GaussianShapeFunction.hpp

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/* 
 * GaussianShapeFunction.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_GAUSSIANSHAPEFUNCTION_HPP
#define CDPL_SHAPE_GAUSSIANSHAPEFUNCTION_HPP
 
#include <cstddef>
#include <memory>
 
#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Math/Vector.hpp"
#include "CDPL/Math/Matrix.hpp"
#include "CDPL/Math/VectorArray.hpp"
 
 
namespace CDPL
{
 
    namespace Shape
    {
 
        class GaussianShape;
        class GaussianProductList;
        class ExactGaussianShapeOverlapFunction;
        class FastGaussianShapeOverlapFunction;
 
        class CDPL_SHAPE_API GaussianShapeFunction
        {
 
          public:
            static constexpr std::size_t DEF_MAX_PRODUCT_ORDER = 6;
            static constexpr double      DEF_DISTANCE_CUTOFF   = 0.0;
 
            typedef std::shared_ptr<GaussianShapeFunction> SharedPointer;
 
            GaussianShapeFunction();
 
            GaussianShapeFunction(const GaussianShapeFunction& func);
 
            GaussianShapeFunction(const GaussianShape& shape);
 
            ~GaussianShapeFunction();
 
            void setMaxOrder(std::size_t max_order);
 
            std::size_t getMaxOrder() const;
 
            void setDistanceCutoff(double cutoff);
 
            double getDistanceCutoff() const;
 
            void setShape(const GaussianShape& shape);
 
            const GaussianShape* getShape() const;
 
            void reset();
 
            void transform(const Math::Matrix4D& xform);
 
            const Math::Vector3D& getElementPosition(std::size_t idx) const;
 
            void getElementPositions(Math::Vector3DArray& coords) const;
 
            double calcDensity(const Math::Vector3D& pos) const;
 
            double calcVolume() const;
 
            double calcSurfaceArea() const;
 
            double calcSurfaceArea(std::size_t elem_idx) const;
 
            void calcCentroid(Math::Vector3D& ctr) const;
 
            void calcQuadrupoleTensor(const Math::Vector3D& ctr, Math::Matrix3D& quad_tensor) const;
 
            GaussianShapeFunction& operator=(const GaussianShapeFunction& func);
 
          private:
            friend class FastGaussianShapeOverlapFunction;
            friend class ExactGaussianShapeOverlapFunction;
 
            const GaussianProductList* getProductList() const;
 
            typedef std::unique_ptr<GaussianProductList> ProductListPtr;
 
            const GaussianShape* shape;
            double               volume;
            ProductListPtr       prodList;
        };
    } // namespace Shape
} // namespace CDPL
 
#endif // CDPL_SHAPE_GAUSSIANSHAPEFUNCTION_HPP