LoopMover_QuickCCD.hh

Go to the documentation of this file.

// -*- 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
/// @brief
/// @author Mike Tyka

#ifndef INCLUDED_protocols_loops_loop_mover_perturb_LoopMover_QuickCCD_hh
#define INCLUDED_protocols_loops_loop_mover_perturb_LoopMover_QuickCCD_hh

// package headers
#include <protocols/loops/loop_mover/perturb/LoopMover_QuickCCD.fwd.hh>
#include <protocols/loops/loop_mover/IndependentLoopMover.hh>
#include <protocols/moves/Mover.hh>

// project headers
#include <core/types.hh>
#include <core/fragment/FragSet.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


// C++ Headers


namespace protocols {
namespace loops {
namespace loop_mover {
namespace perturb {

/// @brief LoopMover utilizing fragment insertion, ccd loop closure, and
/// minimization
class LoopMover_Perturb_QuickCCD: public IndependentLoopMover {

public: // construct/destruct

  /// @brief Loops constructor
  /// @remarks Will be initialized with centroid level score function 'score4L'.
  LoopMover_Perturb_QuickCCD();


  /// @brief Loops constructor
  /// @param[in] loops_in the set of loops to model
  /// @remarks Will be initialized with centroid level score function 'score4L'.
  LoopMover_Perturb_QuickCCD(
    protocols::loops::LoopsOP loops_in
  );

  /// @brief Loops & ScoreFunction constructor
  /// @param[in] loops_in the set of loops to model
  /// @param[in] scorefxn desired ScoreFunction
  LoopMover_Perturb_QuickCCD(
    protocols::loops::LoopsOP loops_in,
    core::scoring::ScoreFunctionOP scorefxn
  );

  /// @brief Loops & ScoreFunction constructor
  /// @param[in] loops_in the set of loops to model
  /// @param[in] scorefxn desired ScoreFunction
  /// @param[in] fragset is the FragSet to be used
  /// line?
  LoopMover_Perturb_QuickCCD(
    protocols::loops::LoopsOP loops_in,
    core::scoring::ScoreFunctionOP scorefxn,
    core::fragment::FragSetOP fragset
  );

  //destructor
  ~LoopMover_Perturb_QuickCCD();

  virtual std::string get_name() const;

public: // virtual constructors

  /// @brief clone this object
  virtual protocols::moves::MoverOP clone() const;

public: // accessors

  /// @brief randomize loops prior to loop modeling?
  inline
  bool randomize_loop() const {
    return randomize_loop_;
  }


public: // mutators


  /// @brief indicate whether loops should be randomized prior to modeling
  inline
  void randomize_loop( bool const flag ) {
    randomize_loop_ = flag;
  }


  /// @brief set default settings
  /// @details default settings are as follows:
  ///  <ul>
  ///      <li> randomize_loop() = true
  ///  </ul>
  void set_default_settings() {
    randomize_loop_ = true;
  }

protected: // virtual loop operations

  /// @brief loop modeling protocol implementation
  virtual LoopResult model_loop(
    core::pose::Pose & pose,
    protocols::loops::Loop const & loop
  );
    
    virtual basic::Tracer & tr() const;
    
protected: // data. should be private!

  /// @brief randomize loops prior to performing loop modeling?
  bool randomize_loop_;
}; // class LoopMover_Perturb_QuickCCD


void fast_ccd_close_loops(
  core::pose::Pose & pose,
  protocols::loops::Loop const & loop,
  core::kinematics::MoveMap & mm
);

} //namespace perturb
} //namespace loop_mover
} //namespace loops
} //namespace protocols

#endif //INCLUDED_protocols_loops_loop_mover_perturb_LoopMover_QuickCCD_hh