FeatureInteractionScoreGridCalculator.hpp

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/* 
 * FeatureInteractionScoreGridCalculator.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation; either
 * version 2 of the License, or (at your option) any later version.
 *
 * This library is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP
#define CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP
 
#include <vector>
#include <cstddef>
#include <memory>
#include <functional>
 
#include "CDPL/GRAIL/APIPrefix.hpp"
#include "CDPL/Math/Vector.hpp"
#include "CDPL/Math/VectorArray.hpp"
#include "CDPL/Grid/SpatialGrid.hpp"
 
 
namespace CDPL
{
 
    namespace Internal
    {
 
        template <typename PT, typename CT, typename ST>
        class Octree;
    }
 
    namespace Pharm
    {
 
        class FeatureContainer;
        class Feature;
    } // namespace Pharm
 
    namespace GRAIL
    {
 
        class CDPL_GRAIL_API FeatureInteractionScoreGridCalculator
        {
 
          public:
            static constexpr double DEF_DISTANCE_CUTOFF = 10.0;
 
            typedef std::shared_ptr<FeatureInteractionScoreGridCalculator> SharedPointer;
 
            typedef std::function<bool(const Pharm::Feature&)>                          FeaturePredicate;
            typedef std::function<double(const Math::Vector3D&, const Pharm::Feature&)> ScoringFunction;
            typedef std::function<double(const Math::DVector&)>                         ScoreCombinationFunction;
 
            struct MaxScoreFunctor
            {
 
                double operator()(const Math::DVector& scores) const
                {
                    return normInf(scores);
                }
            };
 
            struct ScoreSumFunctor
            {
 
                double operator()(const Math::DVector& scores) const
                {
                    return sum(scores);
                }
            };
 
            FeatureInteractionScoreGridCalculator();
 
            FeatureInteractionScoreGridCalculator(const ScoringFunction& func);
 
            FeatureInteractionScoreGridCalculator(const ScoringFunction& scoring_func, const ScoreCombinationFunction& comb_func);
 
            FeatureInteractionScoreGridCalculator(const FeatureInteractionScoreGridCalculator& calc);
 
            ~FeatureInteractionScoreGridCalculator();
 
            void normalizeScores(bool normalize);
 
            bool scoresNormalized() const;
 
            void setScoringFunction(const ScoringFunction& func);
 
            const ScoringFunction& getScoringFunction() const;
 
            void setScoreCombinationFunction(const ScoreCombinationFunction& func);
 
            const ScoreCombinationFunction& getScoreCombinationFunction() const;
 
            void setFeatureSelectionPredicate(const FeaturePredicate& pred);
 
            const FeaturePredicate& getFeatureSelectionPredicate() const;
 
            void setDistanceCutoff(double dist);
 
            double getDistanceCutoff() const;
 
            void calculate(const Pharm::FeatureContainer& tgt_ftrs, Grid::DSpatialGrid& grid);
 
            FeatureInteractionScoreGridCalculator& operator=(const FeatureInteractionScoreGridCalculator& calc);
 
          private:
            typedef std::vector<const Pharm::Feature*>                            FeatureList;
            typedef Internal::Octree<Math::Vector3D, Math::Vector3DArray, double> Octree;
            typedef std::shared_ptr<Octree>                                       OctreePtr;
            typedef std::vector<std::size_t>                                      FeatureIndexList;
 
            FeatureList              tgtFeatures;
            Math::DVector            partialScores;
            ScoringFunction          scoringFunc;
            ScoreCombinationFunction scoreCombinationFunc;
            FeaturePredicate         ftrSelectionPred;
            double                   distCutoff;
            OctreePtr                octree;
            Math::Vector3DArray      featureCoords;
            FeatureIndexList         featureIndices;
            bool                     normScores;
        };
    } // namespace GRAIL
} // namespace CDPL
 
#endif // CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP