UnfoldedStatePotential.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/UnfoldedStatePotential.hh
/// @brief  Unfolded state energies based on energies of residues in fragments, declaration (header) file
/// @author Ron Jacak (ronj@email.unc.edu)

#ifndef INCLUDED_core_scoring_UnfoldedStatePotential_hh
#define INCLUDED_core_scoring_UnfoldedStatePotential_hh

// Unit Headers
#include <core/scoring/UnfoldedStatePotential.fwd.hh>

// Package headers
// AUTO-REMOVED #include <core/scoring/types.hh>

// Project headers
// AUTO-REMOVED #include <core/chemical/AA.hh>

#include <core/scoring/EnergyMap.hh>
#include <core/pose/Pose.fwd.hh>

// c++ headers
// AUTO-REMOVED #include <string>
#include <map>

// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {


/// @begin UnfoldedStatePotential
///
/// @remarks
/// making this a separate class because it relies on a database file. rather than putting the code to read the database file
/// in the energy method class, it seems like the design we're following is to have a class like this one that reads the file
/// and provides the lookup into the data structure holding the database information and a separate class for the energy method
/// implementation.
///
class UnfoldedStatePotential : public utility::pointer::ReferenceCount {

public:
  /// @brief ctor - calls the function which reads in the database file
  UnfoldedStatePotential( std::string const & filename );
  virtual ~UnfoldedStatePotential();

  /// @brief returns the database values for an aa in the unfolded state - these are unweighted values!
  void
  raw_unfolded_state_energymap( std::string const & aa_name3, scoring::EnergyMap & e ) const;

  /// @brief returns the unweighted unfolded state energy for the whole pose as an emap (i.e. broken up by score type)
  void
  pose_raw_unfolded_state_energymap( pose::Pose const & pose, scoring::EnergyMap & e ) const;

  /// @brief returns an emap of the energy method weights specfied in the unfolded energy file
  scoring::EnergyMap
  get_unfoled_potential_file_weights() const;

private:
  /// @brief Read the amino acid energy file
  void read_database_file( std::string const & filename );


private:
  ///@brief Unfolded state energies by residue
  std::map< std::string, scoring::EnergyMap > unfolded_energy_;

  /// @brief energy method weights listed in the energies file
  scoring::EnergyMap unfolded_potential_file_weights_;

};

} // namespace scoring
} // namespace core


#endif // INCLUDED_core_scoring_UnfoldedStatePotential_HH