RingConformationMover.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    RingConformationMover.hh
/// @brief   Declarations and simple accessor/mutator definitions for RingConformationMover.
/// @author  labonte

#ifndef INCLUDED_protocols_simple_moves_carbohydrates_RingConformationMover_HH
#define INCLUDED_protocols_simple_moves_carbohydrates_RingConformationMover_HH

// Unit headers
#include <protocols/simple_moves/carbohydrates/RingConformationMover.fwd.hh>
#include <protocols/moves/Mover.hh>

// Project headers
#include <core/types.hh>
#include <core/id/types.hh>
#include <core/kinematics/MoveMap.fwd.hh>

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

// C++ headers
#include <string>
#include <iostream>

namespace protocols {
namespace simple_moves {
namespace carbohydrates {

/// @details  Based on a given MoveMap, this mover selects movable carbohydrate residues and flips their rings to an
/// idealized energy minimum ring conformer.  Six-membered rings sample chair and twist-boat conformations; five-
/// membered rings sample envelope and half-chair.  The sampling is biased towards ideally lower-energy conformers.
/// @remarks  This class is a work in progress....
class RingConformationMover: public moves::Mover {
public:
  // Type definitions ////////////////////////////////////////////////////////
  // A pair defining a ring conformer:
  // first: the name of the conformer (e.g., 1C4, 1,4B, etc.)
  // second: a list of torsion angle values defining that conformation
  // A conformer can be defined by two fewer torsion angles than the size of the ring.
  typedef std::pair<std::string, utility::vector1<core::Angle> > ring_conf_def;

  // Standard methods ////////////////////////////////////////////////////////
  /// @brief  Default constructor
  RingConformationMover();

  /// @brief  Copy constructor
  RingConformationMover(RingConformationMover const & object_to_copy);

  /// @brief  Constructor with MoveMap input option
  RingConformationMover(core::kinematics::MoveMapOP input_movemap);

  // Assignment operator
  RingConformationMover & operator=(RingConformationMover const & object_to_copy);

  // Destructor
  virtual ~RingConformationMover();


  // Standard Rosetta methods ////////////////////////////////////////////////
  // General methods
  /// @brief  Register options with the option system.
  static void register_options();

  /// @brief  Generate string representation of RingConformationMover for debugging purposes.
  void show(std::ostream & output=std::cout) const;

  // Insertion operator (overloaded so that RingConformationMover can be "printed" in PyRosetta).
  friend std::ostream & operator<<(std::ostream & output, RingConformationMover const & object_to_output);

  
  // Mover methods
  /// @brief  Return the name of the Mover.
  virtual std::string get_name() const;

  virtual protocols::moves::MoverOP clone() const;

  virtual protocols::moves::MoverOP fresh_instance() const;

  /// @brief  Apply the corresponding move to <input_pose>.
  virtual void apply(core::pose::Pose & input_pose);


  // Accessors/Mutators
  /// @brief  Get the current MoveMap.
  core::kinematics::MoveMapCOP movemap() const;

  /// @brief  Set the MoveMap.
  void movemap(core::kinematics::MoveMapOP new_movemap);

private:
  // Private methods /////////////////////////////////////////////////////////
  // Initialize data members from arguments.
  void init(core::kinematics::MoveMapOP movemap);

  // Copy all data members from <object_to_copy_from> to <object_to_copy_to>.
  void copy_data(RingConformationMover object_to_copy_to, RingConformationMover object_to_copy_from);

  // Setup list of movable carbohydrate residues from MoveMap.
  void setup_residue_list(core::pose::Pose & pose);


  // Private data ////////////////////////////////////////////////////////////
  core::kinematics::MoveMapOP movemap_;
  utility::vector1<core::Size> residue_list_;  // list of movable carbohydrate residues by residue number

  // Lists of conformation defintions
  utility::vector1<ring_conf_def> five_membered_ring_conformers_;
  utility::vector1<ring_conf_def> six_membered_ring_conformers_;

};  // class RingConformationMover

}  // namespace carbohydrates
}  // namespace simple_moves
}  // namespace protocols

#endif  // INCLUDED_simple_moves_protocols_carbohydrates_RingConformationMover_HH