CustomAtomPairEnergy.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/methods/CustomAtomPairEnergy.hh
/// @brief
/// @author James Thompson


#ifndef INCLUDED_core_scoring_methods_CustomAtomPairEnergy_hh
#define INCLUDED_core_scoring_methods_CustomAtomPairEnergy_hh

// Unit Headers
#include <core/scoring/methods/CustomAtomPairEnergy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/constraints/SOGFunc_Impl.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>

#include <utility/vector1.hh>

//#include <core/pack/task/PackerTask.fwd.hh>

// Utility headers

namespace core {
namespace scoring {
namespace methods {

///
class CustomAtomPairEnergy : public ContextIndependentTwoBodyEnergy  {
public:
  typedef ContextIndependentTwoBodyEnergy parent;

public:

  ///
  CustomAtomPairEnergy( Size const cst_seq_sep );

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  ///
  virtual
  void
  setup_for_packing( pose::Pose & pose, utility::vector1< bool > const &, utility::vector1< bool > const & ) const;

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

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

  virtual
  void
  prepare_rotamers_for_packing(
    pose::Pose const & pose,
    conformation::RotamerSetBase & set
  ) const;

  virtual
  void
  update_residue_for_packing(
    pose::Pose &,
    Size resid ) const;

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

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

  virtual
  void
  eval_atom_derivative(
    id::AtomID const & atom_id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const &,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;

  virtual
  Distance
  atomic_interaction_cutoff() const;

  /// @details non-virtual accessor for speed
  Distance
  interaction_cutoff() const;

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

  /////////////////////////////////////////////////////////////////////////////
  // data
  /////////////////////////////////////////////////////////////////////////////

private:

  // constraints with more than this sequence separation are not active
  Size const max_cst_seq_sep_;
  mutable std::string fn_;

  //mutable bool init_;
  mutable utility::vector1< utility::vector1< core::scoring::constraints::SOGFunc_Impl > > funcs_;
  mutable utility::vector1< utility::vector1< bool > > have_cst_;
virtual
core::Size version() const;
};

} // constraints
} // scoring
} // core

#endif // INCLUDED_core_scoring_ScoreFunction_HH