FormFactor.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/saxs/FormFactor.hh
/// @brief Represents an atomic scattering form factor
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_core_scoring_saxs_FormFactor_hh
#define INCLUDED_core_scoring_saxs_FormFactor_hh

#include <core/scoring/saxs/FormFactor.fwd.hh>

// utility headers
#include <core/types.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <numeric/interpolation/spline/Interpolator.hh>

#include <string>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace saxs {

/// @brief
class FormFactor: public utility::pointer::ReferenceCount {
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~FormFactor();

  /// @ A unique identifier of a form factor object, set by the manager
  Size id_;

  /// @brief  Constructor reads a file with a spline function
  FormFactor(std::string,std::string);
  
  /// @brief  evaluates an atomic form factor for a given scattering angle (defined in 1/A)
  Real ff(Real q) const {

      Real y = 0.0;
      Real dy = 0.0;
      spline_interpolator_->interpolate(q, y, dy);

      return y;
  }
  
  /// @brief Returns tabulated ff-value (computed for i-th value of q-argument)
  Real get(Size q_index) { return ff_values_[q_index]; }

  std::string & name() { return name_; }
  
  void is_glob(bool flag) { glob_flag_ = flag; }
  
  bool is_glob() const { return glob_flag_; }

  void tabulate(const utility::vector1<Real> & q);
private:
  bool glob_flag_;
  utility::pointer::owning_ptr< numeric::interpolation::spline::Interpolator > spline_interpolator_;
  std::string name_;
  mutable utility::vector1<Real> ff_values_;
};

} // core
} // scoring
} // saxs

#endif /* INCLUDED_core_scoring_saxs_FormFactor_HH */