PharmacophoreGenerator.hpp

Go to the documentation of this file.

/* 
 * PharmacophoreGenerator.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_PHARMACOPHOREGENERATOR_HPP
#define CDPL_PHARM_PHARMACOPHOREGENERATOR_HPP
 
#include <set>
#include <map>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/FeatureGenerator.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class CDPL_PHARM_API PharmacophoreGenerator
        {
 
          public:
            typedef std::shared_ptr<PharmacophoreGenerator> SharedPointer;
 
            PharmacophoreGenerator();
 
            PharmacophoreGenerator(const PharmacophoreGenerator& gen);
 
            virtual ~PharmacophoreGenerator() {}
 
            PharmacophoreGenerator& operator=(const PharmacophoreGenerator& gen);
 
            void enableFeature(unsigned int type, bool enable);
 
            bool isFeatureEnabled(unsigned int type) const;
 
            void clearEnabledFeatures();
 
            void setFeatureGenerator(unsigned int type, const FeatureGenerator::SharedPointer& ftr_gen);
 
            void removeFeatureGenerator(unsigned int type);
 
            FeatureGenerator::SharedPointer getFeatureGenerator(unsigned int type) const;
 
            void generate(const Chem::MolecularGraph& molgraph, Pharmacophore& pharm, bool append = false);
 
            void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction& func);
 
            const Chem::Atom3DCoordinatesFunction& getAtom3DCoordinatesFunction() const;
 
            SharedPointer clone() const;
 
          private:
            typedef std::set<unsigned int>                                  EnabledFeatureSet;
            typedef std::map<unsigned int, FeatureGenerator::SharedPointer> FeatureGeneratorMap;
 
            FeatureGeneratorMap             featureGeneratorMap;
            EnabledFeatureSet               enabledFeatures;
            Chem::Atom3DCoordinatesFunction coordsFunc;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_PHARMACOPHOREGENERATOR_HPP