resol_basisfn.h

//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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#ifndef CLIPPER_RESOL_BASISFN
#define CLIPPER_RESOL_BASISFN

#include "resol_fn.h"

namespace clipper {



  class Resolution_ordinal : public Generic_ordinal
  {
  public:
    void init( const HKL_info& hklinfo, const ftype& power );
    void init( const HKL_data_base& hkldata, const ftype& power );
    void init( const HKL_data_base& hkldata, const Cell& cell, const ftype& power );
  };



  class BasisFn_binner : public BasisFn_base
  {
  public:
    BasisFn_binner( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
    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 ); }
    ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    FNtype type() const { return LINEAR; }
    int num_diagonals() const { return 1; }
    ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
  private:
    Resolution_ordinal s_ord; //<! resolution ordinal
  };



  class BasisFn_linear : public BasisFn_base
  {
  public:
    BasisFn_linear( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
    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 ); }
    ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    FNtype type() const { return LINEAR; }
    int num_diagonals() const { return 2; }
    ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
  private:
    Resolution_ordinal s_ord; //<! resolution ordinal
  };



  class BasisFn_spline : public BasisFn_base
  {
  public:
    BasisFn_spline( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); }
    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 ); }
    ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    FNtype type() const { return LINEAR; }
    int num_diagonals() const { return 3; }
    ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
  private:
    Resolution_ordinal s_ord; //<! resolution ordinal
  };



  class BasisFn_gaussian : public BasisFn_base
  {
  public:
    BasisFn_gaussian() : BasisFn_base( 2 ) {}
    //ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
    ftype scale( const std::vector<ftype>& params ) const;
    ftype u_iso( const std::vector<ftype>& params ) const;
  };



  class BasisFn_aniso_gaussian : public BasisFn_base
  {
  public:
    BasisFn_aniso_gaussian() : BasisFn_base( 7 ) {}
    const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
    //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); }
    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 ); }
    ftype scale( const std::vector<ftype>& params ) const;
    U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
  };



  class BasisFn_log_gaussian : public BasisFn_base
  {
  public:
    BasisFn_log_gaussian() : BasisFn_base( 2 ) {}
    //ftype f_s( const ftype& s, const std::vector<ftype>& params ) const;
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const
std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
    FNtype type() const { return LINEAR; }
    ftype scale( const std::vector<ftype>& params ) const;
    ftype u_iso( const std::vector<ftype>& params ) const;
  };



  class BasisFn_log_aniso_gaussian : public BasisFn_base
  {
  public:
    BasisFn_log_aniso_gaussian() : BasisFn_base( 7 ) {}
    const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector<ftype>& params ) const;
    //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); }
    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 ); }
    FNtype type() const { return LINEAR; }
    ftype scale( const std::vector<ftype>& params ) const;
    U_aniso_orth u_aniso_orth( const std::vector<ftype>& params ) const;
  };



  class BasisFn_expcubic : public BasisFn_base
  {
  public:
    BasisFn_expcubic() : BasisFn_base( 4 ) {}
    const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector<ftype>& params ) const;
    //ftype f( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return f_s( hkl.invresolsq( cell ), params ); }
    const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector<ftype>& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); }
  };


} // namespace clipper

#endif