DGStructureGenerator.hpp

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/* 
 * DGStructureGenerator.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_DGSTRUCTUREGENERATOR_HPP
#define CDPL_CONFGEN_DGSTRUCTUREGENERATOR_HPP
 
#include <cstddef>
 
#include <boost/random/mersenne_twister.hpp>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/DGConstraintGenerator.hpp"
#include "CDPL/ConfGen/DGStructureGeneratorSettings.hpp"
#include "CDPL/Util/DGCoordinatesGenerator.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class FragmentList;
    }
    
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API DGStructureGenerator
        {
 
          public:
            DGStructureGenerator();
 
            DGStructureGeneratorSettings& getSettings();
 
            const DGStructureGeneratorSettings& getSettings() const;
 
            const Util::BitSet& getExcludedHydrogenMask() const;
 
            void setup(const Chem::MolecularGraph& molgraph);
 
            void setup(const Chem::MolecularGraph& molgraph, const ForceField::MMFF94InteractionData& ia_data);
 
            /*
             * \since 1.1
             */
            void setup(const Chem::MolecularGraph& molgraph, const Chem::FragmentList& fixed_substr_frags,
                       const Math::Vector3DArray& fixed_substr_coords);
 
            /*
             * \since 1.1
             */
            void setup(const Chem::MolecularGraph& molgraph, const ForceField::MMFF94InteractionData& ia_data,
                       const Chem::FragmentList& fixed_substr_frags, const Math::Vector3DArray& fixed_substr_coords);
 
            bool generate(Math::Vector3DArray& coords);
 
            bool checkAtomConfigurations(Math::Vector3DArray& coords) const;
            bool checkBondConfigurations(Math::Vector3DArray& coords) const;
 
            std::size_t getNumAtomStereoCenters() const;
            std::size_t getNumBondStereoCenters() const;
 
            const DGConstraintGenerator& getConstraintGenerator() const;
 
          private:
            void setup(const Chem::MolecularGraph& molgraph, const ForceField::MMFF94InteractionData* ia_data,
                       const Chem::FragmentList* fixed_substr_frags, const Math::Vector3DArray* fixed_substr_coords);
 
            typedef boost::random::mt11213b RandNumEngine;
 
            const Chem::MolecularGraph*    molGraph;
            const Chem::FragmentList*      fixedSubstructFrags;
            const Math::Vector3DArray*     fixedSubstructCoords;
            Math::Vector3DArray            fixedSubstructFragCtrs;
            DGConstraintGenerator          dgConstraintsGen;
            Util::DG3DCoordinatesGenerator phase1CoordsGen;
            Util::DG3DCoordinatesGenerator phase2CoordsGen;
            RandNumEngine                  randomEngine;
            DGStructureGeneratorSettings   settings;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_DGSTRUCTUREGENERATOR_HPP