PSDMoleculeReader.hpp

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/* 
 * PSDMoleculeReader.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_PSDMOLECULEREADER_HPP
#define CDPL_PHARM_PSDMOLECULEREADER_HPP
 
#include <string>
#include <iosfwd>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/PSDScreeningDBAccessor.hpp"
#include "CDPL/Base/DataReader.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Molecule;
    }
 
    namespace Pharm
    {
 
        class CDPL_PHARM_API PSDMoleculeReader : public Base::DataReader<Chem::Molecule>
        {
 
          public:
            PSDMoleculeReader(std::istream& is);
 
            PSDMoleculeReader(const std::string& file_name);
 
            ~PSDMoleculeReader();
 
            PSDMoleculeReader& read(Chem::Molecule& mol, bool overwrite = true);
 
            PSDMoleculeReader& read(std::size_t idx, Chem::Molecule& mol, bool overwrite = true);
 
            PSDMoleculeReader& skip();
 
            bool hasMoreData();
 
            std::size_t getRecordIndex() const;
            void        setRecordIndex(std::size_t idx);
 
            std::size_t getNumRecords();
 
                 operator const void*() const;
            bool operator!() const;
 
          private:
            PSDScreeningDBAccessor accessor;
            std::size_t            recordIndex;
            std::size_t            numRecords;
            bool                   state;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_PSDMOLECULEREADER_HPP