FragmentAssemblerSettings.hpp

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/* 
 * FragmentAssemblerSettings.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_CONFGEN_FRAGMENTASSEMBLERSETTINGS_HPP
#define CDPL_CONFGEN_FRAGMENTASSEMBLERSETTINGS_HPP
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/FragmentConformerGeneratorSettings.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API FragmentAssemblerSettings
        {
 
          public:
            static const FragmentAssemblerSettings DEFAULT;
 
            FragmentAssemblerSettings();
 
            void enumerateRings(bool enumerate);
 
            bool enumerateRings() const;
 
            void setNitrogenEnumerationMode(unsigned int mode);
 
            unsigned int getNitrogenEnumerationMode() const;
 
            void generateCoordinatesFromScratch(bool generate);
 
            bool generateCoordinatesFromScratch() const;
 
            FragmentConformerGeneratorSettings& getFragmentBuildSettings();
 
            const FragmentConformerGeneratorSettings& getFragmentBuildSettings() const;
 
          private:
            bool                               enumRings;
            unsigned int                       nitrogenEnumMode;
            bool                               fromScratch;
            FragmentConformerGeneratorSettings fragBuildSettings;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_FRAGMENTASSEMBLERSETTINGS_HPP