SymmetricRotamerSets.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 part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   core/pack/RotamerSet/RotamerSets.hh
/// @brief  RotamerSets class declaration, for symmetric packing
/// @author Ingemar Andre


#ifndef INCLUDED_core_pack_rotamer_set_symmetry_SymmetricRotamerSets_hh
#define INCLUDED_core_pack_rotamer_set_symmetry_SymmetricRotamerSets_hh

// Unit Headers
#include <core/pack/rotamer_set/symmetry/SymmetricRotamerSets.fwd.hh>

// Package Headers
#include <core/pack/rotamer_set/RotamerSets.hh>
#include <core/pack/interaction_graph/SymmOnTheFlyInteractionGraph.fwd.hh>

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

// Utility headers
#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace rotamer_set {
namespace symmetry {

typedef utility::vector1< RotamerSetOP > RotamerSetVector;

class SymmetricRotamerSets : public RotamerSets
{
public:
  typedef task::PackerTaskCOP PackerTaskCOP;
  typedef conformation::symmetry::SymmetricConformation SymmetricConformation;
  typedef conformation::symmetry::SymmetryInfoCOP SymmetryInfoCOP;

public:
  SymmetricRotamerSets();
  ~SymmetricRotamerSets();

  void
  compute_energies(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scfxn,
    graph::GraphCOP packer_neighbor_graph,
    interaction_graph::InteractionGraphBaseOP ig
  );

public:

  void
  compute_one_body_energies(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scfxn,
    graph::GraphCOP packer_neighbor_graph,
    interaction_graph::InteractionGraphBaseOP ig
  );

  /// @brief precomputes all rotamer pair energies between neighboring RotamerSets( residues )
  /// and stores those energies in an intereaction graph capable of storing them
  /// public so it can be used by the GreenPacker.
  void
  precompute_two_body_energies(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scfxn,
    graph::GraphCOP packer_neighbor_graph,
    interaction_graph::PrecomputedPairEnergiesInteractionGraphOP pig,
    bool const finalize_edges = true
  );

  void
  prepare_symm_otf_interaction_graph(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scfxn,
    graph::GraphCOP packer_neighbor_graph,
    interaction_graph::SymmOnTheFlyInteractionGraphOP ig
  );

  void
  compute_proline_correction_energies_for_otf_graph(
    pose::Pose const & pose,
    conformation::symmetry::SymmetryInfoCOP symm_info,
    scoring::ScoreFunction const & scfxn,
    graph::GraphCOP packer_neighbor_graph,
    interaction_graph::SymmOnTheFlyInteractionGraphOP otfig
  );

  RotamerSetOP
  orient_rotamer_set_to_symmetric_partner(
    pose::Pose const & pose,
    uint const & setpos,
    uint const & symmpos
  );

  bool
  final_visit_to_edge(
    pose::Pose const & pose,
    graph::GraphCOP packer_neighbor_graph,
    uint ii_resid,
    uint jj_resid
  );

};

}
} // namespace rotamer_set
} // namespace pack
} // namespace core


#endif // INCLUDED_core_pack_RotamerSet_RotamerSets_HH