RepackSidechainsMover.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 Oliver Lange


#ifndef INCLUDED_protocols_simple_moves_RepackSidechainsMover_hh
#define INCLUDED_protocols_simple_moves_RepackSidechainsMover_hh

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

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

#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.hh>

#include <utility/vector1.hh>




namespace protocols {
namespace simple_moves {

/// @brief A protocols::moves::Mover that packs the side-chains (very similar to pack_missing_sidechains()

class RepackSidechainsMover : public protocols::moves::Mover {
public:
  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;

public:
  ///@brief default constructor
  RepackSidechainsMover();

  /// @brief constructor with typename
  //  protocols::simple_moves::RepackSidechainsMover( std::string const & );

  /// @brief Constructs a RepackSidechainsMover with PackerTask  <task>
  /// evaluated using  <scorefxn>
  ///
  /// ScoreFunction  scorefxn   /function to minimize while changine rotamers
  /// PackerTask     task       /object specifying what to design/pack
  /// Size (int)     nloop      /number of loops in the Pose (???)
  RepackSidechainsMover(
    ScoreFunctionCOP scorefxn
  );

  // copy constructor
  RepackSidechainsMover( RepackSidechainsMover const & other );

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

  ///@brief parse XML (specifically in the context of the parser/scripting scheme)
  virtual void parse_my_tag(
    TagPtr const,
    protocols::moves::DataMap &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  ///@brief parse "scorefxn" XML option (can be employed virtually by derived Packing movers)
  virtual void parse_score_function(
    TagPtr const,
    protocols::moves::DataMap const &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  ///@brief required in the context of the parser/scripting scheme
  virtual protocols::moves::MoverOP fresh_instance() const;

  ///@brief required in the context of the parser/scripting scheme
  virtual protocols::moves::MoverOP clone() const;

  void set_scorefxn( ScoreFunctionCOP sf );

  ScoreFunctionCOP scorefxn() const { return scorefxn_; };

protected:
private:
  // pointers to data that are passed in
  ScoreFunctionCOP scorefxn_;
};

// note: it is better to create new files, instead of adding additional classes here

} // moves
} // protocols

#endif