: resol_basisfn.h:142
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:168
ftype invresolsq(const Cell &cell) const
return inverse resolution squared for this reflection in given cell
Definition: coords.h:757
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the value of the resolution function
Definition: resol_basisfn.cpp:264
BasisFn_aniso_gaussian()
constructor:
Definition: resol_basisfn.h:182
FNtype type() const
the type of the function: optionally used to improve convergence
Definition: resol_basisfn.h:242
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the derivative of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:106
int num_diagonals() const
number of non-zero diagonals in the upper triangle of the curvatures
Definition: resol_basisfn.h:90
BasisFn_log_aniso_gaussian()
constructor:
Definition: resol_basisfn.h:233
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
void init(const HKL_info &hklinfo, const ftype &power)
initialiser: takes an HKL_info and uses all reflections.
Definition: resol_basisfn.cpp:50
HKL list container and tree root.
Definition: hkl_info.h:62
const Cell & base_cell() const
get the parent cell
Definition: hkl_data.h:159
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.h:148
BasisFn_expcubic()
constructor
Definition: resol_basisfn.h:256
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.h:94
Cell object.
Definition: cell.h:121
ftype f(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:119
FNtype type() const
the type of the function: optionally used to improve convergence
Definition: resol_basisfn.h:216
BasisFn_linear(const HKL_info &hklinfo, const int &nbins_, const ftype power=1.0)
constructor: include whole reflection list in histogram
Definition: resol_basisfn.h:107
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the derivative of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:164
int num_diagonals() const
number of non-zero diagonals in the upper triangle of the curvatures
Definition: resol_basisfn.h:117
FNtype
enumeration of function types: optionally used to improve convergence
Definition: resol_fn.h:70
simple Gaussian basis function
Definition: resol_basisfn.h:156
ftype f(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:146
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:262
ftype u_iso(const std::vector< ftype > &params) const
return the isotropic U corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:206
int num_diagonals() const
number of non-zero diagonals in the upper triangle of the curvatures
Definition: resol_basisfn.h:144
const BasisFn_base::Fderiv & fderiv_s(const ftype &s, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:332
const BasisFn_base::Fderiv & fderiv_coord(const Coord_reci_orth &xs, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.cpp:292
Anisotropic orthogonal atomic displacement parameters.
Definition: coords.h:426
FNtype type() const
the type of the function: optionally used to improve convergence
Definition: resol_basisfn.h:115
simple Expcubic basis function
Definition: resol_basisfn.h:252
ftype f_s(const ftype &s, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.cpp:98
ftype f(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:92
simple anisotropic Gaussian basis function
Definition: resol_basisfn.h:229
BasisFn_binner(const HKL_data_base &hkldata, const int &nbins_, const ftype power=1.0)
constructor: include only non-missing reflections in histogram
Definition: resol_basisfn.h:82
ftype scale(const std::vector< ftype > &params) const
return the scale factor corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:243
Generic ordinal gernerator.
Definition: clipper_stats.h:163
ftype scale(const std::vector< ftype > &params) const
return the scale factor corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:311
FNtype type() const
the type of the function: optionally used to improve convergence
Definition: resol_basisfn.h:88
simple anisotropic Gaussian basis function
Definition: resol_basisfn.h:178
BasisFn_spline(const HKL_data_base &hkldata, const int &nbins_, const ftype power=1.0)
constructor: include only non-missing reflections in histogram
Definition: resol_basisfn.h:136
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:188
object holding the basis function and its first two derivatives
Definition: resol_fn.h:73
ftype u_iso(const std::vector< ftype > &params) const
return the isotropic U corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:278
simple smooth basis function
Definition: resol_basisfn.h:130
BasisFn_log_gaussian()
constructor:
Definition: resol_basisfn.h:205
U_aniso_orth u_aniso_orth(const std::vector< ftype > &params) const
return the anisotropic U corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:316
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.h:213
simple binning basis function
Definition: resol_basisfn.h:76
BasisFn_binner(const HKL_info &hklinfo, const int &nbins_, const ftype power=1.0)
constructor: include whole reflection list in histogram
Definition: resol_basisfn.h:80
BasisFn_gaussian()
constructor:
Definition: resol_basisfn.h:160
ftype f_s(const ftype &s, const std::vector< ftype > &params) const
the value of the resolution function (override for speed)
Definition: resol_basisfn.cpp:122
const BasisFn_base::Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the derivatives of the resolution function w.r.t. the parameters
Definition: resol_basisfn.h:121
Resolution ordinal gernerator.
Definition: resol_basisfn.h:61
simple linear basis function
Definition: resol_basisfn.h:103
HKL_data_base.
Definition: hkl_data.h:136
reflection 'Miller' index
Definition: coords.h:145
ftype scale(const std::vector< ftype > &params) const
return the scale factor corresponding to the Gaussian parameters
Definition: resol_basisfn.cpp:273
orthogonal reciprocal coordinate (length of which is invresolsq)
Definition: coords.h:186