RemodelDesignMover.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 protocols/forge/remodel/RemodelDesignMover.hh
/// @brief
/// @author Possu Huang ( possu@uw.edu )
///

#ifndef INCLUDED_protocols_forge_remodel_RemodelDesignMover_hh
#define INCLUDED_protocols_forge_remodel_RemodelDesignMover_hh

//project headers
#include <core/kinematics/MoveMap.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <utility/vector1.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/forge/remodel/RemodelData.hh>
#include <protocols/forge/remodel/RemodelWorkingSet.hh>

namespace protocols {
namespace forge {
namespace remodel {

class RemodelDesignMover: public protocols::moves::Mover {

private: // typedefs

  typedef protocols::moves::Mover Super;

public: // typedefs

  typedef core::Real Real;
  typedef core::Size Size;

  typedef core::kinematics::MoveMap MoveMap;
  typedef core::pose::Pose Pose;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef core::pack::task::PackerTask PackerTask;
  typedef protocols::moves::MoverOP MoverOP;
  typedef protocols::forge::remodel::RemodelData RemodelData;
  typedef protocols::forge::remodel::WorkingRemodelSet RemodelWorkingSet;


public: //constructor/destructor

  RemodelDesignMover();

  RemodelDesignMover(RemodelData const & remodel_data, RemodelWorkingSet const & working_model, ScoreFunctionOP const & sfxn);

  virtual
  ~RemodelDesignMover();

public: // virtual constructors

  virtual
  MoverOP clone() const;

  virtual
  MoverOP fresh_instance() const;

public: // options

public:

  void mode1_packertask(Pose & pose); // auto loop only
  void mode2_packertask(Pose & pose); // auto loop with design neighbor
  void mode3_packertask(Pose & pose); // auto loop with repack neighbor
  void mode4_packertask(Pose & pose); // full manual
  void mode5_packertask(Pose & pose); // manual with auto design neighbor
  void mode6_packertask(Pose & pose); // manual with auto repack neighbor
  void reduce_task(Pose & pose, PackerTaskOP & task, bool core, bool boundary, bool surface);

  bool check_state();

  void set_state( std::string state_tag );

  bool find_disulfides_in_the_neighborhood(Pose & pose, utility::vector1<std::pair<Size, Size> > & disulf_partners);
  void make_disulfide(Pose & pose, utility::vector1<std::pair<Size, Size> > & disulf_partners, core::kinematics::MoveMapOP mm);

  virtual void apply( Pose & pose);
  virtual std::string get_name() const;

private: // data

  RemodelData remodel_data_; // design mode determined in here
  RemodelWorkingSet working_model_; // data for the remodeling pose
  PackerTaskOP archived_starting_task_;
  utility::vector1<bool> non_default_positions_;
  std::string state_;
//  PackerTaskOP packer_task_;
  ScoreFunctionOP score_fxn_;
//  MoveMap move_map_;

public: // accessors

  core::pack::task::PackerTaskOP &  task();


  void scorefunction(ScoreFunctionOP const & sfxn);

//  MoveMap const & movemap() const;

//  PackerTask const & packertask() const;

};

} // remodel
} // forge
} // protocols

#endif /* INCLUDED_protocols_forge_remodel_RemodelDesignMover_HH */