AACompositionEnergy.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file 
/// @brief amino acid composition energy
/// @author Nobuyasu Koga


#ifndef INCLUDED_protocols_fldsgn_potentials_AACompositionEnergy_HH
#define INCLUDED_protocols_fldsgn_potentials_AACompositionEnergy_HH

// Unit Headers
#include <protocols/fldsgn/potentials/AACompositionEnergy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextDependentOneBodyEnergy.hh>

// Project headers
#include <core/chemical/AA.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/types.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>
#include <core/scoring/methods/EnergyMethod.fwd.hh>

// Utility headers
#include <map>

#include <utility/vector1.hh>


namespace protocols {
namespace fldsgn {
namespace potentials {

/// @brief AACompositionEnergy
class AACompositionEnergy : public core::scoring::methods::ContextDependentOneBodyEnergy {
public:

  typedef core::scoring::methods::ContextDependentOneBodyEnergy  parent;

public: // typedef


  //typedef std::string String;
  typedef core::chemical::AA AA;
  typedef core::conformation::Residue Residue;
  typedef core::Real Real;
  typedef core::pose::Pose Pose;
  typedef core::scoring::EnergyMap EnergyMap;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::scoring::ScoreTypes ScoreTypes;
  typedef core::scoring::methods::EnergyMethodOP EnergyMethodOP;


public: // constructor/destructor


  /// @brief default constructor
  AACompositionEnergy();

  /// @brief value constructor
  AACompositionEnergy( std::map< AA, std::pair< Real, Real >  > const & comp_constraint_aas );

  /// @brief copy constructor
  AACompositionEnergy( AACompositionEnergy const & src );

  /// @brief destructor
  virtual ~AACompositionEnergy();

  /// @brief clone
  virtual EnergyMethodOP clone() const;


private:

  void initialize();

public: // mutator


  void set_comp_constraint_aa( std::map< AA, std::pair< Real, Real > > const & comp_constraint_aas );


public:

  /////////////////////////////////////////////////////////////////////////////
  // methods for ContextDependentOneBodyEnergies
  /////////////////////////////////////////////////////////////////////////////

  virtual
  void
  residue_energy(
    Residue const & rsd,
    Pose const & pose,
    EnergyMap & emap
  ) const;


  /// @brief scoring
  // virtual  void setup_for_scoring( Pose &, ScoreFunction const & ) const;

  /// @brief scoring
  // virtual void finalize_total_energy( Pose & pose, ScoreFunction const &,  EnergyMap & totals ) const;


  /// @brief DunbrackEnergy is context independent; indicates that no
  /// context graphs are required
  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & ) const;

  virtual
  Size version() const { return 1; }


private:

  /// @brief
  std::map< AA, std::pair< Real, Real > > comp_constraint_aas_;


};

} // namespace potentials
} // namespace fldsgn
} // namespace protocols

#endif // INCLUDED_protocols_fldsgn_AACompositionEnergy_HH