Clipper
resol_fn.h
1
4//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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43
44
45#ifndef CLIPPER_RESOL_FN
46#define CLIPPER_RESOL_FN
47
48#include "hkl_data.h"
49
50namespace clipper {
51
53
67 {
68 public:
70 enum FNtype { GENERAL, LINEAR };
71
73 class Fderiv
74 {
75 public:
77 std::vector<ftype> df;
79 Fderiv() {}
80 Fderiv(const int& np) : df(np,0.0), df2(np,np,0.0) {} //<! constructor
81 };
82
86 BasisFn_base( const int& np ) : np_(np), result_(np) {}
88 const int& num_params() const { return np_; }
90 virtual ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv( hkl, cell, params ).f; }
92 virtual const Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const = 0;
94 virtual FNtype type() const;
96 virtual int num_diagonals() const;
97 protected:
99 Fderiv& result() const { return result_; }
100 virtual ~BasisFn_base() {}
101
102 private:
103 int np_;
104 mutable Fderiv result_;
105 };
106
108
115 {
116 public:
118 class Rderiv
119 {
120 public:
124 };
125
127 enum FNtype { GENERAL, QUADRATIC };
129
130 virtual Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const = 0;
132 virtual FNtype type() const { return GENERAL; }
133 virtual ~TargetFn_base() {}
134
136 void debug( const HKL_info& hkl_info ) const;
137 };
138
139
141
187 {
188 public:
190 ResolutionFn( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector<ftype>& params, const ftype damp = 0.0, const bool debug = false );
192 inline ftype f( const HKL_info::HKL_reference_index& ih ) const { return basisfn_->f( ih.hkl(), cell_, params_ ); }
194 const std::vector<ftype>& params() const;
195
197 void debug() const;
198
199 protected:
203 std::vector<ftype> params_;
205
207 void calc_derivs( const std::vector<ftype>& params, ftype& r, std::vector<ftype>& drdp, Matrix<>& drdp2 ) const;
208
211 };
212
213
215
235 {
236 public:
238 ResolutionFn_nonlinear( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector<ftype>& params, const ftype damp = 0.0, const bool debug = false );
239 };
240
241
242} // namespace clipper
243
244#endif
object holding the basis function and its first two derivatives
Definition resol_fn.h:74
std::vector< ftype > df
first derivative vector w.r.t params
Definition resol_fn.h:77
Matrix df2
second derivative matrix w.r.t params
Definition resol_fn.h:78
Fderiv()
null constructor
Definition resol_fn.h:79
ftype f
value of function
Definition resol_fn.h:76
abstract base class for resolution function basis functions
Definition resol_fn.h:67
Fderiv & result() const
provide write access to result for subclasses
Definition resol_fn.h:99
BasisFn_base()
null constructor
Definition resol_fn.h:84
virtual FNtype type() const
the type of the function: optionally used to improve convergence
Definition resol_fn.cpp:71
BasisFn_base(const int &np)
constructor: takes number of parameters
Definition resol_fn.h:86
const int & num_params() const
the number of parameters of this basis function
Definition resol_fn.h:88
virtual const Fderiv & fderiv(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const =0
the value of the resolution function and its first two derivatives
virtual int num_diagonals() const
number of non-zero diagonals in the upper triangle of the curvatures
Definition resol_fn.cpp:81
virtual ~BasisFn_base()
destructor
Definition resol_fn.h:100
FNtype
enumeration of function types: optionally used to improve convergence
Definition resol_fn.h:70
virtual ftype f(const HKL &hkl, const Cell &cell, const std::vector< ftype > &params) const
the value of the resolution function
Definition resol_fn.h:90
Cell object.
Definition cell.h:122
HKL reference with index-like behaviour.
Definition hkl_info.h:152
const HKL & hkl() const
return the current HKL
Definition hkl_info.h:160
HKL list container and tree root.
Definition hkl_info.h:63
reflection 'Miller' index
Definition coords.h:146
General matrix class: like Array2d but with numerical methods.
Definition clipper_types.h:397
2nd order resolution function evaluator
Definition resol_fn.h:235
ResolutionFn_nonlinear(const HKL_info &hkl_info, const BasisFn_base &basisfn, const TargetFn_base &targetfn, const std::vector< ftype > &params, const ftype damp=0.0, const bool debug=false)
constructor: need reflections, basis fn and target fn.
Definition resol_fn.cpp:206
2nd order resolution function evaluator
Definition resol_fn.h:187
const TargetFn_base * targetfn_
target function
Definition resol_fn.h:201
ftype f(const HKL_info::HKL_reference_index &ih) const
return the value of the basis function with the current paramters
Definition resol_fn.h:192
const HKL_info * hkl_info_
reflection list
Definition resol_fn.h:200
std::vector< ftype > params_
basis function parameters
Definition resol_fn.h:203
ResolutionFn()
null constructor
Definition resol_fn.h:210
Cell cell_
cell
Definition resol_fn.h:204
const BasisFn_base * basisfn_
basis function
Definition resol_fn.h:202
void calc_derivs(const std::vector< ftype > &params, ftype &r, std::vector< ftype > &drdp, Matrix<> &drdp2) const
calculate derivatives of target wrt params
Definition resol_fn.cpp:91
const std::vector< ftype > & params() const
return the values of the parameters
Definition resol_fn.cpp:196
void debug() const
print the target, gradient, and curvatures with respect to the params
object holding the residual function and first two derivatives
Definition resol_fn.h:119
ftype r
the value of the function
Definition resol_fn.h:121
ftype dr
first derivative w.r.t basis fn
Definition resol_fn.h:122
ftype dr2
second derivative w.r.t basis fn
Definition resol_fn.h:123
abstract base class for least-squares resolution function target functions
Definition resol_fn.h:115
virtual FNtype type() const
the type of the function: optionally used to improve convergence
Definition resol_fn.h:132
FNtype
enumeration of function types: optionally used to improve convergence
Definition resol_fn.h:127
virtual Rderiv rderiv(const HKL_info::HKL_reference_index &ih, const ftype &fh) const =0
return the value and derivatives of the target function
virtual ~TargetFn_base()
destructor
Definition resol_fn.h:133
void debug(const HKL_info &hkl_info) const
test that the residuals, gradients, and curvatures are consistent
Definition resol_fn.cpp:50
ftype64 ftype
ftype definition for floating point representation
Definition clipper_precision.h:58