CDRsMinPackMin.hh

Go to the documentation of this file.

// -*- 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.
// (c) This file is part of the Rosetta software suite and is made available
// (c) under license. The Rosetta software is developed by the contributing
// (c) members of the Rosetta Commons. For more information, see
// (c) http://www.rosettacommons.org. Questions about this can be addressed to
// (c) University of Washington UW TechTransfer, email:license@u.washington.edu

/// @file protocols/antibody2/CDRsMinPackMin.hh
/// @brief Build a homology model of an antibody2
/// @detailed
///
///
/// @author Jianqing Xu ( xubest@gmail.com )


#ifndef INCLUDED_protocols_antibody2_CDRsMinPackMin_hh
#define INCLUDED_protocols_antibody2_CDRsMinPackMin_hh

#include <core/kinematics/FoldTree.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/types.hh>
#include <protocols/loops/Loops.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/MoverContainer.fwd.hh>

#include <protocols/antibody2/ModelCDRH3.fwd.hh>
#include <protocols/antibody2/AntibodyInfo.hh>
#include <protocols/antibody2/CDRsMinPackMin.fwd.hh>
#include <protocols/antibody2/RefineBetaBarrel.fwd.hh>
#include <utility/vector1.hh>

using namespace core;
namespace protocols {
namespace antibody2 {

class CDRsMinPackMin: public moves::Mover {
public:

  CDRsMinPackMin(AntibodyInfoOP antibody_info);

  CDRsMinPackMin(
    AntibodyInfoOP antibody_info, 
    core::scoring::ScoreFunctionOP scorefxn,
    core::pack::task::TaskFactoryOP tf,
    core::kinematics::MoveMapOP movemap
  );

  // default destructor
  ~CDRsMinPackMin();

  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

  void set_task_factory(core::pack::task::TaskFactoryCOP tf);
  void set_move_map(core::kinematics::MoveMapCOP movemap);

  // simple inline setters
  void set_sc_min (bool scmin) {sc_min_ = scmin ;}
  void set_rt_min (bool rtmin) {rt_min_ = rtmin ;}
  void set_turnoff_minimization(bool setting) {
    turnoff_minimization_=setting;
  }

  void show( std::ostream & out=std::cout );
  friend std::ostream & operator<<(std::ostream& out, const CDRsMinPackMin & ab_m_2 );
    

private:
  bool sc_min_;
  bool rt_min_;
  bool turnoff_minimization_;
  /// @brief refine H3 only
  core::Real cen_cst_, high_cst_;

  // Benchmark mode for shorter_cycles
  bool benchmark_;
  core::Size update_rounds_;
  //to update the task factory and movemap auto-ly

  void finalize_setup( core::pose::Pose & pose );
  void init();   
  bool user_defined_; // for constructor options passed to init

  AntibodyInfoOP ab_info_;
  core::scoring::ScoreFunctionOP loop_scorefxn_highres_;
  protocols::moves::SequenceMoverOP cdr_sequence_move_ ;
  core::kinematics::MoveMapOP allcdr_map_;
  core::pack::task::TaskFactoryOP tf_;
  std::string min_type_;
  core::Real Temperature_;
  core::Real min_tolerance_;
    


}; // class CDRsMinPackMin
    
    
} // namespace antibody2
} // namespace protocols

#endif