PhiPsiSquareWell.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
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/// @file   protocols/frag_picker/scores/FragmentCrmsd.hh
/// @brief  Object that scores a fragment by its crmsd to the native
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_scores_PhiPsiSquareWell_hh
#define INCLUDED_protocols_frag_picker_scores_PhiPsiSquareWell_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>

#include <ObjexxFCL/FArray1D.hh>

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


namespace protocols {
namespace frag_picker {
namespace scores {

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

/// @brief  scores a fragment by the root mean square deviation of Phi and Psi angles.
class PhiPsiSquareWell: 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
  PhiPsiSquareWell(Size, Real, bool, PhiPsiTalosIO&);

  PhiPsiSquareWell(Size, Real, bool, core::pose::PoseOP);

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

private:
  std::string cached_scores_id_;
  ObjexxFCL::FArray1D_double chunk_phi_;
  ObjexxFCL::FArray1D_double chunk_psi_;
  ObjexxFCL::FArray1D_double query_phi_;
  ObjexxFCL::FArray1D_double query_psi_;
  ObjexxFCL::FArray1D_double query_d_phi_;
  ObjexxFCL::FArray1D_double query_d_psi_;
  ObjexxFCL::FArray1D_double query_dist_;
  ObjexxFCL::FArray1D_double query_s2_;
  utility::vector1<Size> query_cnt_;
  utility::vector1<std::string> query_class_;
  utility::vector1<bool> existing_data_;
};

/// @brief  Matker class that produces a new PhiPsiSquareWell object
class MakePhiPsiSquareWell: public MakeFragmentScoringMethod {
public:

  MakePhiPsiSquareWell() :
    MakeFragmentScoringMethod("PhiPsiSquareWell") {
  }

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

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

#endif // INCLUDED_protocols_frag_picker_scores_PhiPsiSquareWell_HH