FeatureGenerator.hpp

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/* 
 * FeatureGenerator.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_FEATUREGENERATOR_HPP
#define CDPL_PHARM_FEATUREGENERATOR_HPP
 
#include <memory>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
    };
 
    namespace Pharm
    {
 
        class Pharmacophore;
 
        class CDPL_PHARM_API FeatureGenerator
        {
 
          public:
            typedef std::shared_ptr<FeatureGenerator> SharedPointer;
 
            FeatureGenerator();
 
            virtual ~FeatureGenerator() {}
 
            virtual void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction& func);
 
            const Chem::Atom3DCoordinatesFunction& getAtom3DCoordinatesFunction() const;
 
            virtual void generate(const Chem::MolecularGraph& molgraph, Pharmacophore& pharm) = 0;
 
            virtual SharedPointer clone() const = 0;
 
          protected:
            FeatureGenerator(const FeatureGenerator& gen);
 
            FeatureGenerator& operator=(const FeatureGenerator& gen);
 
          private:
            Chem::Atom3DCoordinatesFunction coordsFunc;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_FEATUREGENERATOR_HPP