GeometricSolvationFeatures.hh

Go to the documentation of this file.

// -*- 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/GeometricSolvationFeatures.hh
/// @brief  report hydrogen bonding based solvation model to a features database
/// @author Matthew O'Meara (mattjomeara@gmail.com)

#ifndef INCLUDED_protocols_features_GeometricSolvationFeatures_hh
#define INCLUDED_protocols_features_GeometricSolvationFeatures_hh

// Unit Headers
#include <protocols/features/FeaturesReporter.hh>
#include <protocols/features/GeometricSolvationFeatures.fwd.hh>

//External
#include <boost/uuid/uuid.hpp>

// Project Headers
#include <core/types.hh>
#include <core/scoring/geometric_solvation/ExactOccludedHbondSolEnergy.hh>
#include <utility/sql_database/DatabaseSessionManager.fwd.hh>
#include <utility/vector1.fwd.hh>

// C++ Headers
#include <string>

#include <utility/vector1.hh>


namespace protocols{
namespace features{

class GeometricSolvationFeatures : public FeaturesReporter {
public:
  GeometricSolvationFeatures();

  GeometricSolvationFeatures(GeometricSolvationFeatures const & src);

  virtual ~GeometricSolvationFeatures(){}

  ///@brief return string with class name
  std::string
  type_name() const;

  ///@brief generate the table schemas and write them to the database
  void
  write_schema_to_db(
    utility::sql_database::sessionOP db_session) const;

private:
  ///@brief generate the atom_in_residue_pairs table schema
  void
  write_geometric_solvation_table_schema(
    utility::sql_database::sessionOP db_session) const;

public:
  ///@brief return the set of features reporters that are required to
  ///also already be extracted by the time this one is used.
  utility::vector1<std::string>
  features_reporter_dependencies() const;


  ///@brief collect all the feature data for the pose
  core::Size
  report_features(
    core::pose::Pose const & pose,
    utility::vector1< bool > const &,
    boost::uuids::uuid struct_id,
    utility::sql_database::sessionOP db_session);

private:
  core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy geo_sol_energy_;

};


} // features namespace
} // protocols namespace

#endif // include guard