NonlocalPair.hh

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//
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/// @file   protocols/frag_picker/nonlocal/NonlocalPair.hh
/// @brief  a nonlocal fragment pair.
/// @author David E. Kim (dekim@u.washington.edu)


#ifndef INCLUDED_protocols_frag_picker_nonlocal_NonlocalPair_hh
#define INCLUDED_protocols_frag_picker_nonlocal_NonlocalPair_hh

// unit headers
#include <protocols/frag_picker/nonlocal/NonlocalPair.fwd.hh>

// package headers
#include <protocols/frag_picker/Contact.hh>
#include <protocols/frag_picker/ContactTypes.hh>
#include <protocols/frag_picker/FragmentCandidate.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.hh>

// type headers
#include <core/types.hh>

// utility headers
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>

// C++ headers
#include <iostream>
#include <map>

namespace protocols {
namespace frag_picker {
namespace nonlocal {

typedef std::pair<Size,Size> PosPair;
typedef std::pair<FragmentCandidateOP, scores::FragmentScoreMapOP> Candidate;

using namespace core;
using namespace protocols::frag_picker;

/// @brief  represents a nonlocal fragment pair.
/// @detailed NonlocalPair contains query start positions for each fragment of pair i and j, and their corresponding fragment candidate
class NonlocalPair: public utility::pointer::ReferenceCount {
public:
  NonlocalPair( Size query_pos_i, Size query_pos_j, Candidate candidate_i, Candidate candidate_j,
      Size candidate_i_rank, Size candidate_j_rank, utility::vector1<ContactOP> & contacts ) {
    query_position_i_ = query_pos_i;
    query_position_j_ = query_pos_j;
    candidate_i_ = candidate_i;
    candidate_j_ = candidate_j;
    candidate_i_rank_ = candidate_i_rank;
    candidate_j_rank_ = candidate_j_rank;
    contacts_ = contacts;
  }

  ~NonlocalPair(){};

  utility::vector1<ContactOP> & get_contacts() {
    return contacts_;
  }

  Candidate get_candidate_i() {
    return candidate_i_;
  }

  Candidate get_candidate_j() {
    return candidate_j_;
  }

  Size get_candidate_i_rank() {
    return candidate_i_rank_;
  }

  Size get_candidate_j_rank() {
    return candidate_j_rank_;
  }

  Size get_query_pos_i() {
    return query_position_i_;
  }

  Size get_query_pos_j() {
    return query_position_j_;
  }

  void print(std::ostream& out) {
    out << "pair: " << query_position_i_ << " " << query_position_j_  << " " <<
    candidate_i_.first->get_residue(1)->resi() << " " << candidate_j_.first->get_residue(1)->resi() <<
    " " << candidate_i_rank_ << " " << candidate_j_rank_;
    std::map<ContactType, Size> contact_type_cnt;
    std::map<ContactType, Size>::iterator iter;
    for (Size i=1; i<=contacts_.size(); ++i) contact_type_cnt[contacts_[i]->type()]++;
    for ( iter = contact_type_cnt.begin(); iter != contact_type_cnt.end(); iter++ )
      out << " " << contact_name(iter->first) << " " << iter->second;
    out << std::endl;
    candidate_i_.first->print_fragment(out);
    out << std::endl;
    candidate_j_.first->print_fragment(out);
    out << std::endl;
  }

private:
  Size query_position_i_;
  Size query_position_j_;
  Candidate candidate_i_;
  Candidate candidate_j_;
  Size candidate_i_rank_;
  Size candidate_j_rank_;
  utility::vector1<ContactOP> contacts_;
};

} // nonlocal
} // frag_picker
} // protocols


#endif /* INCLUDED_protocols_frag_picker_nonlocal_NonlocalPair_HH */