MoleculeRDFDescriptorCalculator.hpp

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/* 
 * MoleculeRDFDescriptorCalculator.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_MOLECULERDFDESCRIPTORCALCULATOR_HPP
#define CDPL_DESCR_MOLECULERDFDESCRIPTORCALCULATOR_HPP
 
#include <functional>
 
#include "CDPL/Descr/APIPrefix.hpp"
#include "CDPL/Descr/RDFCodeCalculator.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Atom;
        class AtomContainer;
    } // namespace Chem
 
    namespace Descr
    {
 
        class CDPL_DESCR_API MoleculeRDFDescriptorCalculator
        {
 
            typedef Descr::RDFCodeCalculator<Chem::Atom> RDFCodeCalculator;
 
          public:
            typedef RDFCodeCalculator::Entity3DCoordinatesFunction                            Atom3DCoordinatesFunction;
            typedef std::function<double(const Chem::Atom&, const Chem::Atom&, unsigned int)> AtomPairWeightFunction;
 
            MoleculeRDFDescriptorCalculator();
 
            MoleculeRDFDescriptorCalculator(const Chem::AtomContainer& cntnr, Math::DVector& descr);
 
            void setSmoothingFactor(double factor);
 
            double getSmoothingFactor() const;
 
            void setScalingFactor(double factor);
 
            double getScalingFactor() const;
 
            void setStartRadius(double start_radius);
 
            double getStartRadius() const;
 
            void setRadiusIncrement(double radius_inc);
 
            double getRadiusIncrement() const;
 
            void setNumSteps(std::size_t num_steps);
 
            std::size_t getNumSteps() const;
 
            void setAtom3DCoordinatesFunction(const Atom3DCoordinatesFunction& func);
 
            void setAtomPairWeightFunction(const AtomPairWeightFunction& func);
 
            void enableDistanceToIntervalCenterRounding(bool enable);
 
            bool distanceToIntervalsCenterRoundingEnabled() const;
 
            void calculate(const Chem::AtomContainer& cntnr, Math::DVector& descr);
 
          private:
            RDFCodeCalculator      rdfCalculator;
            AtomPairWeightFunction weightFunc;
        };
    } // namespace Descr
} // namespace CDPL
 
#endif // CDPL_DESCR_MOLECULERDFDESCRIPTORCALCULATOR_HPP