DockingLowRes.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 DockinLowRes
/// @brief low resolution mode for docking
/// @detailed
/// @author Monica Berrondo
/// @author Modified by Sergey Lyskov


#ifndef INCLUDED_protocols_docking_DockingLowRes_hh
#define INCLUDED_protocols_docking_DockingLowRes_hh

#include <protocols/docking/types.hh>
#include <protocols/docking/DockingLowRes.fwd.hh>


// Package headers
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>


#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/rigid/RigidBodyMover.fwd.hh>
// AUTO-REMOVED #include <protocols/filters/Filter.hh>
// AUTO-REMOVED #include <protocols/simple_filters/ScoreCutoffFilter.hh>

#include <string>



// option key includes

// AUTO-REMOVED #include <basic/options/keys/docking.OptionKeys.gen.hh>

#include <utility/vector1.hh>
#include <iostream>



namespace protocols {
namespace docking {

class DockingLowRes : public moves::Mover
{
  //typedef core::Real Real;
public:

  /// @brief Default constructor
  DockingLowRes();

  // destructor
  ~DockingLowRes();

  /// @brief Constructor with two arguments.  The first is scorefunction to be used for docking, the second is the
  ///   jump to dock over.
  DockingLowRes(
    core::scoring::ScoreFunctionCOP scorefxn,
    core::Size const rb_jump=1
  );

  /// @brief Constructor with two arguments.  The first is scorefunction to be used for docking, the second is the
  ///   DockJumps.
  DockingLowRes(
    core::scoring::ScoreFunctionCOP scorefxn,
    DockJumps const movable_jumps
  );

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

  /// @brief Assigns default values to primitive members
  void set_default();
  void set_scorefxn( core::scoring::ScoreFunctionCOP scorefxn );

  /// @brief Instantiates non-primitive members based on the value of the primitive members
  void sync_objects_with_flags();

  moves::MonteCarloOP get_mc();

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

  /// @brief Perform a cycle of rigid-body Monte Carlo moves
  void rigid_body_trial( core::pose::Pose & pose );

  // option setters
  void set_inner_cycles( core::Size inner_cycles ) { inner_cycles_=inner_cycles; }
  void set_outer_cycles( core::Size outer_cycles ) { outer_cycles_=outer_cycles; }


    
  virtual void show( std::ostream & out=std::cout ) const;
  friend std::ostream & operator<<(std::ostream& out, const DockingLowRes & dp );

    bool flags_and_objects_are_in_sync_;
  bool first_apply_with_current_setup_;

    // Add by dK
    // docking
  DockJumps movable_jumps_;

    // Add by DK
  protocols::moves::SequenceMoverOP docking_lowres_protocol_;
    core::scoring::ScoreFunctionCOP scorefxn_;
    
protected:
    /// @brief Performs the portion of setup of non-primitive members that requires a pose - called on apply
    virtual void finalize_setup( core::pose::Pose & pose);
        
private:
    // protocol stuff
  //core::scoring::ScoreFunctionCOP scorefxn_;
  core::kinematics::MoveMapOP movemap_;
  protocols::rigid::RigidBodyPerturbNoCenterMoverOP rb_mover_;
  protocols::moves::MonteCarloOP mc_;

    // Comment out by DK
  // docking
  //DockJumps movable_jumps_;
  core::Real trans_magnitude_, rot_magnitude_, accept_rate_;
  core::Size inner_cycles_, outer_cycles_; //rb_jump_
  bool chi_, bb_, nb_list_;
  core::Real temperature_;

  /// @brief Sets up the instance of DockingLowRes and initializes all members based on values passed in at construction
  ///   or via the command line.
  void init(
    DockJumps const movable_jumps,
    core::scoring::ScoreFunctionCOP scorefxn
  );
};

} // docking
} // protocols

#endif