SecondaryStructurePool.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 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/quota/SecondaryStructurePool.hh
/// @brief provides a quota selector based on difefrent secondary structure predicitons
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#include <protocols/frag_picker/quota/SecondaryStructurePool.hh>

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

// utility headers
#include <utility/vector1.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>

//C++
#include <sstream>

namespace protocols {
namespace frag_picker {
namespace quota {

static basic::Tracer trSecondaryStructurePool(
    "protocols.frag_picker.quota.SecondaryStructurePool");

/// @brief Creates a pool of a given size and name
/// @param total_size - how many fragments will be selected (in total in all pools)
/// @param name - name assigned to this pool. This in general may be any string that
/// later allows one control pool's behavior from a flag file
/// @param ss_type - what is the type of secondary structur this pool is accepting
/// @param fraction - fraction of the total number of fragments that goes into this pool
SecondaryStructurePool::SecondaryStructurePool(Size total_size,std::string pool_name,char ss_type,
    utility::vector1<Size> & which_components,utility::vector1<Real> & weights,
    Real fraction,Size n_scores,Size buffer_factor = 5) : QuotaPool(pool_name,fraction) {

  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] );
  }
  total_size_ = total_size;
  this_size_ = (Size)(fraction * total_size);
  if(this_size_<20)
      this_size_ = 20;
  buffer_factor_ = buffer_factor;
  ss_type_ = ss_type;
  CompareByScoreCombination ordering(components_, weights_);
  storage_ = new BoundedQuotaContainer(ordering,this_size_,this_size_*buffer_factor);
  FragmentCandidateOP worst_f = new FragmentCandidate(1,1,0,1);
  scores::FragmentScoreMapOP worst_s = new scores::FragmentScoreMap(n_scores);
  storage_->set_worst(std::pair<FragmentCandidateOP, scores::FragmentScoreMapOP>(worst_f,worst_s));
  for(Size i=1;i<=n_scores;i++)
      worst_s->set_score_component(99999.9999,i);

  trSecondaryStructurePool.Debug<< "Creating a pool >"<<pool_name<<"< for "<<ss_type_<<" holding "<<this_size_<<" candidates, quota fraction is: "<<fraction<<std::endl;
  trSecondaryStructurePool.Debug<< "Score IDs and weights to sort this pool:\n\t";
  for(Size i=1;i<=components_.size();i++)
      trSecondaryStructurePool.Debug<< " "<<components_[i]<<":"<<weights_[i];
  trSecondaryStructurePool.Debug<<std::endl;
}


SecondaryStructurePool::~SecondaryStructurePool() {}

bool SecondaryStructurePool::could_be_accepted(ScoredCandidate candidate) const
{
  if( candidate.first->get_middle_ss() == ss_type_ ) return true;
  return false;
}


bool SecondaryStructurePool::add(ScoredCandidate candidate)
{
  if( candidate.first->get_middle_ss() == ss_type_ ) {
      return  storage_->push( candidate );
  }
  return false;
}

void SecondaryStructurePool::print_report(
  std::ostream & out,
  scores::FragmentScoreManagerOP //manager
) const
{
  out << get_pool_name() << " collected "<<current_size()<<" candidates of type "<<ss_type_<<std::endl;
}


} // quota
} // frag_picker
} // protocols