TorsionBinSimilarity.cc

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// -*- 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 && 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/scores/TorsionBinSimilarity.cc
/// @brief
/// @author James Thompson

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

#include <core/types.hh>
#include <protocols/frag_picker/FragmentPicker.hh>
#include <protocols/frag_picker/FragmentCandidate.hh>
#include <protocols/frag_picker/TorsionBinIO.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.hh>

#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>

#include <basic/Tracer.hh>

#include <utility/vector1.hh>
#include <utility/io/izstream.hh>

namespace protocols {
namespace frag_picker {
namespace scores {

static basic::Tracer tr(
  "protocols.frag_picker.scores.TorsionBinSimilarity"
);

void TorsionBinSimilarity::do_caching( VallChunkOP chunk ) {

  std::string tmp = chunk()->chunk_key();
  if ( tmp.compare(cached_scores_id_) == 0 )
    return;
  cached_scores_id_ = tmp;

  tr.Debug << "caching score for " << chunk->get_pdb_id()
      << " of size " << chunk->size() << std::endl;

  for (Size i = 1; i <= query_len_; ++i) {
    for (Size j = 1; j <= chunk->size(); ++j) {
      Real const phi  ( chunk->at(j)->phi()   );
      Real const psi  ( chunk->at(j)->psi()   );
      Real const omega( chunk->at(j)->omega() );
      char const torsion_bin( torsion2big_bin_( phi, psi, omega ) );
      //scores_[i][j] = std::log( query_bin_probs_[i][bin_index_(torsion_bin)] );
      scores_[i][j] = 1 - query_bin_probs_[i][bin_index_(torsion_bin)];
    }
  }

  tr.Debug << "precomputed matrix of scores " << scores_.size()
      << "x" << chunk->size() << std::endl;
}

bool TorsionBinSimilarity::cached_score(
  FragmentCandidateOP f,
  FragmentScoreMapOP empty_map
) {


  std::string tmp = f->get_chunk()->chunk_key();
  if (tmp.compare(cached_scores_id_) != 0)
    do_caching(f->get_chunk());

  Real total_score = 0;
  for (Size i = 1; i <= f->get_length(); ++i) {
    assert( f->get_first_index_in_query() + i - 1 <= scores_.size()    );
    assert( f->get_first_index_in_vall()  + i - 1 <= scores_[1].size() );
    total_score += scores_[f->get_first_index_in_query() + i - 1][f->get_first_index_in_vall() + i - 1];
  }
  //std::cout << "total_score = " << total_score << std::endl;

  total_score /= (Real) f->get_length();

  empty_map->set_score_component(total_score, id_);
  if ((total_score > lowest_acceptable_value_) && (use_lowest_ == true))
    return false;
  return true;
}

char
TorsionBinSimilarity::torsion2big_bin_(
  core::Real const phi,
  core::Real const psi,
  core::Real const omega
) const {
   if ( std::abs( omega ) < 90 ) {
      return 'O'; // cis-omega
   } else if ( phi >= 0.0 ) {
      if ( -100 < psi && psi <= 100 ) {
         return 'G'; // alpha-L
      } else {
         return 'E'; // E
      }
   } else {
      if ( -125 < psi && psi <= 50 ) {
         return 'A'; // helical
      } else {
         return 'B'; // extended
      }
   }
   return 'X';
}

core::Size TorsionBinSimilarity::bin_index_( char const bin_name ) const {
  switch( bin_name ) {
    case 'A': return 1; break;
    case 'B': return 2; break;
    case 'E': return 3; break;
    case 'G': return 4; break;
    case 'O': return 5; break;
    default:
      std::string const msg( "Error: don't recognize bin" + bin_name );
      utility_exit_with_message(msg);
      break;
  }

  return 'X'; // satisfy compiler
}

FragmentScoringMethodOP MakeTorsionBinSimilarity::make(
  Size priority,
  Real lowest_acceptable_value,
  bool use_lowest,
  FragmentPickerOP picker,
  std::string /* prediction_id */
) {
  using core::Size;
  using core::Real;
  using utility::vector1;
  using utility::io::izstream;
  using namespace basic::options;
  using namespace basic::options::OptionKeys;

  protocols::frag_picker::TorsionBinIO reader;
  if ( !option[ in::file::torsion_bin_probs ].user() ) {
    utility_exit_with_message("Error: no file specified");
  }
  reader.read( izstream( option[ in::file::torsion_bin_probs ]() ) );
  if ( reader.nrows() == 0 ) {
    utility_exit_with_message( "Error: didn't read any torsions!" );
  }
  Size const sequence_length( reader.nrows() );
  Size const vall_max_len( picker->get_vall()->get_largest_chunk_size() );

  utility::vector1< utility::vector1< core::Real > > probs = reader.matrix();

  return (
    new TorsionBinSimilarity(
      priority,
      lowest_acceptable_value,
      use_lowest,
      probs,
      sequence_length,
      vall_max_len
    )
  );
}

} // scores
} // frag_picker
} // protocols