SameChiBinComboGrouper.cc

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/// @file   protocols/match/output/SameChiBinComboGrouper.cc
/// @brief
/// @author Alex Zanghellini (zanghell@u.washington.edu)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), porting to mini

// Unit headers
#include <protocols/match/output/SameChiBinComboGrouper.hh>

// Package headers
#include <protocols/match/output/MatchGrouper.hh>
#include <protocols/match/output/UpstreamHitCacher.hh>
#include <protocols/match/Hit.hh>

// Project headers
#include <core/conformation/Residue.hh>
// AUTO-REMOVED #include <core/scoring/ScoringManager.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>
#include <core/pack/dunbrack/SingleResidueDunbrackLibrary.hh>

// Utility headers
#include <utility/exit.hh>

#include <utility/OrderedTuple.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace match {
namespace output {

SameChiBinComboGrouper::SameChiBinComboGrouper() : n_geometric_constraints_( 0 ) {}
SameChiBinComboGrouper::SameChiBinComboGrouper( Size ncst ) : n_geometric_constraints_( ncst ) {}

SameChiBinComboGrouper::~SameChiBinComboGrouper() {}

SameChiBinComboGrouper::Size
SameChiBinComboGrouper::assign_group_for_match(
  match const & m
)
{
  return assign_group_for_match( match_dspos1( m, 1 ) );
}

SameChiBinComboGrouper::Size
SameChiBinComboGrouper::assign_group_for_match(
  match_dspos1 const & m
)
{
  using namespace core::scoring;
  using namespace core::pack::dunbrack;

  runtime_assert( m.upstream_hits.size() == n_geometric_constraints_ );

  RotamerLibrary const & rotlib( RotamerLibrary::get_instance() );

  utility::vector1< Size > rot_vector( n_geometric_constraints_ * 3, 0 );
  for ( Size ii = 1; ii <= n_geometric_constraints_; ++ii ) {
    rot_vector[ ii ] = m.upstream_hits[ ii ].scaffold_build_id();
    core::conformation::ResidueCOP iires = hit_cacher_->upstream_conformation_for_hit( ii, fake_hit( m.upstream_hits[ ii ] ) );

    /*
    for ( Size jj = 1; jj <= iires->nchi(); ++jj ) {
      core::Vector p1, p2, p3, p4;
      p1 = iires->xyz( iires->chi_atoms( jj )[ 1 ] );
      p2 = iires->xyz( iires->chi_atoms( jj )[ 2 ] );
      p3 = iires->xyz( iires->chi_atoms( jj )[ 3 ] );
      p4 = iires->xyz( iires->chi_atoms( jj )[ 4 ] );

      std::cout << "res chi reported: chi " << jj << " " << iires->chi( jj ) << " real: "
        << numeric::constants::d::radians_to_degrees * numeric::dihedral_radians(
        p1, p2, p3, p4 ) << std::endl;

    }*/

    rot_vector[ n_geometric_constraints_ + ii ] = iires->aa();

    SingleResidueRotamerLibraryCAP srrl( rotlib.get_rsd_library( iires->type() ) );
    if ( ! srrl ) {
      /// ?!?! What do we without a library?
      rot_vector[ 2*n_geometric_constraints_ + ii ] = 1;
    } else {
      SingleResidueDunbrackLibraryCAP srdl(
        dynamic_cast< SingleResidueDunbrackLibrary const * > ( srrl.get() ));
      if ( srdl ) {
        RotVector rotvect;
        srdl->get_rotamer_from_chi( iires->chi(), rotvect );
        rot_vector[ 2*n_geometric_constraints_ + ii ] = srdl->rotwell_2_rotno( rotvect );
      } else {
        /// ?!?! What do we do with a non-dunbrack library?
        rot_vector[ 2*n_geometric_constraints_ + ii ] = 1;
      }
    }
  }

  ChiBinComboCountMap::const_iterator iter = chibin_combo_indexer_.find( rot_vector );
  if ( iter == chibin_combo_indexer_.end() ) {
    Size next_index = chibin_combo_indexer_.size() + 1;
    chibin_combo_indexer_[ rot_vector ] = next_index;
    return next_index;
  } else {
    return iter->second;
  }
}

void
SameChiBinComboGrouper::reset()
{
  chibin_combo_indexer_.clear();
}

void
SameChiBinComboGrouper::set_n_geometric_constraints( Size n_csts )
{
  n_geometric_constraints_ = n_csts;
}

void
SameChiBinComboGrouper::set_hit_cacher( UpstreamHitCacherOP cacher )
{
  hit_cacher_ = cacher;
}


}
}
}