libclipper-dev 2.1.20130601-2.1ubuntu1 / usr / include / clipper / core / fftmap_sparse.h

/*! \file lib/fftmap_sparse.h
    Header file for P1 fft map
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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#ifndef CLIPPER_FFTMAP_SPARSE
#define CLIPPER_FFTMAP_SPARSE


#include "fftmap.h"


namespace clipper
{

  //! base type for sparse P1 fft maps
  class FFTmap_sparse_p1_base : public FFTmap_base {
  public:
    //! initialiser: takes grid
    void init( const Grid_sampling& grid_sam, const FFTtype type = Default );
    //! Destructor
    ~FFTmap_sparse_p1_base();
    //! get real grid sampling
    const Grid_sampling& grid_real() const { return grid_real_; }
    //! get reciprocal grid
    const Grid& grid_reci() const { return grid_reci_; }

    //! set/get default optimisation type
    static FFTtype& default_type() { return default_type_; }
  protected:
    //! return/create row
    ffttype* map_uv( const int& u, const int& v );
    //! return/create row
    std::complex<ffttype>* map_kl( const int& k, const int& l );

    Grid_sampling grid_real_;           //!< real space grid
    Grid grid_reci_;                    //!< reciprocal space grid
    FFTtype type_;                      //!< optimisation options

    Array2d<std::complex<ffttype>*> row_kl; //!< section map
    Array2d<ffttype*> row_uv;               //!< section map

    static FFTtype default_type_;       //!< default optimisation options
  };

  //! FFTmap_sparse_p1_hx: low level sparse P1 map used for calculating FFTs
  /*! This version computes sparse Hermititan...real FFTs.

    By specifying what parts of the map are needed in advance, it is
    possible to perform highly optimised FFTs, including some of the
    benefits of symmetry. */
  class FFTmap_sparse_p1_hx : public FFTmap_sparse_p1_base
  {
  public:
    //! Null constuctor
    FFTmap_sparse_p1_hx();
    //! Constructor: takes grid
    FFTmap_sparse_p1_hx( const Grid_sampling& grid_sam, const FFTtype type = Default );
    //-- void init( const Grid_sampling& grid_sam, const FFTtype type = Default );
    //-- const Grid_sampling& grid_real() const;
    //-- const Grid& grid_reci() const;

    //! set reciprocal space data by hkl
    void set_hkl( const HKL& hkl, const std::complex<ffttype>& f );
    //! set reciprocal space data (internal use)
    std::complex<ffttype>& cplx_data( const Coord_grid& uvw )
      { return map_kl( uvw.v(), uvw.w() )[ uvw.u() ]; }
    //! express need for real space data
    void require_real_data( const Coord_grid& uvw )
      { map_uv( uvw.u(), uvw.v() ); }
    //! get real space data ( uvw must be in grid_real() )
    const ffttype& real_data( const Coord_grid& uvw ) const
      { return row_uv( uvw.u(), uvw.v() )[ uvw.w() ]; }

    //! Transform to real space
    void fft_h_to_x( const ftype& scale );
  };

  //! FFTmap_sparse_p1_xh: low level sparse P1 map used for calculating FFTs
  /*! This version computes sparse real...Hermititan FFTs.

    By specifying what parts of the map are needed in advance, it is
    possible to perform highly optimised FFTs, including some of the
    benefits of symmetry. */
  class FFTmap_sparse_p1_xh : public FFTmap_sparse_p1_base
  {
  public:
    //! Null constuctor
    FFTmap_sparse_p1_xh();
    //! Constructor: takes grid
    FFTmap_sparse_p1_xh( const Grid_sampling& grid_sam, const FFTtype type = Default );
    //-- void init( const Grid_sampling& grid_sam, const FFTtype type = Default );
    //-- const Grid_sampling& grid_real() const;
    //-- const Grid& grid_reci() const;

    //! set real space data ( uvw must be in grid_real() )
    ffttype& real_data( const Coord_grid& uvw )
      { return map_uv( uvw.u(), uvw.v() )[ uvw.w() ]; }
    //! express need for reciprocal space data by hkl
    void require_hkl( const HKL& hkl );
    //! get reciprocal space data by hkl
    const std::complex<ffttype> get_hkl( const HKL& hkl ) const;
    //! express need for reciprocal space data (internal use)
    void require_cplx_data( const Coord_grid& hkl )
      { map_kl( hkl.v(), hkl.w() ); }
    //! get reciprocal space data (internal use)
    const std::complex<ffttype>& cplx_data( const Coord_grid& hkl ) const
      { return row_kl( hkl.v(), hkl.w() )[ hkl.u() ]; }

    //! Transform to real space
    void fft_x_to_h( const ftype& scale );
  };


} // namespace clipper

#endif