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 
50 namespace clipper {
51 
53 
67  {
68  public:
70  enum FNtype { GENERAL, LINEAR };
71 
73  class Fderiv
74  {
75  public:
76  ftype f;
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