DockingEnsemblePrepackProtocol.hh

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// rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
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//    Rosetta Commons.
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/// @file DockingEnsemblePrepackProtocol
/// @brief Prepacking of the bound structure before docking with ensembles
/// @author Monica Berrondo

#ifndef INCLUDED_protocols_docking_DockingEnsemblePrepackProtocol_HH
#define INCLUDED_protocols_docking_DockingEnsemblePrepackProtocol_HH

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

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

// Project headers
// AUTO-REMOVED #include <protocols/moves/ConformerSwitchMover.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 DockingEnsemblePrepackProtocol : public DockingHighRes {
public:
  /// @brief Default constructor
  DockingEnsemblePrepackProtocol();

  ~DockingEnsemblePrepackProtocol();
  
  /// @brief Assigns default values to members
  void setup_defaults();
  
  /// @brief Instantiates and configures movers used by DockingEnsemblePrepackProtocol
  void setup_pack_operation_movers();
  
  
  void apply( core::pose::Pose & );

  virtual std::string get_name() const;

  void set_ensemble1( std::string ensemble1 ) { ensemble1_filename_ = ensemble1; }
  void set_ensemble2( std::string ensemble2 ) { ensemble2_filename_ = ensemble2; }

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_;

  // ensemble objects
  DockingEnsembleOP ensemble1_;
  DockingEnsembleOP ensemble2_;
  std::string ensemble1_filename_, ensemble2_filename_;
  
  /// @brief Performs setup that requires a pose
  void finalize_setup( core::pose::Pose & );
  void register_options();
  void init_from_options();
};

}
}
#endif