UnboundRotamersOperation.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/pack/rotamer_set/UnboundRotamersOperation.hh
///
/// @brief
/// @author Ian W. Davis


#ifndef INCLUDED_core_pack_rotamer_set_UnboundRotamersOperation_hh
#define INCLUDED_core_pack_rotamer_set_UnboundRotamersOperation_hh

#include <core/pack/rotamer_set/UnboundRotamersOperation.fwd.hh>

#include <core/conformation/Residue.fwd.hh>
#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/pack/rotamer_set/RotamerSetOperation.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <utility/vector1.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace rotamer_set {


///@brief Adds in rotamers from the "unbound" or native structure(s),
/// pulled from one or more PDBs supplied on the command line.
///@details Sequence numbering matters -- rotamers will only be added
/// if sequence numbers match AND the ResidueType is allowed by the PackerTask.
/// By itself, this class does NOT grant a Dunbrack energy bonus to the native rotamer(s).
class UnboundRotamersOperation : public core::pack::rotamer_set::RotamerSetOperation
{
public:

  UnboundRotamersOperation();
  virtual ~UnboundRotamersOperation();

  /// @brief Adds rotamers from the specified pose to the unbound collection.
  virtual void add_pose(core::pose::PoseCOP pose);

  virtual Size total_residue();

  /// @brief Loads poses from the -unboundrot flag.
  virtual void initialize_from_command_line();

  virtual
  core::pack::rotamer_set::RotamerSetOperationOP
  clone() const;

  virtual
  void
  alter_rotamer_set(
    pose::Pose const & pose,
    scoring::ScoreFunction const & sfxn,
    task::PackerTask const & ptask,
    graph::GraphCOP packer_neighbor_graph,
    core::pack::rotamer_set::RotamerSet & rotamer_set
  );

private:
  Size total_rot_;
  utility::vector1< core::pose::PoseCOP > poses_;

}; // UnboundRotamersOperation


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

#endif // INCLUDED_core_pack_rotamer_set_UnboundRotamersOperation_HH