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00045 #ifndef CLIPPER_RESOL_BASISFN
00046 #define CLIPPER_RESOL_BASISFN
00047
00048 #include "resol_fn.h"
00049
00050 namespace clipper {
00051
00052
00054
00061 class Resolution_ordinal : public Generic_ordinal
00062 {
00063 public:
00065 void init( const HKL_info& hklinfo, const ftype& power );
00067 void init( const HKL_data_base& hkldata, const ftype& power );
00069 void init( const HKL_data_base& hkldata, const Cell& cell, const ftype& power );
00070 };
00071
00072
00074
00076 class BasisFn_binner : public BasisFn_base
00077 {
00078 public:
00080 BasisFn_binner( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
00082 BasisFn_binner( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
00084 ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
00086 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00088 FNtype type() const { return LINEAR; }
00090 int num_diagonals() const { return 1; }
00092 ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
00094 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00095 private:
00096 Resolution_ordinal s_ord;
00097 };
00098
00099
00101
00103 class BasisFn_linear : public BasisFn_base
00104 {
00105 public:
00107 BasisFn_linear( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
00109 BasisFn_linear( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
00111 ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
00113 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00115 FNtype type() const { return LINEAR; }
00117 int num_diagonals() const { return 2; }
00119 ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
00121 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00122 private:
00123 Resolution_ordinal s_ord;
00124 };
00125
00126
00128
00130 class BasisFn_spline : public BasisFn_base
00131 {
00132 public:
00134 BasisFn_spline( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
00136 BasisFn_spline( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); }
00138 ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
00140 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00142 FNtype type() const { return LINEAR; }
00144 int num_diagonals() const { return 3; }
00146 ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
00148 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00149 private:
00150 Resolution_ordinal s_ord;
00151 };
00152
00153
00155
00156 class BasisFn_gaussian : public BasisFn_base
00157 {
00158 public:
00160 BasisFn_gaussian() : BasisFn_base( 2 ) {}
00162
00164 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00166
00168 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00170 ftype scale( const std::vector<ftype>& params ) const;
00172 ftype u_iso( const std::vector<ftype>& params ) const;
00173 };
00174
00175
00177
00178 class BasisFn_aniso_gaussian : public BasisFn_base
00179 {
00180 public:
00182 BasisFn_aniso_gaussian() : BasisFn_base( 7 ) {}
00184 const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
00186
00188 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); }
00190 ftype scale( const std::vector<ftype>& params ) const;
00192 U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
00193 };
00194
00195
00197
00201 class BasisFn_log_gaussian : public BasisFn_base
00202 {
00203 public:
00205 BasisFn_log_gaussian() : BasisFn_base( 2 ) {}
00207
00209 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00211
00213 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
00214 std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00216 FNtype type() const { return LINEAR; }
00218 ftype scale( const std::vector<ftype>& params ) const;
00220 ftype u_iso( const std::vector<ftype>& params ) const;
00221 };
00222
00223
00225
00229 class BasisFn_log_aniso_gaussian : public BasisFn_base
00230 {
00231 public:
00233 BasisFn_log_aniso_gaussian() : BasisFn_base( 7 ) {}
00235 const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
00237
00239 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
00240 std::vector<ftype>& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); }
00242 FNtype type() const { return LINEAR; }
00244 ftype scale( const std::vector<ftype>& params ) const;
00246 U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
00247 };
00248
00249
00251
00252 class BasisFn_expcubic : public BasisFn_base
00253 {
00254 public:
00256 BasisFn_expcubic() : BasisFn_base( 4 ) {}
00258 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00260
00262 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00263 };
00264
00265
00266 }
00267
00268 #endif