FastGaussianShapeOverlapFunction.hpp

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/* 
 * FastGaussianShapeOverlapFunction.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_FASTGAUSSIANSHAPEOVERLAPFUNCTION_HPP
#define CDPL_SHAPE_FASTGAUSSIANSHAPEOVERLAPFUNCTION_HPP
 
#include <memory>
 
#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Shape/GaussianShapeOverlapFunction.hpp"
 
 
namespace CDPL
{
 
    namespace Shape
    {
 
        class GaussianProductList;
 
        class CDPL_SHAPE_API FastGaussianShapeOverlapFunction : public GaussianShapeOverlapFunction
        {
 
          public:
            static constexpr double DEF_RADIUS_SCALING_FACTOR = 1.4;
 
            typedef std::shared_ptr<FastGaussianShapeOverlapFunction> SharedPointer;
 
            FastGaussianShapeOverlapFunction();
 
            FastGaussianShapeOverlapFunction(const FastGaussianShapeOverlapFunction& func);
 
            FastGaussianShapeOverlapFunction(const GaussianShapeFunction& ref_shape_func,
                                             const GaussianShapeFunction& ovl_shape_func);
 
            ~FastGaussianShapeOverlapFunction();
 
            void proximityOptimization(bool enable);
 
            bool proximityOptimization() const;
 
            void setRadiusScalingFactor(double factor);
 
            double getRadiusScalingFactor() const;
 
            void fastExpFunction(bool enable);
 
            bool fastExpFunction() const;
 
            void setShapeFunction(const GaussianShapeFunction& func, bool is_ref);
 
            const GaussianShapeFunction* getShapeFunction(bool ref) const;
 
            void setColorMatchFunction(const ColorMatchFunction& func);
 
            const ColorMatchFunction& getColorMatchFunction() const;
 
            void setColorFilterFunction(const ColorFilterFunction& func);
 
            const ColorFilterFunction& getColorFilterFunction() const;
 
            double calcSelfOverlap(bool ref) const;
 
            double calcColorSelfOverlap(bool ref) const;
 
            double calcOverlap() const;
 
            double calcColorOverlap() const;
 
            double calcOverlap(const Math::Vector3DArray& coords) const;
 
            double calcColorOverlap(const Math::Vector3DArray& coords) const;
 
            double calcOverlapGradient(const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
 
            FastGaussianShapeOverlapFunction& operator=(const FastGaussianShapeOverlapFunction& func);
 
          private:
            bool checkShapeFuncsNotNull() const;
 
            double calcOverlap(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                               bool color) const;
            double calcOverlapExact(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                    bool color) const;
            double calcOverlapFastExp(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                      bool color) const;
            double calcOverlapProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                        bool color) const;
            double calcOverlapFastExpProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                               bool color) const;
 
            double calcOverlap(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                               const Math::Vector3DArray& coords, bool color) const;
            double calcOverlapExact(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                    const Math::Vector3DArray& coords, bool color) const;
            double calcOverlapFastExp(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                      const Math::Vector3DArray& coords, bool color) const;
            double calcOverlapProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                        const Math::Vector3DArray& coords, bool color) const;
            double calcOverlapFastExpProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                               const Math::Vector3DArray& coords, bool color) const;
 
            double calcOverlapGradient(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                       const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
            double calcOverlapGradientExact(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                            const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
            double calcOverlapGradientFastExp(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                              const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
            double calcOverlapGradientProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                                const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
            double calcOverlapGradientFastExpProxCheck(const GaussianProductList* ref_prod_list, const GaussianProductList* ovl_prod_list,
                                                       const Math::Vector3DArray& coords, Math::Vector3DArray& grad) const;
 
            const GaussianShapeFunction* refShapeFunc;
            const GaussianShapeFunction* ovlShapeFunc;
            ColorMatchFunction           colorMatchFunc;
            ColorFilterFunction          colorFilterFunc;
            bool                         proximityOpt;
            bool                         fastExpFunc;
            double                       radScalingFact;
        };
    } // namespace Shape
} // namespace CDPL
 
#endif // CDPL_SHAPE_FASTGAUSSIANSHAPEOVERLAPFUNCTION_HPP