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

/// @file
/// @brief
/// @author Sagar Khare (khares@uw.edu)

#ifndef INCLUDED_protocols_enzdes_PackRotamersMoverPartGreedy_hh
#define INCLUDED_protocols_enzdes_PackRotamersMoverPartGreedy_hh

// Unit headers
//#include <protocols/simple_moves/PackRotamersMoverPartGreedy.fwd.hh>
#include <protocols/moves/Mover.hh>

// Project headers
#include <core/types.hh>

#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <utility/vector1.hh>



namespace protocols {
namespace enzdes {

/// @brief a mover that packs the side-chains around a given set of target residues in a greedy fashion, and then packs the rest using the sim annealer.

class PackRotamersMoverPartGreedy: public protocols::moves::Mover {
  
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef core::pack::task::TaskFactoryOP TaskFactoryOP;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;

public:
  ///@brief default constructors
   PackRotamersMoverPartGreedy(
    ScoreFunctionOP scorefxn,
    PackerTaskOP task,
    utility::vector1 <core::Size> target_residues
  );
  
  PackRotamersMoverPartGreedy();
  
  //std::string PackRotamersMoverPartGreedyCreator::mover_name();

  // destructor
  virtual ~PackRotamersMoverPartGreedy();

   //parser stuff
  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap &, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &pose );
  void apply( core::pose::Pose &pose );
  virtual std::string get_name() const;
  protocols::moves::MoverOP clone() const;
  protocols::moves::MoverOP fresh_instance() const;

  // methods
  void greedy_around(
        core::pose::Pose & pose,
        utility::vector1<core::Size > const & target_res,
        core::pack::task::PackerTaskOP task,
        core::scoring::ScoreFunctionCOP scorefxn
  );
  
  utility::vector1< core::Size > compute_designable_neighbors(
                                  core::Size const & position,
                                  core::pack::task::PackerTaskCOP task,
                                  core::pose::Pose const & pose
  );
  
  void update_task_and_neighbors(
        core::Size const & best_neigh,
        core::pack::task::PackerTaskOP task,
        utility::vector1< core::Size > & current_neighbors
  );

  // getters and setters

  void task_factory( core::pack::task::TaskFactoryOP p );
  void task( core::pack::task::PackerTaskOP task );
  void target_residues (utility::vector1< core::Size > & trg_res);
  
  //choose n best residues interacting with ligand
  utility::vector1<core::Size> choose_n_best( 
    core::pose::Pose const & pose, 
    core::Size const & n_best 
  );
  
private:
  core::scoring::ScoreFunctionOP scorefxn_repack_;
  core::scoring::ScoreFunctionOP scorefxn_repack_greedy_;
  core::scoring::ScoreFunctionOP scorefxn_minimize_;
  core::pack::task::PackerTaskOP task_;
  core::pack::task::TaskFactoryOP task_factory_; 
  utility::vector1< core::Size > target_residues_;
  utility::vector1< core::Size > restrict_to_repacking_;
  bool use_cstids_;
  core::Real threshold_;
  std::string cstid_list_;
  core::Size n_best_;
};


} // moves
} // protocols

#endif