Clipper
resol_fn.h
00001 
00004 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York
00005 //L
00006 //L  This library is free software and is distributed under the terms
00007 //L  and conditions of version 2.1 of the GNU Lesser General Public
00008 //L  Licence (LGPL) with the following additional clause:
00009 //L
00010 //L     `You may also combine or link a "work that uses the Library" to
00011 //L     produce a work containing portions of the Library, and distribute
00012 //L     that work under terms of your choice, provided that you give
00013 //L     prominent notice with each copy of the work that the specified
00014 //L     version of the Library is used in it, and that you include or
00015 //L     provide public access to the complete corresponding
00016 //L     machine-readable source code for the Library including whatever
00017 //L     changes were used in the work. (i.e. If you make changes to the
00018 //L     Library you must distribute those, but you do not need to
00019 //L     distribute source or object code to those portions of the work
00020 //L     not covered by this licence.)'
00021 //L
00022 //L  Note that this clause grants an additional right and does not impose
00023 //L  any additional restriction, and so does not affect compatibility
00024 //L  with the GNU General Public Licence (GPL). If you wish to negotiate
00025 //L  other terms, please contact the maintainer.
00026 //L
00027 //L  You can redistribute it and/or modify the library under the terms of
00028 //L  the GNU Lesser General Public License as published by the Free Software
00029 //L  Foundation; either version 2.1 of the License, or (at your option) any
00030 //L  later version.
00031 //L
00032 //L  This library is distributed in the hope that it will be useful, but
00033 //L  WITHOUT ANY WARRANTY; without even the implied warranty of
00034 //L  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00035 //L  Lesser General Public License for more details.
00036 //L
00037 //L  You should have received a copy of the CCP4 licence and/or GNU
00038 //L  Lesser General Public License along with this library; if not, write
00039 //L  to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
00040 //L  The GNU Lesser General Public can also be obtained by writing to the
00041 //L  Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
00042 //L  MA 02111-1307 USA
00043 
00044 
00045 #ifndef CLIPPER_RESOL_FN
00046 #define CLIPPER_RESOL_FN
00047 
00048 #include "hkl_data.h"
00049 
00050 namespace clipper {
00051 
00053 
00066   class BasisFn_base
00067   {
00068   public:
00070     enum FNtype { GENERAL, LINEAR };
00071 
00073     class Fderiv
00074     {
00075     public:
00076       ftype f;                
00077       std::vector<ftype> df;  
00078       Matrix<> df2;      
00079       Fderiv() {}             
00080       Fderiv(const int& np) : df(np,0.0), df2(np,np,0.0) {}  //<! constructor
00081     };
00082 
00084     BasisFn_base() {}
00086     BasisFn_base( const int& np ) : np_(np), result_(np) {}
00088     const int& num_params() const { return np_; }
00090     virtual ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv( hkl, cell, params ).f; }
00092     virtual const Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const = 0;
00094     virtual FNtype type() const;
00096     virtual int num_diagonals() const;
00097   protected:
00099     Fderiv& result() const { return result_; }
00100     virtual ~BasisFn_base() {}  
00101 
00102   private:
00103     int np_;                 
00104     mutable Fderiv result_;  
00105   };
00106 
00108 
00114   class TargetFn_base
00115   {
00116   public:
00118     class Rderiv
00119     {
00120     public:
00121       ftype r;    
00122       ftype dr;   
00123       ftype dr2;  
00124     };
00125 
00127     enum FNtype { GENERAL, QUADRATIC };
00129 
00130     virtual Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const = 0;
00132     virtual FNtype type() const { return GENERAL; }
00133     virtual ~TargetFn_base() {}  
00134 
00136     void debug( const HKL_info& hkl_info ) const;
00137   };
00138 
00139 
00141 
00186   class ResolutionFn
00187   {
00188   public:
00190     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 );
00192     inline ftype f( const HKL_info::HKL_reference_index& ih ) const { return basisfn_->f( ih.hkl(), cell_, params_ ); }
00194     const std::vector<ftype>& params() const;
00195 
00197     void debug() const;
00198 
00199   protected:
00200     const HKL_info* hkl_info_;       
00201     const TargetFn_base* targetfn_;  
00202     const BasisFn_base* basisfn_;    
00203     std::vector<ftype> params_;      
00204     Cell cell_;                      
00205 
00207     void calc_derivs( const std::vector<ftype>& params, ftype& r, std::vector<ftype>& drdp, Matrix<>& drdp2 ) const;
00208 
00210     ResolutionFn() {}
00211   };
00212 
00213 
00215 
00234   class ResolutionFn_nonlinear: public ResolutionFn
00235   {
00236   public:
00238     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 );
00239   };
00240 
00241 
00242 } // namespace clipper
00243 
00244 #endif