HBondParameterFeatures.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/features/HBondParameterFeatures.cc
/// @brief  report HBond Parameters to features Statistics Scientific Benchmark
/// @author Matthew O'Meara

// Unit Headers
#include <protocols/features/HBondParameterFeatures.hh>

// Project Headers
#include <basic/Tracer.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/hbonds/HBondDatabase.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/types.hh>
#include <protocols/moves/DataMap.hh>

// Utility Headers
#include <utility/sql_database/DatabaseSessionManager.hh>
#include <utility/tag/Tag.hh>
#include <utility/vector1.hh>

// External Headers
#include <cppdb/frontend.h>

// Boost Headers
#define foreach BOOST_FOREACH

// C++ Headers
#include <sstream>

#include <core/chemical/ResidueType.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <utility/excn/Exceptions.hh>
#include <utility/vector0.hh>


namespace protocols{
namespace features{


using std::string;
using std::stringstream;
using std::endl;
using core::Size;
using core::Real;
using core::pose::Pose;
using core::chemical::BondName;
using core::chemical::AtomIndices;
using core::chemical::ResidueType;
using core::scoring::ScoreFunctionOP;
using core::scoring::ScoreFunction;
using core::scoring::getScoreFunction;
using core::scoring::hbonds::HBondDatabase;
using core::scoring::hbonds::HBondDatabaseCOP;
using protocols::filters::Filters_map;
using protocols::moves::DataMap;
using protocols::moves::Movers_map;
using utility::sql_database::sessionOP;
using utility::tag::TagPtr;
using utility::vector1;
using cppdb::statement;
using cppdb::result;
using basic::Tracer;

static Tracer TR("protocols.features.HBondParameterFeatures");

HBondParameterFeatures::HBondParameterFeatures() :
  FeaturesReporter(),
  scfxn_(getScoreFunction())
{}

HBondParameterFeatures::HBondParameterFeatures(
  ScoreFunctionOP ) :
  FeaturesReporter(),
  scfxn_(getScoreFunction())
{}

HBondParameterFeatures::HBondParameterFeatures(
  HBondParameterFeatures const & src) :
  FeaturesReporter(),
  scfxn_(src.scfxn_)
{}

HBondParameterFeatures::~HBondParameterFeatures() {}

string
HBondParameterFeatures::type_name() const { return "HBondParameterFeatures"; }

void
HBondParameterFeatures::write_schema_to_db(
  sessionOP db_session
) const {
  HBondDatabaseCOP hb_database(HBondDatabase::get_database());
  return hb_database->report_parameter_features_schema_to_db(db_session);
}

utility::vector1<std::string>
HBondParameterFeatures::features_reporter_dependencies() const {
  utility::vector1<std::string> dependencies;
  dependencies.push_back("HBondFeatures");
  return dependencies;
}

void
HBondParameterFeatures::parse_my_tag(
  TagPtr const tag,
  DataMap & data,
  Filters_map const & /*filters*/,
  Movers_map const & /*movers*/,
  Pose const & /*pose*/
) {
  if(tag->hasOption("scorefxn")){
    string scorefxn_name = tag->getOption<string>("scorefxn");
    scfxn_ = data.get<ScoreFunction*>("scorefxns", scorefxn_name);
  } else {
    stringstream error_msg;
    error_msg
      << "The " << type_name() << " reporter requires a 'scorefxn' tag:" << endl
      << endl
      << "    <feature name=" << type_name() <<" scorefxn=(name_of_score_function) />" << endl;
    throw utility::excn::EXCN_RosettaScriptsOption(error_msg.str());
  }
}

Size
HBondParameterFeatures::report_features(
  Pose const &,
  vector1< bool > const &,
    boost::uuids::uuid const,
  sessionOP db_session
){

  string const & database_tag(
    scfxn_->energy_method_options().hbond_options().params_database_tag());
  HBondDatabaseCOP hb_database(HBondDatabase::get_database(database_tag));
  return hb_database->report_parameter_features(db_session);
}

} // namesapce
} // namespace