ScoreMover.hh

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// 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.
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/// @file   ScoreMover.hh
/// @brief
/// @author Monica Berrondo

#ifndef INCLUDED_protocols_simple_moves_ScoreMover_hh
#define INCLUDED_protocols_simple_moves_ScoreMover_hh

// Unit headers
#include <protocols/simple_moves/ScoreMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/filters/Filter.fwd.hh>

#include <core/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {

class ScoreMover : public moves::Mover {

public:
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;

public:
  /// @brief
  ///   empty constructor fills values with the values
  ///   read in from the commandline
  ScoreMover();

  ~ScoreMover();

  ///@brief constructor
  ///@details creates the ScoreMover with the names passed in rather than
  ///   taken from the commandline
  ///   patch is not necessary
  ScoreMover( std::string const &, std::string const & patch = "" );

  ///@brief constructor
  ///@details creates the ScoreMover with the scorefunction itself passed in
  ScoreMover( ScoreFunctionOP );

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

  virtual
  void parse_my_tag(
    TagPtr const,
    moves::DataMap &,
    protocols::filters::Filters_map const &,
    moves::Movers_map const &,
    Pose const & );
  void parse_def( utility::lua::LuaObject const & def,
    utility::lua::LuaObject const & score_fxns,
    utility::lua::LuaObject const & tasks,
    protocols::moves::MoverCacheSP cache );

  static void register_options();

  ///@brief add an rms to the score_map
  /// TODO possibly find a better way to do this?
  /// for now, there are too many different rmsd calculation
  /// functions to be able to do the actual calculation in the protocols::moves::Mover
  void insert_rms( core::Real rms ) { score_map_["rms"] = rms; }

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

  void set_verbose( bool value ) { verbose_ = value; }

  ScoreFunctionOP score_function() const;

  void set_score_file( std::string scorefile ) { scorefile_ = scorefile; }

private:
  ScoreFunctionOP score_function_;
  std::map< std::string, core::Real > score_map_;
  bool verbose_;
  std::string scorefile_;

};

} // simple_moves
} // protocols

#endif //INCLUDED_protocols_simple_moves_ScoreMover_HH