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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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< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#ifndef MATH_CUBICSPLINE_HPP |
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public: |
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CubicSpline(); |
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virtual ~CubicSpline() {} |
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< |
void addPoint(RealType xp, RealType yp); |
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> |
void addPoint(const RealType xp, const RealType yp); |
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void addPoints(const vector<RealType>& xps, const vector<RealType>& yps); |
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RealType getValueAt(RealType t); |
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pair<RealType, RealType> getValueAndDerivativeAt(RealType t); |
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void generate(); |
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bool isUniform; |
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|
bool generated; |
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< |
RealType dx; |
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< |
int n; |
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< |
vector<pair<RealType, RealType> > data; |
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> |
RealType dx, dt, yval, dydx; |
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> |
int n, j; |
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> |
vector<pair<RealType, RealType> > data_; |
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vector<RealType> b; |
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|
vector<RealType> c; |
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vector<RealType> d; |