Pharm/ScreeningProcessor.hpp

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/* 
 * ScreeningProcessor.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_PHARM_SCREENINGPROCESSOR_HPP
#define CDPL_PHARM_SCREENINGPROCESSOR_HPP
 
#include <memory>
#include <cstddef>
#include <functional>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Math/Matrix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Molecule;
    }
 
    namespace Pharm
    {
 
        class FeatureContainer;
        class ScreeningDBAccessor;
        class ScreeningProcessorImpl;
 
        class CDPL_PHARM_API ScreeningProcessor
        {
 
          public:
            enum HitReportMode
            {
 
                FIRST_MATCHING_CONF,
                BEST_MATCHING_CONF,
                ALL_MATCHING_CONFS
            };
 
            class CDPL_PHARM_API SearchHit
            {
 
              public:
                SearchHit(const ScreeningProcessor& hit_prov, const FeatureContainer& qry_pharm,
                          const FeatureContainer& hit_pharm, const Chem::Molecule& mol,
                          const Math::Matrix4D& xform, std::size_t pharm_idx,
                          std::size_t mol_idx, std::size_t conf_idx);
 
                const ScreeningProcessor& getHitProvider() const;
 
                const FeatureContainer& getQueryPharmacophore() const;
 
                const FeatureContainer& getHitPharmacophore() const;
 
                const Chem::Molecule& getHitMolecule() const;
 
                const Math::Matrix4D& getHitAlignmentTransform() const;
 
                std::size_t getHitPharmacophoreIndex() const;
 
                std::size_t getHitMoleculeIndex() const;
 
                std::size_t getHitConformationIndex() const;
 
              private:
                const ScreeningProcessor* provider;
                const FeatureContainer*   qryPharm;
                const FeatureContainer*   hitPharm;
                const Chem::Molecule*     molecule;
                const Math::Matrix4D*     almntTransform;
                std::size_t               pharmIndex;
                std::size_t               molIndex;
                std::size_t               confIndex;
            };
 
            typedef std::shared_ptr<ScreeningProcessor> SharedPointer;
 
            typedef std::function<bool(const SearchHit&, double)> HitCallbackFunction;
            typedef std::function<double(const SearchHit&)>       ScoringFunction;
            typedef std::function<bool(std::size_t, std::size_t)> ProgressCallbackFunction;
 
            ScreeningProcessor(ScreeningDBAccessor& db_acc);
 
            ~ScreeningProcessor();
 
            void setDBAccessor(ScreeningDBAccessor& db_acc);
 
            ScreeningDBAccessor& getDBAccessor() const;
 
            void setHitReportMode(HitReportMode mode);
 
            HitReportMode getHitReportMode() const;
 
            void setMaxNumOmittedFeatures(std::size_t max_num);
 
            std::size_t getMaxNumOmittedFeatures() const;
 
            void checkXVolumeClashes(bool check);
 
            bool xVolumeClashesChecked() const;
 
            void seekBestAlignments(bool seek_best);
 
            bool bestAlignmentsSeeked() const;
 
            void setHitCallback(const HitCallbackFunction& func);
 
            const HitCallbackFunction& getHitCallback() const;
 
            void setProgressCallback(const ProgressCallbackFunction& func);
 
            const ProgressCallbackFunction& getProgressCallback() const;
 
            void setScoringFunction(const ScoringFunction& func);
 
            const ScoringFunction& getScoringFunction() const;
 
            std::size_t searchDB(const FeatureContainer& query, std::size_t mol_start_idx = 0, std::size_t mol_end_idx = 0);
 
          private:
            typedef std::unique_ptr<ScreeningProcessorImpl> ImplementationPointer;
 
            ScreeningProcessor(const ScreeningProcessor& proc);
 
            ScreeningProcessor& operator=(const ScreeningProcessor& proc);
 
            ImplementationPointer impl;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_SCREENINGPROCESSOR_HPP