MoleculeAutoCorr2DDescriptorCalculator.hpp

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/* 
 * MoleculeAutoCorr2DDescriptorCalculator.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_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
#define CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
 
#include <functional>
 
#include "CDPL/Descr/APIPrefix.hpp"
#include "CDPL/Descr/AutoCorrelation2DVectorCalculator.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Atom;
        class MolecularGraph;
    } // namespace Chem
 
    namespace Descr
    {
 
        class CDPL_DESCR_API MoleculeAutoCorr2DDescriptorCalculator
        {
 
          public:
            typedef std::function<double(const Chem::Atom&, const Chem::Atom&, unsigned int, unsigned int)> AtomPairWeightFunction;
 
            enum Mode
            {
 
                SEMI_SPLIT,
                FULL_SPLIT
            };
 
            MoleculeAutoCorr2DDescriptorCalculator();
 
            MoleculeAutoCorr2DDescriptorCalculator(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
 
            void setMaxDistance(std::size_t max_dist);
 
            std::size_t getMaxDistance() const;
 
            void setAtomPairWeightFunction(const AtomPairWeightFunction& func);
 
            void setMode(Mode mode);
 
            Mode getMode() const;
 
            void calculate(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
 
          private:
            AutoCorrelation2DVectorCalculator autoCorrCalculator;
            AtomPairWeightFunction            weightFunc;
            Mode                              mode;
        };
    } // namespace Descr
} // namespace CDPL
 
#endif // CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP