SnugDock.hh

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// -*- 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.
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/// @file protocols/antibody2/SnugDock.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_SnugDock_HH
#define INCLUDED_protocols_antibody2_SnugDock_HH

// Unit headers
#include <protocols/antibody2/SnugDock.fwd.hh>
#include <protocols/docking/DockingHighRes.hh>

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


// Project headers
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/simple_moves/SwitchResidueTypeSetMover.fwd.hh>

// C++ headers
#include <iostream>

using namespace core;
namespace protocols {
namespace antibody2 {

class SnugDock: public docking::DockingHighRes {
public: // boiler plate / virtuals
  // default constructor
  SnugDock();

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

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

  // destructor
  virtual ~SnugDock();
  
  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 SnugDock class
  static void register_options();

public:
  Size number_of_high_resolution_cycles() const;
  void number_of_high_resolution_cycles( Size const number_of_high_resolution_cycles );
  void set_antibody_info( AntibodyInfoOP antibody_info );

  void show( std::ostream & out=std::cout );
  friend std::ostream & operator<<(std::ostream& out, SnugDock const & snugdock );

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

private: // data
  AntibodyInfoOP antibody_info_;
  moves::MonteCarloOP mc_;

  // Movers
  moves::RandomMoverOP high_resolution_step_;
  std::string loop_refinement_method_;
  antibody2::CDRsMinPackMinOP pre_minimization_;

private:
  Size number_of_high_resolution_cycles_;

}; // class SnugDock

} // namespace antibody2
} // namespace protocols

#endif // INCLUDED_protocols_antibody2_SnugDock_HH