AtomDensityGridCalculator.hpp

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/* 
 * AtomDensityGridCalculator.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_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP
#define CDPL_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP
 
#include <vector>
#include <cstddef>
#include <memory>
#include <functional>
 
#include "CDPL/GRAIL/APIPrefix.hpp"
#include "CDPL/Math/Vector.hpp"
#include "CDPL/Math/VectorArray.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Grid/SpatialGrid.hpp"
 
 
namespace CDPL
{
 
    // \cond DOC_IMPL_DETAILS
    namespace Internal
    {
 
        template <typename PT, typename CT, typename ST>
        class Octree;
    }
    // \endcond
 
    namespace Chem
    {
 
        class AtomContainer;
    }
 
    namespace GRAIL
    {
 
        class CDPL_GRAIL_API AtomDensityGridCalculator
        {
 
          public:
            static constexpr double DEF_DISTANCE_CUTOFF = 4.5;
 
            typedef std::shared_ptr<AtomDensityGridCalculator> SharedPointer;
 
            typedef std::function<double(const Math::Vector3D&, const Math::Vector3D&, const Chem::Atom&)> DensityFunction;
            typedef std::function<double(const Math::DVector&)>                                            DensityCombinationFunction;
 
            AtomDensityGridCalculator();
 
            AtomDensityGridCalculator(const AtomDensityGridCalculator& calc);
 
            AtomDensityGridCalculator(const DensityFunction& func);
 
            AtomDensityGridCalculator(const DensityFunction& density_func, const DensityCombinationFunction& comb_func);
 
            void setDistanceCutoff(double dist);
 
            double getDistanceCutoff() const;
 
            void setDensityFunction(const DensityFunction& func);
 
            const DensityFunction& getDensityFunction() const;
 
            void setDensityCombinationFunction(const DensityCombinationFunction& func);
 
            const DensityCombinationFunction& getDensityCombinationFunction() const;
 
            void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction& func);
 
            const Chem::Atom3DCoordinatesFunction& getAtom3DCoordinatesFunction() const;
 
            void calculate(const Chem::AtomContainer& atoms, Grid::DSpatialGrid& grid);
 
            AtomDensityGridCalculator& operator=(const AtomDensityGridCalculator& calc);
 
          private:
            typedef Internal::Octree<Math::Vector3D, Math::Vector3DArray, double> Octree;
            typedef std::shared_ptr<Octree>                                       OctreePtr;
            typedef std::vector<std::size_t>                                      AtomIndexList;
 
            Math::DVector                   partialDensities;
            DensityFunction                 densityFunc;
            DensityCombinationFunction      densityCombinationFunc;
            Chem::Atom3DCoordinatesFunction coordsFunc;
            double                          distCutoff;
            OctreePtr                       octree;
            Math::Vector3DArray             atomCoords;
            AtomIndexList                   atomIndices;
        };
    } // namespace GRAIL
} // namespace CDPL
 
#endif // CDPL_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP