PhiPsiRmsd.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.
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/// @file   protocols/frag_picker/scores/PhiPsiRmsd.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_PhiPsiRmsd_hh
#define INCLUDED_protocols_frag_picker_scores_PhiPsiRmsd_hh

// package headers
#include <protocols/frag_picker/FragmentCandidate.fwd.hh>
#include <protocols/frag_picker/PhiPsiTalosIO.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 <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 PhiPsiRmsd: 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
  PhiPsiRmsd(Size priority, Real lowest_acceptable_value, bool use_lowest,
      core::pose::PoseOP reference_pose);
  PhiPsiRmsd(Size, Real, bool, PhiPsiTalosIO&);
  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:
  std::string cached_scores_id_;
  Size n_atoms_;
  ObjexxFCL::FArray1D_double chunk_phi_;
  ObjexxFCL::FArray1D_double chunk_psi_;
  ObjexxFCL::FArray1D_double query_phi_;
  ObjexxFCL::FArray1D_double query_psi_;
  utility::vector1<bool> existing_data_;
  void read_talos_phi_psi(std::string const&);
};

/// @brief  Matker class that produces a new PhiPsiRmsd object
class MakePhiPsiRmsd: public MakeFragmentScoringMethod {
public:

  MakePhiPsiRmsd() :
    MakeFragmentScoringMethod("PhiPsiRmsd") {
  }

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

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

#endif // INCLUDED_protocols_frag_picker_scores_PhiPsiRmsd_HH