SymmetricScoreFunction.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:
//
// This file is made available under the Rosetta Commons license.
// See http://www.rosettacommons.org/license
// (C) 199x-2007 University of Washington
// (C) 199x-2007 University of California Santa Cruz
// (C) 199x-2007 University of California San Francisco
// (C) 199x-2007 Johns Hopkins University
// (C) 199x-2007 University of North Carolina, Chapel Hill
// (C) 199x-2007 Vanderbilt University

/// @file   core/scoring/symmetry/SymmetricScoreFunction.hh
/// @brief  Symmetric Score function class
/// @author Ingemar Andre


#ifndef INCLUDED_core_scoring_symmetry_SymmetricScoreFunction_hh
#define INCLUDED_core_scoring_symmetry_SymmetricScoreFunction_hh

// Unit headers
#include <core/scoring/symmetry/SymmetricScoreFunction.fwd.hh>

// Package headers
#include <core/scoring/ScoreFunction.hh>
// AUTO-REMOVED #include <core/scoring/hbonds/HBondSet.fwd.hh>

// Project headers
#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace symmetry {

class SymmetricScoreFunction : public ScoreFunction
{
public:
  typedef ScoreFunction parent;
  typedef conformation::symmetry::SymmetricConformation SymmetricConformation;
  typedef conformation::symmetry::SymmetryInfoCOP SymmetryInfoCOP;

public:

  /// ctor
  SymmetricScoreFunction();

  SymmetricScoreFunction &
  operator=( SymmetricScoreFunction const & );

  SymmetricScoreFunction( SymmetricScoreFunction const & );

  SymmetricScoreFunction( ScoreFunction const & src );

  SymmetricScoreFunction( ScoreFunctionOP src );

  SymmetricScoreFunction( ScoreFunctionCOP src );

  ScoreFunctionOP clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // score
  /////////////////////////////////////////////////////////////////////////////

  virtual Real
  operator ()( pose::Pose & pose ) const;

  /// @brief Initialize a MinimizationGraph and cache it in the pose's Energies object
  /// for use during minimization -- only add edges to the asymmetric unit and within it
  /// are added to the MinimizationGraph.
  virtual
  void
  setup_for_minimizing(
    pose::Pose & pose,
    kinematics::MinimizerMapBase const & min_map
  ) const;

  ///
  void
  eval_twobody_neighbor_energies( pose::Pose & pose ) const;

  void
  eval_long_range_twobody_energies( pose::Pose & pose ) const;

  ///
  void
  eval_onebody_energies( pose::Pose & pose ) const;

  virtual
  void
  setup_for_derivatives( pose::Pose & pose ) const;

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

  Real
  eval_dof_derivative(
    id::DOF_ID const & dof_id,
    id::TorsionID const & torsion_id,
    pose::Pose const & pose
  ) const;

  //void create_intersubunit_hbonds( pose::Pose & pose, hbonds::HBondSetOP hbond_set_subunit ) const;

  void
  intersubunit_hbond_energy( pose::Pose & pose, EnergyMap & intersubunit_energy  ) const;

  void
  symmetrical_allow_hbonds( pose::Pose & pose ) const;

  void
  set_symmetric_residue_neighbors_hbonds( pose::Pose & pose ) const;

  void
  set_symmetric_cenlist( pose::Pose & pose ) const;

  void
  correct_arrays_for_symmetry( pose::Pose & pose ) const;

  void
  correct_finalize_score( pose::Pose & pose ) const;

};


} // symmetry
} // namespace scoring
} // namespace core

#endif // INCLUDED_core_scoring_SymmetricScoreFunction_HH