ForceField/MolecularGraphFunctions.hpp

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/* 
 * MolecularGraphFunctions.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_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
#define CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
 
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer& getMMFF94AromaticRings(const Chem::MolecularGraph& molgraph);
 
        CDPL_FORCEFIELD_API void setMMFF94AromaticRings(Chem::MolecularGraph& molgraph, const Chem::FragmentList::SharedPointer& rings);
 
        CDPL_FORCEFIELD_API void clearMMFF94AromaticRings(Chem::MolecularGraph& molgraph);
 
        CDPL_FORCEFIELD_API bool hasMMFF94AromaticRings(const Chem::MolecularGraph& molgraph);
 
        CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer perceiveMMFF94AromaticRings(const Chem::MolecularGraph& molgraph);
 
        CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer perceiveMMFF94AromaticRings(Chem::MolecularGraph& molgraph, bool overwrite);
 
 
        CDPL_FORCEFIELD_API void assignMMFF94AtomTypes(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
 
        CDPL_FORCEFIELD_API void assignMMFF94BondTypeIndices(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
 
        CDPL_FORCEFIELD_API void calcMMFF94AtomCharges(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
 
 
        CDPL_FORCEFIELD_API void assignUFFAtomTypes(Chem::MolecularGraph& molgraph, bool overwrite);
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP