cctbx/eltbx/henke.h

#ifndef CCTBX_ELTBX_HENKE_H
#define CCTBX_ELTBX_HENKE_H

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

namespace cctbx { namespace eltbx { namespace henke {


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


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


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

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

      int
      atomic_number() const { return label_z_e_fp_fdp_->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 anomalous::label_z_e_fp_fdp* label_z_e_fp_fdp_;
      friend class table_iterator;
  };

  class table_iterator
  {
    public:
      table_iterator();


      table
      next();

    private:
      table current_;
  };

}}} // cctbx::eltbx::henke

#endif // CCTBX_ELTBX_HENKE_H

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