qsarOptFunc.hh

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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   src/protocols/qsar/qsarOptFunc.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_qsar_qsarOptFunc_HH
#define INCLUDED_protocols_qsar_qsarOptFunc_HH

#include <core/optimization/Multifunc.hh>
#include <protocols/qsar/qsarOptFunc.fwd.hh>
// AUTO-REMOVED #include <basic/database/sql_utils.hh>
// AUTO-REMOVED #include <numeric/roc_curve.fwd.hh>
//external headers
#include <cppdb/frontend.h>

#include <map>
#include <list>

//Auto Headers
#include <utility/vector1.hh>
#include <utility/sql_database/DatabaseSessionManager.fwd.hh>

#ifdef WIN32
#include <boost/uuid/uuid.hpp>
#endif

namespace protocols {
namespace qsar {

struct qsarOptData
{
  bool activity;
  std::map<std::string,core::Real> score_map;
  std::string tag;
};


class qsarOptFunc : public core::optimization::Multifunc
{

public:

  qsarOptFunc(
    utility::sql_database::sessionOP db_session,
    core::optimization::Multivec const & initial_values,
    std::map<std::string,core::Size> const & grid_indices);

  virtual ~qsarOptFunc() {}


  void setup_data_map();

  void set_initial_values(core::optimization::Multivec const & initial_values);

  // func
  virtual
  core::Real
  operator ()( core::optimization::Multivec const & vars ) const;

  // dfunc
  virtual
  void
  dfunc( core::optimization::Multivec const & vars, core::optimization::Multivec & dE_dvars ) const;

  /// @brief Error state reached -- derivative does not match gradient
  virtual
  void
  dump( core::optimization::Multivec const & vars, core::optimization::Multivec const & vars2 ) const;

private:

  qsarOptData get_struct_data(boost::uuids::uuid const & struct_id);

  std::list<qsarOptData> data_map_;
  core::optimization::Multivec initial_values_;
  std::map<std::string,core::Size> grid_indices_;
  cppdb::statement score_selection_;
  cppdb::statement struct_id_selection_;
  cppdb::statement tag_activity_selection_;
  core::Real cutoff_;

};


}
}


#endif /* QSAROPTFUNC_HH_ */