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root/OpenMD/trunk/src/math/CubicSpline.hpp
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branches/development/src/math/CubicSpline.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
trunk/src/math/CubicSpline.hpp (file contents), Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 56 | Line 56 | namespace OpenMD {
56      virtual ~CubicSpline() {}
57      void addPoint(const RealType xp, const RealType yp);
58      void addPoints(const vector<RealType>& xps, const vector<RealType>& yps);
59 <    RealType getValueAt(RealType t);
60 <    pair<RealType, RealType> getValueAndDerivativeAt(RealType t);
59 >    RealType getValueAt(const RealType& t);
60 >    pair<RealType, RealType> getLimits();
61 >    void getValueAt(const RealType& t, RealType& v);
62 >    void getValueAndDerivativeAt(const RealType& t, RealType& v, RealType& d);
63      
64    private:
65      void generate();
66 +    std::vector<int> sort_permutation(std::vector<RealType>& v);
67 +    std::vector<RealType> apply_permutation(std::vector<RealType> const& v,
68 +                                            std::vector<int> const& p);
69 +    
70      bool isUniform;
71      bool generated;
72 <    RealType dx;
73 <    int n;
74 <    vector<pair<RealType, RealType> > data_;
72 >    RealType dx, dt, yval, dydx;
73 >    int n, j;
74 >    vector<RealType> x_;
75 >    vector<RealType> y_;
76      vector<RealType> b;
77      vector<RealType> c;
78      vector<RealType> d;    
79    };
80 +
81 +  class Comparator{
82 +    std::vector<RealType>& _v;
83 +  public:
84 +    Comparator(std::vector<RealType>& v) : _v(v) {}
85 +    bool operator()(size_t i, size_t j){
86 +      return _v[i] < _v[j];
87 +    }
88 +  };
89   }
90  
91   #endif

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