JCoupling.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (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
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/// @file   protocols/frag_picker/scores/FragmentCrmsd.hh
/// @brief  Object that scores a fragment by its crmsd to the native
/// @author Nikolas Sgourakis sgourn@u.w.edu

#ifndef INCLUDED_protocols_frag_picker_scores_JCoupling_hh
#define INCLUDED_protocols_frag_picker_scores_JCoupling_hh

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

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

// AUTO-REMOVED #include <ObjexxFCL/FArray1D.hh>

#include <protocols/frag_picker/JCouplingIO.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace frag_picker {
namespace scores {


/// @brief  scores a fragment by the JCouplings
class JCoupling: public CachingScoringMethod {
public:

  /// @brief  creates a
  /// @detailed
  JCoupling(Size, Real, bool, JCouplingIO&);

  void do_caching(VallChunkOP);
  void clean_up();
  bool cached_score(FragmentCandidateOP, FragmentScoreMapOP);
  bool score(FragmentCandidateOP, FragmentScoreMapOP);

private:
  //std::string cached_scores_id_; // cache is not yet built
  JCouplingIO data_;
  Size len_;
  Real A_, B_, C_, THETA_;
};

/// @brief  Matker class that produces a new JCoupling object
class MakeJCoupling: public MakeFragmentScoringMethod {
public:

  MakeJCoupling() :
    MakeFragmentScoringMethod("JCoupling") {
  }

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

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

#endif // INCLUDED_protocols_frag_picker_scores_JCoupling_HH