/*!  \file sfcalc.h
  Header file for sample structure factor calculation impelementation
  \ingroup g_sfcalc
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
//L
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#ifndef CLIPPER_SFCALC
#define CLIPPER_SFCALC


#include "function_object_bases.h"


namespace clipper {


  //! Isotropic structure factor calculation by slow summation
  /*! \ingroup g_sfcalc */
  template<class T> class SFcalc_iso_sum : public SFcalc_base<T> {
  public:
    //! constructor
    SFcalc_iso_sum() {}
    //! constructor: shorthand for constructor+operator
    SFcalc_iso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
    bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
  };


  //! Anisotropic structure factor calculation by slow summation
  /*! \ingroup g_sfcalc */
  template<class T> class SFcalc_aniso_sum : public SFcalc_base<T> {
  public:
    //! constructor
    SFcalc_aniso_sum() {}
    //! constructor: shorthand for constructor+operator
    SFcalc_aniso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
    bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
  };


  //! Isotropic structure factor calculation by fast Fourier
  /*! \ingroup g_sfcalc */
  template<class T> class SFcalc_iso_fft : public SFcalc_base<T> {
  public:
    //! constructor
    /*! \param rate Shannon rate (oversampling) of the FFT grid.
        \param uadd Additional U for smoothing atoms. */
    SFcalc_iso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
    //! constructor: shorthand for constructor+operator
    SFcalc_iso_fft( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); }
    bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
  private:
    const ftype radius_, rate_, uadd_;
  };


  //! Anisotropic structure factor calculation by fast Fourier
  /*! \ingroup g_sfcalc */
  template<class T> class SFcalc_aniso_fft : public SFcalc_base<T> {
  public:
    //! constructor
    /*! \param rate Shannon rate (oversampling) of the FFT grid.
        \param uadd Additional U for smoothing atoms. */
    SFcalc_aniso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
    //! constructor: shorthand for constructor+operator
    SFcalc_aniso_fft( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); }
    bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
  private:
    const ftype radius_, rate_, uadd_;
  };


} // namespace clipper

#endif
