DiversifyDihedralsSelector.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/CompositeFragmentSelector.cc
/// @brief provides a selector that picks fragments diferent enough from the fragments that have been already picked
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#include <protocols/frag_picker/DiversifyDihedralsSelector.hh>

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

#include <basic/Tracer.hh>
#include <utility/vector1.hh>
#include <cmath>

namespace protocols {
namespace frag_picker {

using namespace core;

static basic::Tracer trDiversifyDihedralsSelector(
                "protocols.frag_picker.DiversifyDihedralsSelector");


/// @brief  Selects desired number of fragments from a given set of candidates
void DiversifyDihedralsSelector::select_fragments(
   ScoredCandidatesVector1 const& in,
   ScoredCandidatesVector1& out )
{

  if(in.size()==0) return;

  Size len = in[1].first->get_length();

  if (phi_.size() < len) {
      phi_.resize(len);
      psi_.resize(len);
  }

  out.push_back( in[1] );
  for(Size i=2;i<=in.size();i++) {
    if(out.size() >= frags_per_pos() ) break;
    bool is_ok = true;
    for(Size j=1;j<=out.size();j++) {
        Real rms = dihedral_rmsd(in[i].first, out[j].first);
        if(rms<cutoff_) {
      is_ok = false;
      trDiversifyDihedralsSelector.Trace<<"Phi-Psi rmsd is "<<rms<<" fragment "<< *in[i].first<<" denied"<<std::endl;;
      break;
        }
    }
    if(is_ok) {
        out.push_back( in[i] );
        trDiversifyDihedralsSelector.Trace<<"Fragment "<< *in[i].first<<" passed"<<std::endl;;
    }
  }
  trDiversifyDihedralsSelector<<out.size()<<" fragments passed through DiversifyDihedralsSelector at query position "
      << in[1].first->get_first_index_in_query()<<std::endl;
}

Real DiversifyDihedralsSelector::dihedral_rmsd(FragmentCandidateOP f1,FragmentCandidateOP f2) {

    Real rms = 0.0;
    assert ( f1->get_length() == f2->get_length() );
    for(Size k=1;k<=f1->get_length();k++) {
  Real d = f1->get_residue(k)->phi() - f2->get_residue(k)->phi();
  rms += d*d;
  d = f1->get_residue(k)->psi() - f2->get_residue(k)->psi();
  rms += d*d;
  d = f1->get_residue(k)->omega() - f2->get_residue(k)->omega();
  rms += d*d;
    }

    return sqrt(rms) / (3.0 * f1->get_length());
}

} // frag_picker
} // protocols