RotamerRecovery.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:
//
// (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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file src/protocols/rotamer_recovery/RotamerRecovery.hh
/// @author Matthew O'Meara (mattjomeara@gmail.com)

#ifndef INCLUDED_protocols_rotamer_recovery_RotamerRecovery_hh
#define INCLUDED_protocols_rotamer_recovery_RotamerRecovery_hh

// Unit Headers
// AUTO-REMOVED #include <protocols/moves/Mover.fwd.hh>
#include <protocols/rotamer_recovery/RotamerRecovery.fwd.hh>
#include <protocols/rotamer_recovery/RRComparer.fwd.hh>
#include <protocols/rotamer_recovery/RRProtocol.fwd.hh>
#include <protocols/rotamer_recovery/RRReporter.fwd.hh>

// Project Headers
#include <core/types.hh>
// AUTO-REMOVED #include <core/conformation/Residue.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

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




namespace protocols {
namespace rotamer_recovery {

class RotamerRecovery : public utility::pointer::ReferenceCount {

public: // constructors destructors

  ///@brief default constructor
  RotamerRecovery();

  ///@brief specify comparer and reporter
  RotamerRecovery(
    RRProtocolOP protocol,
    RRComparerOP comparer,
    RRReporterOP reporter);

  ///@brief destructor
  virtual ~RotamerRecovery();

  ///@brief copy constructor
  RotamerRecovery( RotamerRecovery const & src);

public: // public interface

  virtual
  void
  reset_recovery();

  virtual
  void
  register_options() const;

  core::Real
  run(
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & score_function,
    core::pack::task::PackerTask const & packer_task
  );

  void
  init_rotamer_recovery_with_options(
    RotamerRecovery & rotamer_recovery
  );

  void
  init_with_options();

  void
  set_ignore_unrecognized_res(
    bool const ignore_unrecognized_res
  );

  bool
  get_ignore_unrecognized_res();

  virtual
  void
  show(std::ostream & out ) const;

  virtual
  void
  show();

  virtual
  core::Real
  recovery_rate() const;

private: // data

  RRProtocolOP protocol_;
  RRComparerOP comparer_;
  RRReporterOP reporter_;

  bool ignore_unrecognized_res_;
};

} // namespace rotamer_recovery
} // namespace protocols

#endif