GaussianShapeGenerator.hpp

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/* 
 * GaussianShapeGenerator.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_SHAPE_GAUSSIANSHAPEGENERATOR_HPP
#define CDPL_SHAPE_GAUSSIANSHAPEGENERATOR_HPP
 
#include <vector>
#include <memory>
 
#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Shape/GaussianShapeSet.hpp"
#include "CDPL/Pharm/DefaultPharmacophoreGenerator.hpp"
#include "CDPL/Pharm/BasicPharmacophore.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Atom;
    }
 
    namespace Shape
    {
 
        class CDPL_SHAPE_API GaussianShapeGenerator
        {
 
          public:
            typedef std::shared_ptr<GaussianShapeGenerator> SharedPointer;
 
            GaussianShapeGenerator();
 
            void generateMoleculeShape(bool generate);
 
            bool generateMoleculeShape() const;
 
            void generatePharmacophoreShape(bool generate);
 
            bool generatePharmacophoreShape() const;
 
            void multiConformerMode(bool multi_conf);
 
            bool multiConformerMode() const;
 
            void includeHydrogens(bool include);
 
            bool includeHydrogens() const;
 
            void setAtomRadius(double radius);
 
            double getAtomRadius() const;
 
            void setAtomHardness(double hardness);
 
            double getAtomHardness();
 
            void setFeatureRadius(double radius);
 
            double getFeatureRadius() const;
 
            void setFeatureHardness(double hardness);
 
            double getFeatureHardness();
 
            void setPharmacophoreGenerator(Pharm::PharmacophoreGenerator& gen);
 
            Pharm::PharmacophoreGenerator& getPharmacophoreGenerator() const;
 
            const Pharm::DefaultPharmacophoreGenerator& getDefaultPharmacophoreGenerator() const;
 
            Pharm::DefaultPharmacophoreGenerator& getDefaultPharmacophoreGenerator();
 
            const GaussianShapeSet& generate(const Chem::MolecularGraph& molgraph);
 
            const GaussianShapeSet& getShapes() const;
 
          private:
            typedef std::vector<const Chem::Atom*> AtomList;
 
            template <typename CoordsFunc>
            void createShape(const Chem::MolecularGraph& molgraph, const CoordsFunc& coords_func,
                             GaussianShape& shape);
 
            template <typename CoordsFunc>
            void createShape(const CoordsFunc& coords_func, GaussianShape& shape) const;
 
            Pharm::DefaultPharmacophoreGenerator defPharmGen;
            Pharm::PharmacophoreGenerator*       pharmGen;
            bool                                 genMolShape;
            bool                                 genPharmShape;
            bool                                 incHydrogens;
            bool                                 multiConf;
            double                               atomRadius;
            double                               atomHardness;
            double                               ftrRadius;
            double                               ftrHardness;
            GaussianShapeSet                     shapes;
            Pharm::BasicPharmacophore            pharm;
            AtomList                             shapeAtoms;
        };
    } // namespace Shape
} // namespace CDPL
 
#endif // CDPL_SHAPE_GAUSSIANSHAPEGENERATOR_HPP