| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef MATH_CUBICSPLINE_HPP |
| 54 |
|
public: |
| 55 |
|
CubicSpline(); |
| 56 |
|
virtual ~CubicSpline() {} |
| 57 |
< |
void addPoint(RealType xp, RealType yp); |
| 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> getValueAndDerivativeAt(const RealType& t); |
| 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 |
|
bool isUniform; |
| 67 |
|
bool generated; |
| 68 |
< |
RealType dx; |
| 69 |
< |
int n; |
| 70 |
< |
vector<pair<RealType, RealType> > data; |
| 68 |
> |
RealType dx, dt, yval, dydx; |
| 69 |
> |
int n, j; |
| 70 |
> |
vector<pair<RealType, RealType> > data_; |
| 71 |
|
vector<RealType> b; |
| 72 |
|
vector<RealType> c; |
| 73 |
|
vector<RealType> d; |
