MonteCarloLoader.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.
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/// @file   protocols/jd2/parser/DataLoader.cc
/// @brief  Implementation of the XML parser's DataLoader base class (ctor & dstor)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

// Unit Headers
#include <protocols/jd2/parser/MonteCarloLoader.hh>
#include <protocols/jd2/parser/StandardLoaderCreators.hh>

// Project Headers
#include <core/scoring/ScoreFunction.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <basic/Tracer.hh>

// Utility headers
#include <utility/tag/Tag.hh>

// Boost Headers
#include <boost/foreach.hpp>

#include <protocols/moves/DataMap.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>

#define foreach BOOST_FOREACH

namespace protocols {
namespace jd2 {
namespace parser {

static basic::Tracer TR( "protocols.jd2.parser.MonteCarloLoader" );

MonteCarloLoader::MonteCarloLoader() {}
MonteCarloLoader::~MonteCarloLoader() {}

void MonteCarloLoader::load_data(
  core::pose::Pose const &,
  utility::tag::TagPtr const tag,
  moves::DataMap & data
) const
{
  using namespace utility::tag;
  typedef utility::vector0< TagPtr > TagPtrs;

  TagPtrs const montecarlo_tags( tag->getTags() );

  foreach(TagPtr montecarlo_tag, montecarlo_tags){
    std::string const mc_name( montecarlo_tag->getName() );
    core::Real const mctemp( montecarlo_tag->getOption< core::Real >( "temperature", 2.0 ));
    std::string const sfxn_name( montecarlo_tag->getOption< std::string > ( "scorefunction", "score12" ));
    core::scoring::ScoreFunctionOP scorefxn = new core::scoring::ScoreFunction(
      *data.get< core::scoring::ScoreFunction * >( "scorefxns", sfxn_name ));

    protocols::moves::MonteCarloOP mc = new protocols::moves::MonteCarlo( *scorefxn, mctemp );
    // add more options for the MonteCarlo object here, e.g.
    // 1. autotemp / quenchtemp
    // 2. heat after cycles
    data.add( "montecarlos" , mc_name, mc );
  }
  TR.flush();
}

DataLoaderOP
MonteCarloLoaderCreator::create_loader() const { return new MonteCarloLoader; }

std::string
MonteCarloLoaderCreator::keyname() const { return "MONTECARLOS"; }


} //namespace parser
} //namespace jd2
} //namespace protocols