SnugDockProtocol.hh

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// vi: set ts=2 noet:
//
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/// @file protocols/antibody2/SnugDockProtocol.hh
/// @brief Dock and antigen to an antibody while optimizing the rigid body orientation of the VH and VL chains and performing CDR loop minimization.
/// @detailed
///
///
/// @author Jianqing Xu ( xubest@gmail.com )
/// @author Brian D. Weitzner ( brian.weitzner@gmail.com )


#ifndef INCLUDED_protocols_antibody2_SnugDockProtocol_HH
#define INCLUDED_protocols_antibody2_SnugDockProtocol_HH

// Unit headers
#include <protocols/antibody2/SnugDockProtocol.fwd.hh>
#include <protocols/moves/Mover.hh>

// Package headers
#include <protocols/antibody2/AntibodyInfo.fwd.hh>
#include <protocols/antibody2/RefineOneCDRLoop.fwd.hh>

// Project headers
#include <protocols/docking/DockingProtocol.fwd.hh>

// C++ headers
#include <iostream>

using namespace core;
namespace protocols {
namespace antibody2 {

class SnugDockProtocol: public moves::Mover {
public: // boiler plate / virtuals
  // default constructor
  SnugDockProtocol();

  // copy constructor
  SnugDockProtocol( SnugDockProtocol const & rhs );

  // assignment operator
  SnugDockProtocol & operator=( SnugDockProtocol const & rhs );

  // destructor
  virtual ~SnugDockProtocol();
  
  virtual void apply( Pose & );
  virtual std::string get_name() const;

  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;

  ///@brief This mover retains state such that a fresh version is needed if the input Pose is about to change
  virtual bool reinitialize_for_new_input() const;

  /// @brief Associates relevant options with the SnugDockProtocol class
  static void register_options();

public:
  void show( std::ostream & out=std::cout );
  friend std::ostream & operator<<(std::ostream& out, SnugDockProtocol const & snugdockprotocol );

private: // methods
  void setup_objects( Pose const & pose );
  void setup_loop_refinement_movers();
  void init();
  void init_for_equal_operator_and_copy_constructor( SnugDockProtocol & lhs, SnugDockProtocol const & rhs);
  void init_options();

  docking::DockingProtocolOP docking() const;

private: // data
  AntibodyInfoOP antibody_info_;

  // Movers
  RefineOneCDRLoopOP low_res_refine_cdr_h2_;
  RefineOneCDRLoopOP low_res_refine_cdr_h3_;
  mutable docking::DockingProtocolOP docking_;
  
  std::string loop_refinement_method_;

}; // class SnugDockProtocol

} // namespace antibody2
} // namespace protocols

#endif // INCLUDED_protocols_antibody2_SnugDockProtocol_HH