FullatomDisulfideEnergy.hh

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// 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   core/scoring/disulfides/FullatomDisulfideEnergy.fwd.hh
/// @brief  Disulfide Energy class forward declaration
/// @author Andrew Leaver-Fay

#ifndef INCLUDED_core_scoring_disulfides_FullatomDisulfideEnergy_hh
#define INCLUDED_core_scoring_disulfides_FullatomDisulfideEnergy_hh

// Unit headers
#include <core/scoring/disulfides/FullatomDisulfideEnergy.fwd.hh>

// Package headers
#include <core/scoring/disulfides/FullatomDisulfidePotential.fwd.hh>
#include <core/scoring/methods/Methods.hh>
#include <core/scoring/methods/ContextIndependentLRTwoBodyEnergy.hh>
#include <core/kinematics/MinimizerMapBase.fwd.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace disulfides {

class FullatomDisulfideEnergy : public methods::ContextIndependentLRTwoBodyEnergy {
public:
  typedef methods::ContextIndependentLRTwoBodyEnergy parent;

public:

  FullatomDisulfideEnergy( FullatomDisulfidePotential const & potential );
  virtual ~FullatomDisulfideEnergy();

  // EnergyMethod Methods:
  virtual
  methods::EnergyMethodOP
  clone() const;

  /// @brief check that the fullatom disulfid energy container is the right size, and the
  /// set of disulfides it holds corresponds correctly to the set of disulfides in the Pose.
  void
  ensure_lrenergy_container_is_up_to_date(
    pose::Pose & pose
  ) const;

  virtual
  void
  setup_for_scoring( pose::Pose &, ScoreFunction const & ) const;

  /// @brief Make sure that the FullatomDisulfideEnergyContainer is ready for packing.
  virtual
  void
  setup_for_packing( 
    pose::Pose & pose,
    utility::vector1< bool > const & residues_repacking,
    utility::vector1< bool > const & residues_designing
  ) const;

  /// @brief Returns true only for disulfide-bonded residue pairs
  virtual
  bool
  defines_score_for_residue_pair(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    bool res_moving_wrt_eachother
  ) const;

  virtual
  bool
  minimize_in_whole_structure_context( pose::Pose const & ) const;

  /// @brief During minimization, access atom-index information from the ResPairMinimizationData
  virtual
  bool
  use_extended_residue_pair_energy_interface() const;

  /// @brief Pull the atom-index information out of min_data object, and use those indices to
  /// score the disulfide bond
  virtual
  void
  residue_pair_energy_ext(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResPairMinimizationData const & min_data,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  /// @brief Initialize the atom-index information for a particular residue pair and store those
  /// indices in the ResPairMinimizationData data_cache
  virtual
  void
  setup_for_minimizing_for_residue_pair(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    kinematics::MinimizerMapBase const & minmap,
    ResSingleMinimizationData const & res1_data_cache,
    ResSingleMinimizationData const & res2_data_cache,
    ResPairMinimizationData & data_cache
  ) const;

  /// @brief Retrieve the atom-index information for this residue pair from the minpair_data object
  /// and evaluate the derivatives for a particular atom.
  /*virtual
  void
  eval_atom_derivative_for_residue_pair(
    Size const atom_index,
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const & minsingle_data1,
    ResSingleMinimizationData const & minsingle_data2,
    ResPairMinimizationData const & minpair_data,
    pose::Pose const & pose, // provides context
    kinematics::DomainMap const & domain_map,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;*/
  virtual
  void
  eval_residue_pair_derivatives(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const &,
    ResSingleMinimizationData const &,
    ResPairMinimizationData const & min_data,
    pose::Pose const & pose, // provides context
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) const;


  virtual
  void
  old_eval_atom_derivative(
    id::AtomID const &,
    pose::Pose const &,
    kinematics::DomainMap const &,
    ScoreFunction const &,
    EnergyMap const &,
    Vector &,// F1,
    Vector & // F2
  ) const;


  virtual
  Real
  eval_dof_derivative(
    id::DOF_ID const &,
    id::TorsionID const &,
    pose::Pose const &,
    ScoreFunction const &,
    EnergyMap const &
  ) const;

  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & ) const;

  // TwoBodyEnergy Methods:
  virtual
  void
  residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  virtual
  bool
  defines_intrares_energy( EnergyMap const & weights ) const;

  virtual
  void
  eval_intrares_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  // LongRangeTwoBodyEnergy methods
  virtual methods::LongRangeEnergyType long_range_type() const;

  virtual
  bool
  defines_residue_pair_energy(
    pose::Pose const & pose,
    Size res1,
    Size res2
  ) const;

private:
  FullatomDisulfidePotential const & potential_;
virtual
core::Size version() const;

};



} // namespace disulfides
} // namespace scoring
} // namespace core

#endif