ScoringGridLoader.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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// (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
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/// @file   protocols/qsar/scoring_grid/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/qsar/scoring_grid/ScoringGridLoader.hh>
#include <protocols/qsar/scoring_grid/ScoringGridLoaderCreator.hh>

// Project Headers
#include <protocols/qsar/scoring_grid/GridManager.hh>
//#include <protocols/qsar/qsarTypeManager.hh>

#include <basic/Tracer.hh>

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

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

#include <utility/vector0.hh>
#include <utility/vector1.hh>

#define foreach BOOST_FOREACH

namespace protocols {
namespace qsar {
namespace scoring_grid {

static basic::Tracer TR( "protocols.qsar.scoring_grid.ScoringGridLoader" );

ScoringGridLoader::ScoringGridLoader() {}
ScoringGridLoader::~ScoringGridLoader() {}

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

  /// Setup the scoring grid_manager

  //core::Real width = 40.0;
  //core::Real resolution = 0.25;

  qsar::scoring_grid::GridManager* grid_manager(qsar::scoring_grid::GridManager::get_instance());

  if( tag->hasOption("width") ) {
    grid_manager->set_width(tag->getOption<core::Real>("width"));

  }
  if( tag->hasOption("resolution") ){
    grid_manager->set_resolution(tag->getOption<core::Real>("resolution"));
  }

  if(tag->hasOption("ligand_chain") ) {
    grid_manager->set_chain(tag->getOption<char>("ligand_chain"));
  }

  if(tag->hasOption("normalized"))
  {
    grid_manager->set_normalized(tag->getOption<bool>("normalized"));
  }

  /// Add grids to the scoring grid manager

  TagPtrs const grid_tags( tag->getTags() );
  if (grid_tags.size()==0){
    TR <<"WARNING WARNING grid manager will be empty" <<std::endl;
  }

  foreach(TagPtr tag, grid_tags){
    grid_manager->make_new_grid(tag);
  }

  TR.flush();
}

protocols::jd2::parser::DataLoaderOP
ScoringGridLoaderCreator::create_loader() const { return new ScoringGridLoader; }

std::string
ScoringGridLoaderCreator::keyname() const { return "SCORINGGRIDS"; }


} //namespace scoring_grid
} //namespace qsar
} //namespace protocols