SymDockingLowRes.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file SymDockingLowRes
/// @brief low resolution mode for symmetrical docking
/// @author Ingemar Andre


#ifndef INCLUDED_protocols_symmetric_docking_SymDockingLowRes_hh
#define INCLUDED_protocols_symmetric_docking_SymDockingLowRes_hh

// Package headers

#include <protocols/symmetric_docking/SymDockingLowRes.fwd.hh>
// AUTO-REMOVED #include <core/chemical/ResidueTypeSet.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/Mover.hh>
// AUTO-REMOVED #include <protocols/moves/MoverContainer.hh>
#include <protocols/rigid/RigidBodyMover.fwd.hh>

#include <protocols/moves/MoverContainer.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace symmetric_docking {

class SymDockingLowRes : public moves::Mover
{
  typedef core::Real Real;

public:

  // default constructor
  //SymDockingLowRes();

  // constructor with arguments
  SymDockingLowRes( core::scoring::ScoreFunctionCOP scorefxn_in );
  // default constructor

    moves::MoverOP clone() const;

  ~SymDockingLowRes();

  void set_default( core::pose::Pose & pose );
  void set_default_mc( core::pose::Pose & pose );
  void set_default_protocol( core::pose::Pose & pose );
  void set_default_move_map( core::pose::Pose & pose );

  moves::MonteCarloOP get_mc();

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

private:
  // protocol stuff
  core::scoring::ScoreFunctionCOP scorefxn_;
  core::kinematics::MoveMapOP movemap_;
  moves::MonteCarloOP mc_;
  moves::SequenceMoverOP docking_lowres_protocol_;
  rigid::RigidBodyDofSeqPerturbMoverOP rb_mover_;

  // docking
  int inner_cycles_, outer_cycles_;
  Real trans_magnitude_, rot_magnitude_, accept_rate_;
  bool chi_, bb_, nb_list_;

  Real temperature_;

};

} // symmetric_docking
} // protocols

#endif