DunbrackEnergy.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/pack/dunbrack/DunbrackEnergy.hh
/// @brief
/// @author


#ifndef INCLUDED_core_pack_dunbrack_DunbrackEnergy_hh
#define INCLUDED_core_pack_dunbrack_DunbrackEnergy_hh

// Unit headers
#include <core/pack/dunbrack/DunbrackEnergy.fwd.hh>

// Package headers
#include <core/pack/dunbrack/RotamerLibrary.fwd.hh>
#include <core/scoring/MinimizationData.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/methods/ContextIndependentOneBodyEnergy.hh>
#include <core/id/DOF_ID.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace dunbrack {

///
class DunbrackEnergy : public scoring::methods::ContextIndependentOneBodyEnergy  {
public:
  typedef ContextIndependentOneBodyEnergy  parent;
  typedef dunbrack::RotamerLibrary RotamerLibrary;

public:

  /// @brief ctor
  DunbrackEnergy();

  /// @brief dtor
  virtual ~DunbrackEnergy();

  /// clone
  virtual
  scoring::methods::EnergyMethodOP
  clone() const;

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

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

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

  /// @brief Yes.  The DunbrackEnergy defines derivatives
  /// for phi/psi and the chi dihedrals.
  virtual
  bool
  defines_dof_derivatives( pose::Pose const & p ) const;

  /// @brief Evaluate the phi/psi and chi dihedral derivatives
  /// for the input residue.
  Real
  eval_residue_dof_derivative(
    conformation::Residue const & rsd,
    scoring::ResSingleMinimizationData const & min_data,
    id::DOF_ID const & dof_id,
    id::TorsionID const & torsion_id,
    pose::Pose const & pose,
    scoring::ScoreFunction const & sfxn,
    scoring::EnergyMap const & weights
  ) const;

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

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


  // data
private:
  // changed to & so that it does not duplicate the dunbrack lib; arguably should be COP.
  //RotamerLibrary const & rot_lib_;

  //mutable dunbrack::RotamerLibraryScratchSpaceOP scratch_;
virtual
core::Size version() const;

};

} // dunbrack
} // pack
} // core


#endif // INCLUDED_core_scoring_EtableEnergy_HH