P_AA_pp_Energy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/methods/P_AA_pp_Energy.hh
/// @brief  Probability of observing an amino acid, given its phi/psi energy method declaration
/// @author Andrew Leaver-Fay


#ifndef INCLUDED_core_scoring_methods_P_AA_pp_Energy_hh
#define INCLUDED_core_scoring_methods_P_AA_pp_Energy_hh

// Unit headers
#include <core/scoring/methods/P_AA_pp_Energy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentOneBodyEnergy.hh>
#include <core/scoring/P_AA.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <core/scoring/MinimizationData.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

///
class P_AA_pp_Energy : public ContextIndependentOneBodyEnergy  {
public:
  typedef ContextIndependentOneBodyEnergy  parent;

public:

  /// ctor
  P_AA_pp_Energy();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // methods for ContextIndependentOneBodyEnergies
  /////////////////////////////////////////////////////////////////////////////

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

  bool
  minimize_in_whole_structure_context( pose::Pose const & ) const { return false; }

  /// @brief The P_AA_pp energy function describes derivatives wrt phi and psi.
  virtual
  bool
  defines_dof_derivatives( pose::Pose const & p ) const;

  /// @brief Evaluate the P_AA_pp DOF derivative for a particular residue.
  virtual
  Real
  eval_residue_dof_derivative(
    conformation::Residue const & rsd,
    ResSingleMinimizationData const & min_data,
    id::DOF_ID const & dof_id,
    id::TorsionID const & torsion_id,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights
  ) const;


  /// @brief APL Deprecated 6.29.2010
  virtual
  Real
  eval_dof_derivative(
    id::DOF_ID const & dof_id,
    id::TorsionID const & tor_id,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights
  ) const;

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


  // data
private:
  P_AA const & p_aa_;
virtual
core::Size version() const;

};

} // methods
} // scoring
} // core


#endif // INCLUDED_core_scoring_EtableEnergy_HH