PSDScreeningDBCreator.hpp

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/* 
 * PSDScreeningDBCreator.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_PSDSCREENINGDBCREATOR_HPP
#define CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
 
#include <memory>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/ScreeningDBCreator.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class PSDScreeningDBCreatorImpl;
 
        class CDPL_PHARM_API PSDScreeningDBCreator : public ScreeningDBCreator
        {
 
          public:
            typedef std::shared_ptr<PSDScreeningDBCreator> SharedPointer;
 
            PSDScreeningDBCreator();
 
            PSDScreeningDBCreator(const std::string& name, Mode mode = CREATE, bool allow_dup_entries = true);
 
            ~PSDScreeningDBCreator();
 
            void open(const std::string& name, Mode mode = CREATE, bool allow_dup_entries = true);
 
            void close();
 
            Mode getMode() const;
 
            bool allowDuplicateEntries() const;
 
            bool process(const Chem::MolecularGraph& molgraph);
 
            bool merge(const ScreeningDBAccessor& db_acc, const ProgressCallbackFunction& func);
 
            const std::string& getDatabaseName() const;
 
            std::size_t getNumProcessed() const;
 
            std::size_t getNumRejected() const;
 
            std::size_t getNumDeleted() const;
 
            std::size_t getNumInserted() const;
 
          private:
            typedef std::unique_ptr<PSDScreeningDBCreatorImpl> ImplementationPointer;
 
            PSDScreeningDBCreator(const PSDScreeningDBCreator&);
 
            PSDScreeningDBCreator& operator=(const PSDScreeningDBCreator&);
 
            ImplementationPointer impl;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP