DockingPrepackProtocol.hh

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//
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/// @file DockingPrepackProtocol
/// @brief Prepacking of the bound structure before
///        docking
/// @author Robin A Thottungal (raugust1@jhu.edu)
#ifndef INCLUDED_protocols_docking_DockingPrepackProtocol_hh
#define INCLUDED_protocols_docking_DockingPrepackProtocol_hh

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

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

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

#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/rigid/RigidBodyMover.fwd.hh>
#include <protocols/simple_moves/PackRotamersMover.fwd.hh>
#include <protocols/simple_moves/RotamerTrialsMinMover.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace docking{

using namespace protocols::moves;

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

  ~DockingPrepackProtocol();

  /// @brief Assigns default values to members
  void setup_defaults();

  /// @biref Instantiates and configures movers used by DockingPrepackProtocol
  void setup_pack_operation_movers();


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

  virtual std::string get_name() const;

  /// @biref Scores and outputs the pose - jd2 compatible.
  void score_and_output(std::string filename,core::pose::Pose &);
  void set_dock_ppk(bool dock_ppk);

private:
  // add @brief for members
  utility::vector1< rigid::RigidBodyTransMoverOP > trans_away_vec_;
  utility::vector1< rigid::RigidBodyTransMoverOP > trans_back_vec_;

  core::Real trans_magnitude_;

  protocols::simple_moves::RotamerTrialsMinMoverOP rtmin_mover_;
  protocols::simple_moves::PackRotamersMoverOP prepack_full_repack_;
  SidechainMinMoverOP scmin_mover_;
  SequenceMoverOP pack_operations_;
  bool dock_ppk_;
    FaDockingSlideIntoContactOP fa_dock_slide_into_contact_;

  /// @brief Performs setup that requires a pose
  void finalize_setup( core::pose::Pose & );
  void register_options();
  void init_from_options();
};

}
}
#endif