DockingHighResLegacy.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 docking_initialization_protocols
/// @brief initialization protocols for docking
/// @detailed
///   This contains the functions that create initial positions for docking
///   You can either randomize partner 1 or partner 2, spin partner 2, or
///   perform a simple perturbation.
/// @author Monica Berrondo
/// @author Modified by Sergey Lyskov


#ifndef INCLUDED_protocols_docking_DockingHighResLegacy_hh
#define INCLUDED_protocols_docking_DockingHighResLegacy_hh

//Unit headers
#include <protocols/docking/DockingHighRes.hh>
#include <protocols/docking/DockingHighResLegacy.fwd.hh>

// Package headers

//Project headers
#include <protocols/loops/Loops.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/MoverContainer.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace docking {

/// @brief this mover does the high resolution refinement stage of the RosettaDock algorithm
class DockingHighResLegacy : public DockingHighRes
{
  typedef core::Real Real;
public:

  // default constructor
  DockingHighResLegacy();

  // constructor with arguments
  DockingHighResLegacy(
    int rb_jump,
    core::scoring::ScoreFunctionOP scorefxn

  );

  // constructor with arguments
  DockingHighResLegacy(
    int rb_jump,
    core::scoring::ScoreFunctionOP scorefxn,
    core::scoring::ScoreFunctionOP scorefxn_pack
  );

  // constructor with arguments
  DockingHighResLegacy(
    DockJumps const movable_jumps,
    core::scoring::ScoreFunctionOP scorefxn,
    core::scoring::ScoreFunctionOP scorefxn_pack
  );

  ~DockingHighResLegacy();

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

  void set_default( core::pose::Pose & pose );
  void set_move_map(core::kinematics::MoveMapOP movemap_in);
  void set_min_type( std::string min_type_in );
  void set_repack( bool repack_switch);
  void set_protocol( core::pose::Pose & pose );
  virtual void set_task_factory( core::pack::task::TaskFactoryOP task );

  void define_loops( core::pose::Pose const & pose, loops::LoopsOP loop_set, Real & interface_dist );

  moves::MonteCarloOP get_mc();

  // protocol functions
  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

  void set_dock_min_protocol();
  void set_dock_mcm_protocol( core::pose::Pose & pose );
  void set_dock_ppk_protocol( core::pose::Pose & pose );

  // @brief turns on design of partner2 during docking. Experimental!
  void design( bool const des );
  bool design() const;

private:
  core::kinematics::MoveMapOP movemap_;
  moves::SequenceMoverOP docking_highres_protocol_mover_;
  moves::MonteCarloOP mc_;

  // docking
  core::Real trans_magnitude_, rot_magnitude_;
  bool chi_, bb_;
  bool repack_switch_; // master switch to turn repacking during docking on/off. Only makes sense if repack_period > 0
  bool design_;

  // packing
  /// @brief utility function to set up packer options for internal task factory
  void setup_packing( core::pose::Pose & pose );
  core::pack::task::TaskFactoryOP init_task_factory_;

  core::Size repack_period_;
  core::Real temperature_;

  // minimization
  core::Real min_tolerance_;
  bool nb_list_;
  std::string min_type_;
};

} // docking
} // protocols

#endif