DihedralConstraintsScore.hh

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// 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.
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/// @file   protocols/frag_picker/scores/DihedralConstraintsScore.hh
/// @brief
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_scores_DihedralConstraintsScore_hh
#define INCLUDED_protocols_frag_picker_scores_DihedralConstraintsScore_hh

#include <protocols/frag_picker/scores/DihedralConstraintsScore.fwd.hh>
#ifdef  WIN32
#include <protocols/frag_picker/scores/FourAtomsConstraintData.hh>
#endif

#include <protocols/frag_picker/scores/AtomBasedConstraintsScore.hh>

// package headers
#include <protocols/frag_picker/scores/FragmentScoringMethod.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.fwd.hh>
#include <protocols/frag_picker/FragmentPicker.fwd.hh>
// mini
#include <core/scoring/constraints/FuncFactory.hh>
#include <numeric/xyzVector.hh>

#include <protocols/frag_picker/scores/FourAtomsConstraintData.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace frag_picker {
namespace scores {

/// @brief Scores a fragment with a set of Dihedral constraints
class DihedralConstraintsScore: public AtomBasedConstraintsScore {
public:

  /// @brief Prepare an atom-based score that utilizes some user-defined atoms
  /// @detailed User may provide names of atoms that will be cached when a new
  /// chunk is considered (i.e. at every do_caching() call)
  DihedralConstraintsScore(Size, Real, bool, std::string, Size, utility::vector1<
      std::string>);

  /// @brief Prepare an atom-based score that utilizes the following predefined atoms: N, CA, C, O and CB
  /// @detailed These atoms that will be cached when a new
  /// chunk is considered (i.e. at every do_caching() call)
  DihedralConstraintsScore(Size, Real, bool, std::string, Size);

  /// @brief Calculates the score
  bool cached_score(FragmentCandidateOP, FragmentScoreMapOP);

private:
  utility::vector1<utility::vector1<FourAtomsConstraintDataOP> > data_;
  void read_constraints(std::string);
  Size get_atom_type(std::string atom_name);
  core::scoring::constraints::FuncFactory factory_;
};


/// @brief  Maker class that produces a new DihedralConstraintsScore object
class MakeDihedralConstraintsScore: public MakeFragmentScoringMethod {
public:

  MakeDihedralConstraintsScore() :
    MakeFragmentScoringMethod("DihedralConstraintsScore") {
  }

  FragmentScoringMethodOP make(Size, Real, bool, FragmentPickerOP, std::string);
};
} // scores
} // frag_picker
} // protocols

#endif /* INCLUDED_protocols_frag_picker_scores_AtomPairConstraintsScore_HH */