INCHIMolecularGraphWriter.hpp

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/* 
 * INCHIMolecularGraphWriter.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_CHEM_INCHIMOLECULARGRAPHWRITER_HPP
#define CDPL_CHEM_INCHIMOLECULARGRAPHWRITER_HPP
 
#include <vector>
#include <string>
#include <cstddef>
#include <iosfwd>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Base/DataWriter.hpp"
 
 
typedef struct tagInchiAtom     inchi_Atom;
typedef struct tagINCHIStereo0D inchi_Stereo0D;
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
 
        class CDPL_CHEM_API INCHIMolecularGraphWriter : public Base::DataWriter<MolecularGraph>
        {
 
          public:
            INCHIMolecularGraphWriter(std::ostream& os);
 
            INCHIMolecularGraphWriter(const INCHIMolecularGraphWriter&) = delete;
            
            ~INCHIMolecularGraphWriter();
 
            INCHIMolecularGraphWriter& operator=(const INCHIMolecularGraphWriter&) = delete;
 
            Base::DataWriter<MolecularGraph>& write(const MolecularGraph& molgraph);
 
            int getReturnCode() const;
 
            const std::string& getMessage() const;
 
            const std::string& getLogOutput() const;
 
            operator const void*() const;
            bool operator!() const;
 
          private:
            void writeMolGraph(const MolecularGraph&);
 
            void setupAtomTable(const MolecularGraph&, std::size_t);
 
            std::size_t getCoordsDimension(const MolecularGraph&) const;
 
            void setBondingInfo(const MolecularGraph&, const Atom&, inchi_Atom&, std::size_t) const;
            void setElementSymbol(const Atom&, inchi_Atom&) const;
            void setIsotope(const Atom&, inchi_Atom&) const;
            void setFormalCharge(const Atom&, inchi_Atom&) const;
            void setCoordinates(const Atom&, inchi_Atom&, std::size_t) const;
            void setRadicalType(const Atom&, inchi_Atom&) const;
            void setImplicitHCounts(inchi_Atom&) const;
 
            void setup0DStereoInfo(const MolecularGraph&);
 
            void setup0DAtomStereoInfo(const MolecularGraph&);
            void setup0DBondStereoInfo(const MolecularGraph&);
 
            typedef std::vector<inchi_Atom>     InChIAtomTable;
            typedef std::vector<inchi_Stereo0D> InChIStereoInfoList;
            typedef std::vector<char>           StringData;
 
            std::ostream&       output;
            InChIAtomTable      inchiAtomTable;
            InChIStereoInfoList inchiStereoInfo;
            StringData          inchiOptions;
            bool                strictErrorChecking;
            int                 returnCode;
            std::string         message;
            std::string         logOutput;
            bool                state;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_INCHIMOLECULARGRAPHWRITER_HPP