IGEdgeReweightContainer.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 edge reweighting for Interaction Graphs
/// @brief
/// @author Florian Richter, floric@u.washington.edu, june 08

// Unit headers
#include <core/pack/task/IGEdgeReweightContainer.hh>
// Package headers

#include <basic/Tracer.hh>

// AUTO-REMOVED #include <utility/exit.hh>
#include <utility/string_util.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace task {

static basic::Tracer tr("core.pack.task.IGEdgeReweightContainer");

IGEdgeReweighter::~IGEdgeReweighter() {}

IGEdgeReweightContainer::IGEdgeReweightContainer( Size nres )
{
  nres_ = nres;
  edge_reweighters_.clear();
}
IGEdgeReweightContainer::~IGEdgeReweightContainer() {}


Real
IGEdgeReweightContainer::res_res_weight(
  pose::Pose const & pose,
  PackerTask const & task,
  core::Size res1id,
  core::Size res2id
) const {

  assert( res1id <= nres_ );
  assert( res2id <= nres_ );

  Real reweight = 1.0;
  bool firstpass = true;

  for( utility::vector1< IGEdgeReweighterOP >::const_iterator re_it = edge_reweighters_.begin();
       re_it != edge_reweighters_.end();
       ++re_it
  ){

    Real weight_this_upweighter = (*re_it)->get_edge_reweight( pose, task, res1id, res2id );

    if( firstpass ){
      reweight = weight_this_upweighter;
      if( reweight != 1.0 ) firstpass = false;
    }

    else if ( (reweight != weight_this_upweighter) && (weight_this_upweighter != 1.0)  ){

      reweight = ( reweight > weight_this_upweighter) ? reweight : weight_this_upweighter ;

      tr.Info << "WARNING WARNING!!! Conflicting IG-reweighting factors specified for residues "+utility::to_string( res1id )+" and "+utility::to_string( res2id )+"are given, will user the larger value ( "+utility::to_string( reweight )+" )." << std::endl;

    }
  }

  return reweight;
}

void
IGEdgeReweightContainer::add_reweighter( IGEdgeReweighterOP reweighter ){

  edge_reweighters_.push_back( reweighter );

}

} //namespace task
} //namespace pack
} //namespace core