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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* |
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#include <vector> |
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#include <string> |
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using namespace std; |
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namespace OpenMD { |
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class AlphaHull : public Hull { |
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public: |
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AlphaHull(double alpha); |
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> |
AlphaHull(RealType alpha); |
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virtual ~AlphaHull(){}; |
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void computeHull( std::vector<StuntDouble*> bodydoubles ); |
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void computeHull( vector<StuntDouble*> bodydoubles ); |
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/* Total area of Hull*/ |
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RealType getArea(){return area_;} |
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RealType getArea(){ return area_; } |
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/* Total Volume enclosed by Hull */ |
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RealType getVolume(){ return volume_; } |
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std::vector<Triangle> getMesh(){return Triangles_;} |
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/* Bounding Box for Hull sites */ |
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Mat3x3d getBoundingBox(){ return boundingBox_; } |
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vector<Triangle> getMesh(){ return Triangles_; } |
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void printHull(const std::string& geomFileName); |
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> |
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protected: |
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RealType volume_; |
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RealType area_; |
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Mat3x3d boundingBox_; |
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int dim_; |
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double alpha_; |
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RealType alpha_; |
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const std::string options_; |
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private: |
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std::vector<Triangle> Triangles_; |
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vector<Triangle> Triangles_; |
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}; |
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} |
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#endif /*MATH_CONVEXHULL_HPP_*/ |
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#endif |
