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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_spline : public BasisFn_base
00104 {
00105 public:
00107 BasisFn_spline( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
00109 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 ); }
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 3; }
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
00129 class BasisFn_gaussian : public BasisFn_base
00130 {
00131 public:
00133 BasisFn_gaussian() : BasisFn_base( 2 ) {}
00135
00137 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00139
00141 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00143 ftype scale( const std::vector<ftype>& params ) const;
00145 ftype u_iso( const std::vector<ftype>& params ) const;
00146 };
00147
00148
00150
00151 class BasisFn_aniso_gaussian : public BasisFn_base
00152 {
00153 public:
00155 BasisFn_aniso_gaussian() : BasisFn_base( 7 ) {}
00157 const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
00159
00161 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 ); }
00163 ftype scale( const std::vector<ftype>& params ) const;
00165 U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
00166 };
00167
00168
00170
00174 class BasisFn_log_gaussian : public BasisFn_base
00175 {
00176 public:
00178 BasisFn_log_gaussian() : BasisFn_base( 2 ) {}
00180
00182 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00184
00186 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
00187 std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00189 FNtype type() const { return LINEAR; }
00191 ftype scale( const std::vector<ftype>& params ) const;
00193 ftype u_iso( const std::vector<ftype>& params ) const;
00194 };
00195
00196
00198
00202 class BasisFn_log_aniso_gaussian : public BasisFn_base
00203 {
00204 public:
00206 BasisFn_log_aniso_gaussian() : BasisFn_base( 7 ) {}
00208 const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
00210
00212 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
00213 std::vector<ftype>& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); }
00215 FNtype type() const { return LINEAR; }
00217 ftype scale( const std::vector<ftype>& params ) const;
00219 U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
00220 };
00221
00222
00224
00225 class BasisFn_expcubic : public BasisFn_base
00226 {
00227 public:
00229 BasisFn_expcubic() : BasisFn_base( 4 ) {}
00231 const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
00233
00235 const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
00236 };
00237
00238
00239 }
00240
00241 #endif