EnergyEval.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/fragment/picking_old/vall/eval/EnergyEval.hh
/// @brief  scores a fragment by inserting its backbone angles into a Pose
///         and evaluating its energy using a given ScoreFunction
/// @author Yih-En Andrew Ban (yab@u.washington.edu)

#ifndef INCLUDED_core_fragment_picking_old_vall_eval_EnergyEval_hh
#define INCLUDED_core_fragment_picking_old_vall_eval_EnergyEval_hh


// unit headers
#include <core/fragment/picking_old/vall/eval/EnergyEval.fwd.hh>

// type headers
#include <core/types.hh>

// package headers
#include <core/fragment/picking_old/vall/eval/VallFragmentEval.hh>
#include <core/fragment/picking_old/vall/VallLibrary.fwd.hh>

// project headers
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunction.hh>


// C++ headers
#include <iostream>
#include <string>

#include <utility/vector1.hh>



namespace core {
namespace fragment {
namespace picking_old {
namespace vall {
namespace eval {


/// @brief scores a fragment by inserting its backbone angles into a Pose and
///  evaluating its energy using a given ScoreFunction
/// @remarks Useful for e.g. evaluating a chainbreak score, constraint score, etc.
/// @warning Class currently assumes insertion of backbone angles into protein
///  residues.
class EnergyEval : public VallFragmentEval {


private: // typedefs


  typedef VallFragmentEval Super;


public: // typedefs


  typedef Super::VallFragmentScore VallFragmentScore;

  typedef core::pose::Pose Pose;
  typedef core::scoring::ScoreFunction ScoreFunction;

  typedef std::string String;
  typedef core::Real Real;


public: // concept typedefs


  /// @brief typedef for ExtentEvaluator concept
  typedef Super::PageConstIterator PageConstIterator;


  /// @brief typedef for ExtentEvaluator concept
  typedef Super::Extent Extent;


public: // concept translation typedefs


  typedef PageConstIterator VallResidueConstIterator;


public: // construct/destruct


  /// @brief default constructor
  EnergyEval();


  /// @brief constructor
  /// @param[in] pose insert backbone angles using a copy of this Pose
  /// @param[in] insert_position insert backbone angles starting from this
  ///  position in the Pose
  /// @param[in] score_function evaluate the Pose using a copy of this
  ///  ScoreFunction
  /// @param[in] randomize flags that indicates whether a small amount
  ///  of noise between [0, 0.000001) will be added to the energy
  EnergyEval(
    Pose const & pose,
    Size const insert_position,
    ScoreFunction const & score_function,
    bool const randomize = false
  );


  /// @brief default copy constructor
  EnergyEval( EnergyEval const & rval );


  /// @brief default destructor
  virtual
  ~EnergyEval();


public: // copy assignment


  /// @brief copy assignment
  EnergyEval & operator =( EnergyEval const & rval );


public: // virtual constructors


  /// @brief clone this object
  virtual
  VallFragmentEvalOP clone() const;


public: // virtual evaluation methods


  /// @brief for a fragment extent, evaluate and store results in a VallFragmentScore
  /// @return true, so score is always stored during VallLibrarian::catalog()
  virtual
  bool eval_impl(
    Extent const & extent,
    VallFragmentScore & fs
  );


public: // accessor


  /// @brief the Pose to evaluate
  inline
  Pose const & pose() const {
    return pose_;
  }


  /// @brief insert angles into the Pose starting from this position
  inline
  Size insert_position() const {
    return insert_position_;
  }


  /// @brief the ScoreFunction used to evaluate the pose
  inline
  ScoreFunction const & score_function() const {
    return score_function_;
  }


  /// @brief adding random noise between [0, 0.000001) to the energy?
  inline
  bool randomize() const {
    return randomize_;
  }


public: // mutators


  /// @brief the Pose to evaluate
  inline
  void pose( Pose const & p ) {
    pose_ = p;
  }


  /// @brief insert angles into the Pose starting from this position
  inline
  void insert_position( Size const position ) {
    insert_position_ = position;
  }


  /// @brief the ScoreFunction used to evaluate the pose
  inline
  void score_function( ScoreFunction const & fx ) {
    score_function_ = fx;
  }


  /// @brief set flag to add random noise between [0, 0.000001) to the energy
  inline
  void randomize( bool const flag ) {
    randomize_ = flag;
  }


public: // additional hooks


  /// @brief operation to be perform before catalog() starts
  virtual
  void pre_catalog_op( VallLibrary const & );


private: // data


  /// @brief insert backbone angles into this Pose
  Pose pose_;


  /// @brief insert backbone angles into pose starting from this position
  Size insert_position_;


  /// @brief evaluate the Pose using this ScoreFunction
  ScoreFunction score_function_;


  /// @brief flag to add random noise between [0, 0.000001) into the energy
  bool randomize_;


};


} // namespace eval
} // namespace vall
} // namespace picking_old
} // namespace fragment
} // namespace core


#endif /* INCLUDED_core_fragment_picking_old_vall_eval_EnergyEval_HH */