SidechainMinMover.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
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/// @file
/// @brief
/// @author Sid Chaudhury
#ifndef INCLUDED_protocols_docking_SidechainMinMover_hh
#define INCLUDED_protocols_docking_SidechainMinMover_hh

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

// Project headers
#include <protocols/scoring/Interface.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pack/task/PackerTask.hh>

#include <protocols/simple_moves/MinMover.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace docking {

class SidechainMinMover : public DockingHighRes {
public:

  /// @brief Default constructor
  SidechainMinMover();

  /// @brief Constructor with one argument - the scoerfunction to minimize with
  SidechainMinMover( core::scoring::ScoreFunctionOP scorefxn );

  /// @brief Constructor with two arguments.  The first is the scorefunction to minimize with, the second is a movemap
  SidechainMinMover( core::scoring::ScoreFunctionOP scorefxn,core::kinematics::MoveMapOP movemap );

  /// @brief Constructor with two arguments. The first is the scorefunction to minimize with, the second is a task
  SidechainMinMover( core::scoring::ScoreFunctionOP scorefxn, core::pack::task::PackerTaskOP);

  /// @brief Constructor with two arguments. The first is the scorefunction to minimize with, the second is a taskfactory
  SidechainMinMover( core::scoring::ScoreFunctionOP scorefxn, core::pack::task::TaskFactoryCOP );

  /// @brief Constructor with two arguments.  The first is the jump that docking will occur over, the second is the
  ///   scorefunction to minimize with.
  SidechainMinMover( core::Size rb_jump, core::scoring::ScoreFunctionOP scorefxn );

  // destructor
  ~SidechainMinMover();


  /// @brief Completes the setup of a default instantiation of a SideChainMinMover
  void set_default();


  void set_minmover( protocols::simple_moves::MinMoverOP minmover );

  void update_movemap( core::pose::Pose & pose );

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

protected:
  protocols::simple_moves::MinMoverOP minmover_;
  core::kinematics::MoveMapOP movemap_;
  core::pack::task::PackerTaskOP task_;
  bool update_movemap_;
};


class InterfaceSidechainMinMover : public SidechainMinMover {
public:

  //default constructor
  InterfaceSidechainMinMover();

  // constructor with arguments
  InterfaceSidechainMinMover(
    core::Size rb_jump,
    core::scoring::ScoreFunctionOP scorefxn,
    core::Real interface_dist=8.0
  );

  // destructor
  ~InterfaceSidechainMinMover();

  void set_default();

  void set_interface_dist( core::Real interface_dist);
  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

private:
  core::Real interface_dist_;

  protocols::scoring::InterfaceOP interface_;
};

} //docking
} // protocols


#endif