FileScreeningHitCollector.hpp

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/* 
 * FileScreeningHitCollector.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_FILESCREENINGHITCOLLECTOR_HPP
#define CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/ScreeningProcessor.hpp"
#include "CDPL/Chem/BasicMolecule.hpp"
#include "CDPL/Math/VectorArray.hpp"
 
 
namespace CDPL
{
 
    namespace Base
    {
 
        template <typename T>
        class DataWriter;
    }
 
    namespace Pharm
    {
 
        class CDPL_PHARM_API FileScreeningHitCollector
        {
 
          public:
            typedef Base::DataWriter<Chem::MolecularGraph> MolecularGraphWriter;
 
            FileScreeningHitCollector(MolecularGraphWriter& writer);
 
            void setDataWriter(MolecularGraphWriter& writer);
 
            MolecularGraphWriter& getDataWriter() const;
 
            void alignHitMolecule(bool align);
 
            bool alignHitMolecule() const;
 
            void outputScoreProperty(bool output);
 
            bool outputScoreProperty() const;
 
            void outputDBNameProperty(bool output);
 
            bool outputDBNameProperty() const;
 
            void outputDBMoleculeIndexProperty(bool output);
 
            bool outputDBMoleculeIndexProperty() const;
 
            void outputMoleculeConfIndexProperty(bool output);
 
            bool outputMoleculeConfIndexProperty() const;
 
            bool operator()(const ScreeningProcessor::SearchHit& hit, double score);
 
          private:
            MolecularGraphWriter* dataWriter;
            bool                  alignMolecule;
            bool                  optScore;
            bool                  optDBName;
            bool                  optMolIndex;
            bool                  optConfIndex;
            Math::Vector3DArray   alignedCoords;
            Chem::BasicMolecule   molecule;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP