00001
00004
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
00026
00027
00028
00029
00030
00031
00032
00033
00034
00035
00036
00037
00038
00039
00040
00041
00042
00043
00044
00045 #ifndef CLIPPER_SFWEIGHT
00046 #define CLIPPER_SFWEIGHT
00047
00048
00049 #include "function_object_bases.h"
00050 #include "../core/resol_basisfn.h"
00051
00052
00053 namespace clipper {
00054
00055
00057
00068 template<class T> class SFweight_spline : public SFweight_base<T> {
00069 public:
00071 SFweight_spline( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 ) { init( n_reflns, n_params, n_phases ); }
00073 SFweight_spline( HKL_data<datatypes::F_phi<T> >& fb, HKL_data<datatypes::F_phi<T> >& fd, HKL_data<datatypes::Phi_fom<T> >& phiw, const HKL_data<datatypes::F_sigF<T> >& fo, const HKL_data<datatypes::F_phi<T> >& fc, const HKL_data<datatypes::Flag>& usage, const int n_reflns = 1000, const int n_params = 20 );
00075 void init( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 );
00076 bool operator() ( HKL_data<datatypes::F_phi<T> >& fb, HKL_data<datatypes::F_phi<T> >& fd, HKL_data<datatypes::Phi_fom<T> >& phiw, const HKL_data<datatypes::F_sigF<T> >& fo0, const HKL_data<datatypes::F_phi<T> >& fc0, const HKL_data<datatypes::Flag>& usage );
00077 bool operator() ( HKL_data<datatypes::F_phi<T> >& fb, HKL_data<datatypes::F_phi<T> >& fd, HKL_data<datatypes::Phi_fom<T> >& phiw, HKL_data<datatypes::ABCD<T> >& hl, const HKL_data<datatypes::F_sigF<T> >& fo0, const HKL_data<datatypes::ABCD<T> >& hl0, const HKL_data<datatypes::F_phi<T> >& fc0, const HKL_data<datatypes::Flag>& usage );
00078 template<class F> bool evaluate( HKL_data<datatypes::F_phi<T> >& fb, HKL_data<datatypes::F_phi<T> >& fd, HKL_data<datatypes::Phi_fom<T> >& phiw, HKL_data<datatypes::ABCD<T> >& hl, const HKL_data<datatypes::F_sigF<T> >& fo0, const HKL_data<datatypes::ABCD<T> >& hl0, const HKL_data<datatypes::F_phi<T> >& fc0, const HKL_data<datatypes::Flag>& usage, F tgt );
00079 template<class F> bool reevaluate( HKL_data<datatypes::F_phi<T> >& fb, HKL_data<datatypes::F_phi<T> >& fd, HKL_data<datatypes::Phi_fom<T> >& phiw, HKL_data<datatypes::ABCD<T> >& hl, const HKL_data<datatypes::F_sigF<T> >& fo0, const HKL_data<datatypes::ABCD<T> >& hl0, const HKL_data<datatypes::F_phi<T> >& fc0, const HKL_data<datatypes::Flag>& usage, F tgt );
00080 const std::vector<ftype>& params_scale() { return param_s; }
00081 const std::vector<ftype>& params_error() { return param_w; }
00082 const double& log_likelihood_work() { return llw; }
00083 const double& log_likelihood_free() { return llf; }
00084 void debug() const;
00085
00086 struct TargetResult { ftype r, ds, dw, dss, dww, dsw; };
00087 TargetResult targetfn( const HKL_class cls, const datatypes::F_sigF<T>& fo0, const datatypes::F_phi<T>& fc0, const ftype& s, const ftype& w ) const;
00088 TargetResult targethl( const HKL_class cls, const datatypes::F_sigF<T>& fo0, const datatypes::ABCD<T>& hl0, const datatypes::F_phi<T>& fc0, const ftype& s, const ftype& w ) const;
00089 private:
00090 struct HLterms { ftype cosa, sina, cos2a, sin2a; };
00091 class TargetFo {
00092 public:
00093 TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF<T>& fo0, const datatypes::ABCD<T>& hl0, const datatypes::F_phi<T>& fc0, const ftype& s, const ftype& w, const std::vector<HLterms>& hlterms );
00094 datatypes::ABCD<T> abcd;
00095 datatypes::Phi_fom<T> phiw;
00096 };
00097 class TargetHL {
00098 public:
00099 TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF<T>& fo0, const datatypes::ABCD<T>& hl0, const datatypes::F_phi<T>& fc0, const ftype& s, const ftype& w, const std::vector<HLterms>& hlterms );
00100 datatypes::ABCD<T> abcd;
00101 datatypes::Phi_fom<T> phiw;
00102 };
00103 int num_params( const HKL_data<datatypes::Flag_bool>& flag ) const;
00104 int nparams, nreflns;
00105 std::vector<ftype> param_s, param_w;
00106 std::vector<T> scale_fo, scale_fc, value_s, value_w;
00107 std::vector<HLterms> hlterms;
00108 double llw, llf;
00109 };
00110
00111
00112 }
00113
00114 #endif