AtomPairConstraintsScore.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.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/frag_picker/scores/AtomPairConstraintsScore.hh
/// @brief
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_scores_AtomPairConstraintsScore_hh
#define INCLUDED_protocols_frag_picker_scores_AtomPairConstraintsScore_hh

#include <protocols/frag_picker/scores/AtomPairConstraintsScore.fwd.hh>
#include <protocols/frag_picker/scores/AtomBasedConstraintsScore.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>
#include <protocols/frag_picker/FragmentPicker.fwd.hh>
// mini
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/scoring/constraints/FuncFactory.hh>
#include <numeric/xyzVector.hh>

#include <core/scoring/constraints/Func.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace frag_picker {
namespace scores {

/// @brief Scores a fragment with a set of AtomPair constraints
class AtomPairConstraintsScore: public AtomBasedConstraintsScore {
public:

  AtomPairConstraintsScore(Size, Real, bool, std::string, Size, utility::vector1<
      std::string>);

  AtomPairConstraintsScore(Size, Real, bool, std::string, Size);

  bool cached_score(FragmentCandidateOP, FragmentScoreMapOP);

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

/// @brief Holds data about a single distance constraint in the form AtomPairConstraintsScore needs
/// @detailed This class is used by AtomPairConstraintsScore to store data obtained from file
class AtomPairConstraintsData: public utility::pointer::ReferenceCount {
public:

  /// @brief makes a new object
  AtomPairConstraintsData(core::scoring::constraints::FuncOP function,
      Size offset, Size first_atom, Size second_atom) {
    offset_ = offset;
    func_ = function;
    first_atom_ = first_atom;
    second_atom_ = second_atom;
  }

  virtual ~AtomPairConstraintsData() ; // auto-removing definition from header{}

  inline Size get_offset() {
    return offset_;
  }

  inline Size get_first_atom() {
    return first_atom_;
  }

  inline Size get_second_atom() {
    return second_atom_;
  }

  inline core::scoring::constraints::FuncOP get_function() {
    return func_;
  }

private:
  Size offset_;
  core::scoring::constraints::FuncOP func_;
  Size first_atom_;
  Size second_atom_;
};

/// @brief  Maker class that produces a new AtomPairConstraintsScore object
class MakeAtomPairConstraintsScore: public MakeFragmentScoringMethod {
public:

  MakeAtomPairConstraintsScore() :
    MakeFragmentScoringMethod("AtomPairConstraintsScore") {
  }

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

#endif /* INCLUDED_protocols_frag_picker_scores_AtomPairConstraintsScore_HH */