cctbx/eltbx/sasaki.h

#ifndef CCTBX_ELTBX_SASAKI_H
#define CCTBX_ELTBX_SASAKI_H

#include <cctbx/eltbx/fp_fdp.h>
#include <scitbx/constants.h>

namespace cctbx { namespace eltbx { namespace sasaki {

  namespace detail {

    const long n_raw = 280; // All tables have exactly 280 data points.
    const double first_wide = 0.1; // All tables in fpwide.tbl start at 0.1.
    const double wide_incr = 0.01;
    const double edge_incr = 0.0001;

    struct raw
    {
      float fp;
      float fdp;
    };

    struct info
    {
      char* label;
      int z;
      raw* wide;
      double first_k;
      raw* k;
      double first_l1;
      raw* l1;
      double first_l2;
      raw* l2;
      double first_l3;
      raw* l3;
    };

  } // namespace detail


  class table
  {
    public:
      table() : info_(0) {}


      explicit
      table(
        std::string const& label,
        bool exact=false,
        bool exception_if_no_match=true);


      bool
      is_valid() const { return info_ != 0 && info_->label != 0; }

      const char*
      label() const { return info_->label; }

      int
      atomic_number() const { return info_->z; }


      fp_fdp
      at_ev(double energy) const;


      fp_fdp
      at_kev(double energy) const { return at_ev(energy * 1000); }

      fp_fdp
      at_angstrom(double wavelength) const
      {
        return at_ev(scitbx::constants::factor_ev_angstrom / wavelength);
      }

    private:
      const detail::info* info_;
      friend class table_iterator;
  };

  class table_iterator
  {
    public:
      table_iterator();


      table
      next();

    private:
      table current_;
  };

}}} // cctbx::eltbx::sasaki

#endif // CCTBX_ELTBX_SASAKI_H

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