RamachandranEnergy.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.
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/// @file   core/scoring/methods/RamachandranEnergy.hh
/// @brief  Ramachandran energy method class declaration
/// @author Phil Bradley


#ifndef INCLUDED_core_scoring_methods_RamachandranEnergy_hh
#define INCLUDED_core_scoring_methods_RamachandranEnergy_hh

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

// Package headers
#include <core/scoring/methods/ContextIndependentOneBodyEnergy.hh>
#include <core/scoring/Ramachandran.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/MinimizationData.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

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

  /// ctor
  RamachandranEnergy();

  /// 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 ramachandran energy defines derivatives for protein backbone torsion angles
  virtual
  bool
  defines_dof_derivatives( pose::Pose const & p ) const;

  /// @brief Evaluate the phi or psi 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 NOTE: non-virtual function interface.
  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 Ramachandran Energy is context independent and thus indicates that no context graphs need to
  /// be maintained by class Energies
  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & /*context_graphs_required*/ ) const;

  // data
private:
  Ramachandran const & potential_;
virtual
core::Size version() const;

};

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


#endif // INCLUDED_core_scoring_EtableEnergy_HH