LoopAnalyzerMover.hh

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// vi: set ts=2 noet:
//
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/// @file /protocols/analysis/LoopAnalyzerMover.hh
/// @brief LoopAnalyzerMover examines loop structures and packages extra scores into a Job object
/// @author Steven Lewis

#ifndef INCLUDED_protocols_analysis_LoopAnalyzerMover_hh
#define INCLUDED_protocols_analysis_LoopAnalyzerMover_hh

// Unit Headers
#include <protocols/analysis/LoopAnalyzerMover.fwd.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/loops/Loops.fwd.hh>

// Utility Headers
#include <core/types.hh>
// AUTO-REMOVED #include <utility/vector1.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace analysis {

class LoopAnalyzerMover : public protocols::moves::Mover {

public:

  LoopAnalyzerMover( protocols::loops::Loops const & loops, bool const tracer = false );

  virtual ~LoopAnalyzerMover();

  ///@brief do not use a default constructor with this class - function exists as part of the remove #include drive
  LoopAnalyzerMover();

  LoopAnalyzerMover( LoopAnalyzerMover const & rhs );

private:
  ///@brief not implemented and deliberately uncallable - the tracer boolean can't be reset; why do you need this anyway?
  LoopAnalyzerMover & operator = ( LoopAnalyzerMover const & rhs );

public:
  ///@brief apply function will calculate data about the input pose.  It is not intended to modify the pose itself (conformation and energies objects) although it may toss data into the DataCache or a Job object.
  virtual void apply( core::pose::Pose & input_pose );

  virtual std::string get_name() const;

private:
  ///@brief places cutpoints in the loops, scores chainbreak, removes cutpoints
  void calculate_all_chainbreaks( core::pose::Pose & pose );

  ///@brief ctor helper: create scorefunction
  void set_sf();

  ///@brief convert loops into positions (must wait until pose, thus not in ctor)
  void find_positions( core::pose::Pose const & pose );

private:
  ///@brief used to store a copy of the input loops
  protocols::loops::LoopsCOP loops_;

  ///@brief output to tracer or PDB/silent file
  bool const tracer_;

  ///@brief used to calculate positions to examine - loops +- 1 position are interesting, but vary w/termini, etc
  utility::vector1< core::Size > positions_;

  ///@brief scorefunction used to apply multiple individual terms at once, not as a cohesive unit
  core::scoring::ScoreFunctionOP sf_;

  ///@brief scorefunction for chainbreak score
  core::scoring::ScoreFunctionOP chbreak_sf_;

  ///brief remember chainbreak scores
  utility::vector1< core::Real > scores_;

}; //class LoopAnalyzerMover

}//analysis
}//protocols

#endif //INCLUDED_protocols_analysis_LoopAnalyzerMover_HH