/*! \file sfweight.h Header file for structure factor weighting object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SFWEIGHT #define CLIPPER_SFWEIGHT #include "function_object_bases.h" #include "../core/resol_basisfn.h" namespace clipper { //! Structure factor weighting by sigmaa-related spline method. /*! Perform structure factor weighting to obtain likelihood weights for structure factors. This implementation uses a single list of reflections for both scaling and sigmaa, thus the only relevent usage flags are NONE/BOTH. The number of spline parameters or the number of reflections per parameter may be specified. If either is zero, the other takes priority. If both are non-zero, a compromise value is used. \ingroup g_funcobj */ template class SFweight_spline : public SFweight_base { public: //! constructor SFweight_spline( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 ) { init( n_reflns, n_params, n_phases ); } //! constructor: shorthand for constructor+operator SFweight_spline( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo, const HKL_data >& fc, const HKL_data& usage, const int n_reflns = 1000, const int n_params = 20 ); //! initialise: from parameters void init( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 ); // Likelihood weighting and map coefficient computation bool operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo0, const HKL_data >& fc0, const HKL_data& usage ); // Likelihood weighting and map coefficient computation (MLHL) bool operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage ); template bool evaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ); template bool reevaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ); const std::vector& params_scale() { return param_s; } const std::vector& params_error() { return param_w; } const double& log_likelihood_work() { return llw; } const double& log_likelihood_free() { return llf; } void debug() const; struct TargetResult { ftype r, ds, dw, dss, dww, dsw; }; TargetResult targetfn( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const; TargetResult targethl( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const; private: struct HLterms { ftype cosa, sina, cos2a, sin2a; }; class TargetFo { public: TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ); datatypes::ABCD abcd; datatypes::Phi_fom phiw; }; class TargetHL { public: TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ); datatypes::ABCD abcd; datatypes::Phi_fom phiw; }; int num_params( const HKL_data& flag ) const; int nparams, nreflns; std::vector param_s, param_w; std::vector scale_fo, scale_fc, value_s, value_w; std::vector hlterms; double llw, llf; }; } // namespace clipper #endif