CommonFragmentComparators.hh

Go to the documentation of this file.

// -*- 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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   protocols/frag_picker/CommonFragmentComparators.hh
/// @brief provides a few ways to compare fragment candidates
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_CommonFragmentComparators_hh
#define INCLUDED_protocols_frag_picker_CommonFragmentComparators_hh

// package headers
#include <protocols/frag_picker/CommonFragmentComparators.fwd.hh>
#include <protocols/frag_picker/FragmentComparatorBase.hh>
#include <protocols/frag_picker/FragmentCandidate.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.fwd.hh>
#include <protocols/frag_picker/scores/FragmentScoreManager.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace frag_picker {


/// @brief comparator based on a sequence position in a query
class CompareQueryPosition : public FragmentComparatorBase {

public:

  /// @brief compares two fragment candidates
  /// @detailed returns true if second_candidate starts on the later residue than first_candidate
  /// Using this comparator to sort fragment candidates orders them ascending by their sequence position
  bool operator()(
      ScoredCandidate first_candidate,
      ScoredCandidate second_candidate) {
    return (first_candidate.first->get_first_index_in_query()
        < second_candidate.first->get_first_index_in_query());
  }

};

/// @brief comparator based on the total score of fragments
/// @detailed returns true if first pair has lower total score than the second one
class CompareTotalScore : public FragmentComparatorBase {

public:
  /// @brief Sets up the comparator for a given FragmentScoreManager.
  /// @detailed Only the scoring manager knows how to calculate the total score
  /// from a vector of small scores (those gathered in a FragmentScoreMap object)
  CompareTotalScore(scores::FragmentScoreManagerOP scoring) {
    scoring_ = scoring;
  }

  /// @brief compares two fragment candidates
  /// @detailed returns true if second pair has greater total score than the first one.
  /// Using this comparator to sort fragment candidates order them descending according
  /// to their total score
  bool operator()(
      ScoredCandidate first_candidate,
      ScoredCandidate second_candidate) {
    return (scoring_->total_score(first_candidate.second)
        < scoring_->total_score(second_candidate.second));
  }

  ~CompareTotalScore() {}
private:
  scores::FragmentScoreManagerOP scoring_;
};

/// @brief comparator based on the linear combination of some score components
/// @detailed returns true if first pair has lower weighted score than the second one
class CompareByScoreCombination : public FragmentComparatorBase {

public:
  /// @brief Sets up the comparator for a given FragmentScoreManager.
  /// @detailed Only the scoring manager knows how to calculate the total score
  /// from a vector of small scores (those gathered in a FragmentScoreMap object)
  CompareByScoreCombination(utility::vector1<Size> which_components,utility::vector1<Real> weights) {

    assert ( which_components.size() == weights.size() );
    for(Size i=1;i<=which_components.size();i++) {
        components_.push_back( which_components[i] );
        weights_.push_back( weights[i] );
    }
  }

  /// @brief compares two fragment candidates
  /// @detailed returns true if second pair has greater total score than the first one.
  /// Using this comparator to sort fragment candidates order them descending according
  /// to their total score
  bool operator()(
      ScoredCandidate first_candidate,
      ScoredCandidate second_candidate) {

    Real t1(0);
    Real t2(0);
    for(Size i=1;i<=components_.size();i++) {
      t1 += first_candidate.second->at( components_[i] ) * weights_[i];
      t2 += second_candidate.second->at( components_[i] ) * weights_[i];
    }
    return (t1 < t2);
  }

  ~CompareByScoreCombination() {}
private:
  utility::vector1<Size> components_;
  utility::vector1<Real> weights_;
};


/// @brief comparator based on one of the score components calculated for  fragments
/// @detailed returns true if first pair has lower score component than the second one
class CompareScoreComponent : public FragmentComparatorBase {

public:
  /// @brief Sets up the comparator based on a given score component
  CompareScoreComponent(Size component_id) {
    component_id_ = component_id;
  }

  /// @brief compares two fragment candidates
  /// @detailed returns true if second pair has greater total score than the first one.
  /// Using this comparator to sort fragment candidates order them ascending according
  /// to their total score
  bool operator()(
      ScoredCandidate first_candidate,
      ScoredCandidate second_candidate) {
    return (first_candidate.second->get_score_components()[component_id_]
        < second_candidate.second->get_score_components()[component_id_]);
  }

private:
  Size component_id_;
};

} // frag_picker
} // protocols

#endif /* INCLUDED_protocols_frag_picker_CommonFragmentComparators_HH */