CSScore.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/frag_picker/scores/CSScore.hh
/// @brief  Object that scores a fragment by its crmsd to the native
/// @author Robert Vernon

#ifndef INCLUDED_protocols_frag_picker_scores_CSScore_hh
#define INCLUDED_protocols_frag_picker_scores_CSScore_hh

// package headers
#include <protocols/frag_picker/FragmentCandidate.fwd.hh>
#include <protocols/frag_picker/CSTalosIO.hh>
// AUTO-REMOVED #include <protocols/frag_picker/CS2ndShift.hh>

#include <protocols/frag_picker/scores/CachingScoringMethod.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.fwd.hh>

#include <utility/io/ozstream.hh>

// mini
#include <core/types.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace frag_picker {
namespace scores {

typedef utility::vector1<utility::vector1<Real> > Matrix;

  //typedef utility::vector1<utility::vector1<std::pair<Real,Real> > > Score_Matrix;
class CSScore;
typedef utility::pointer::owning_ptr< CSScore > CSScoreOP;
typedef utility::pointer::owning_ptr< CSScore const > CSScoreCOP;


/// @brief  scores a fragment by the root mean square deviation of Phi and Psi angles.
class CSScore: public CachingScoringMethod {
public:

  /// @brief  creates a Phi-Psi-based scoring function.
  /// @detailed Phi-Psi angles from a fragment will be compared to relevant angles in a given pose, which should have the same number of residues a the query sequence

  CSScore(Size, Real, bool, CSTalosIO&);
  void do_caching(VallChunkOP);
  void clean_up();
  bool score(FragmentCandidateOP, FragmentScoreMapOP);
  bool cached_score(FragmentCandidateOP, FragmentScoreMapOP);

  /// @brief  Print debugging informations about a score for a given fragment
  //bool describe_score(FragmentCandidateOP, FragmentScoreMapOP, std::ostream&);

private:

  utility::io::ozstream outfile_;

  //Shift Data. Should be one vector per residue, and residues without shift data should
  //have empty vectors.
  utility::vector1< utility::vector1< std::pair< Size, Real > > > target_shifts_;
  utility::vector1< utility::vector1< std::pair< Real, Real> > > scores_;

  std::string cached_scores_id_;

  utility::vector1<bool> existing_data_;
  void read_talos_phi_psi(std::string const&);
}; // CSScore

/// @brief  Maker class that produces a new CSScore object
class MakeCSScore: public MakeFragmentScoringMethod {
public:

  MakeCSScore() :
    MakeFragmentScoringMethod("CSScore") {
  }

  FragmentScoringMethodOP make(Size, Real, bool, FragmentPickerOP, std::string);
};

} // scores
} // frag_picker
} // protocols

#endif // INCLUDED_protocols_frag_picker_scores_CSScore_HH