DockMinMover.hh

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/// @file docking_min_protocol
/// @brief
/// @author Robin A Thottungal (raugust1@jhu.edu)
#ifndef INCLUDED_protocols_docking_DockMinMover_hh
#define INCLUDED_protocols_docking_DockMinMover_hh

// Unit Headers
#include <protocols/docking/DockMinMover.fwd.hh>
#include <protocols/docking/DockingHighRes.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>

#include <core/kinematics/MoveMap.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/TrialMover.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace docking{

//DockMinMover
class DockMinMover : public DockingHighRes {
public:
  /// @brief Default constructor
  DockMinMover();

  /// @brief Constructor with two arguments.  The first is the DockJumps, the second is a scorefunction to use for
  /// minimization.
  DockMinMover(
    DockJumps const movable_jumps,
    core::scoring::ScoreFunctionOP scorefxn
  );
  //JQX: constructor with mc_ object
  DockMinMover(
         DockJumps const movable_jumps,
         core::scoring::ScoreFunctionOP scorefxn,
         moves::MonteCarloOP mc
  );
  
  
  /// @brief Constructor with seven arguments.  The first is the DockJumps, the second is a movemap, the third is a
  /// scorefunction, the fourth is the minimization type (as a string), the fifth is the tolerance, the sixth is a boolean
  /// for the nb_list and the seventh is a MonteCarloOP
  DockMinMover(
    DockJumps const movable_jumps,
    core::kinematics::MoveMapOP movemap,
    core::scoring::ScoreFunctionOP scorefxn,
    std::string min_type,
    core::Real min_tolerance,
    bool nb_list,
    moves::MonteCarloOP mc
  );

  ~DockMinMover();

  /// @brief Sets up the default values for the obejct including the movemap and minimization type.
  void set_default();

  /// @brief setters for member variables
  void set_min_type( std::string min_type ) { min_type_ = min_type; }
  void set_min_tolerance( core::Real min_tolerance ) { min_tolerance_ = min_tolerance; }

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

  virtual std::string get_name() const;


private:
  core::kinematics::MoveMapOP movemap_;
  std::string min_type_;
  core::Real min_tolerance_;
  bool nb_list_;
  moves::MonteCarloOP mc_;
  moves::TrialMoverOP minimize_trial_;
};

}
}
#endif