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


//This is a bit of a mess, probably refactor it some time

#include <protocols/qsar/qsarOptFunc.hh>
#include <basic/database/sql_utils.hh>
#include <numeric/roc_curve.hh>
#include <utility/exit.hh>

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

//Auto Headers
#include <utility/vector1.hh>

namespace protocols {
namespace qsar {

qsarOptFunc::qsarOptFunc(
  utility::sql_database::sessionOP db_session,
  core::optimization::Multivec const & initial_values,
  std::map<std::string,core::Size> const & grid_indices) : core::optimization::Multifunc(), initial_values_(initial_values), grid_indices_(grid_indices), cutoff_(0.0)
{
  std::string value_string =
    "SELECT job_string_real_data.data_value\n"
    " FROM job_string_real_data\n"
    " WHERE\n"
    "   job_string_real_data.data_key = ?\n"
    " AND\n"
    "   job_string_real_data.struct_id = ?;";

  score_selection_ = basic::database::safely_prepare_statement(value_string,db_session);

    std::string struct_id_string = "SELECT structures.struct_id FROM structures;";

  struct_id_selection_ = basic::database::safely_prepare_statement(struct_id_string,db_session);

  std::string tag_activity_string =
    "SELECT structures.tag, structure_activity.activity\n"
    " FROM structures\n"
    " INNER JOIN structure_activity ON structures.input_tag = structure_activity.input_tag\n"
    " WHERE structures.struct_id = ?;";

  tag_activity_selection_ =  basic::database::safely_prepare_statement(tag_activity_string,db_session);

}

void qsarOptFunc::setup_data_map()
{
  data_map_.clear();

  cppdb::result struct_id_result(basic::database::safely_read_from_database(struct_id_selection_));
  while(struct_id_result.next())
  {
    boost::uuids::uuid struct_id;
    struct_id_result >> struct_id;
    data_map_.push_back(get_struct_data(struct_id));
  }

}

void qsarOptFunc::set_initial_values(core::optimization::Multivec const & initial_values)
{
  initial_values_ = initial_values;
}

core::Real qsarOptFunc::operator() (core::optimization::Multivec const & vars) const
{
  assert(vars.size() == grid_indices_.size());

  numeric::RocCurve roc_curve;

  for(std::list<qsarOptData>::const_iterator data_it = data_map_.begin(); data_it != data_map_.end();++data_it)
  {

    core::Real total_score = 0.0;

    for(std::map<std::string,core::Real>::const_iterator score_it = data_it->score_map.begin(); score_it != data_it->score_map.end();++score_it)
    {
      core::Size vec_index = grid_indices_.find(score_it->first)->second;
      core::Real initial_weight = initial_values_[vec_index];
      core::Real current_weight = vars[vec_index];
      core::Real component_score = score_it->second;

      total_score += (component_score/initial_weight)*current_weight;
    }

    bool predicted(total_score < cutoff_);
    roc_curve.insert_point(predicted,data_it->activity,data_it->tag,total_score);
  }

  roc_curve.generate_roc_curve();
  return roc_curve.calculate_auc();

}

void qsarOptFunc::dfunc( core::optimization::Multivec const &, core::optimization::Multivec & ) const
{
  utility_exit_with_message("haven't implemented dfunc sorry bye");
}

void qsarOptFunc::dump( core::optimization::Multivec const &, core::optimization::Multivec const & ) const
{
  utility_exit_with_message("haven't implemented dump sorry bye");
}

qsarOptData qsarOptFunc::get_struct_data(boost::uuids::uuid const & struct_id )
{

  tag_activity_selection_.bind(1,struct_id);
  std::string tag;
  core::Size activity;
  cppdb::result tag_activity_result(basic::database::safely_read_from_database(tag_activity_selection_));
  if(tag_activity_result.next())
  {
    tag_activity_result >> tag >> activity;
  }

  score_selection_.bind(2,struct_id);
  std::map<std::string,core::Real> score_map;

  for(std::map<std::string,core::Size>::iterator grid_it = grid_indices_.begin(); grid_it != grid_indices_.end(); ++grid_it)
  {
    score_selection_.bind(1,grid_it->first+"_score_X");
    cppdb::result score_result(basic::database::safely_read_from_database(score_selection_));
    if(score_result.next())
    {
      core::Real component_score;
      score_result >> component_score;
      score_map.insert(std::make_pair(grid_it->first,component_score));

    }
  }


  qsarOptData new_point;
  new_point.activity = static_cast<bool>(activity);
  new_point.tag = tag;
  new_point.score_map = score_map;

  return new_point;
}

}
}