atomicrex
0.1
An advanced atomistic model building tool
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#include <CubicSpline.h>
Public Member Functions | |
CubicSpline () | |
Default constructor. | |
void | init (int N, double derivStart, double derivEnd) |
Initialization of the spline function. | |
void | setKnot (int i, double x, double y) |
Sets the position of a knot of the spline function. | |
int | knotCount () const |
Returns the number of knots. | |
double | derivStart () const |
Returns first derivative of spline function at knot 0. | |
double | derivEnd () const |
Returns first derivative of spline function at the last knot. | |
double | knotX (int i) const |
Returns the X coordinate of the i-th knot. | |
double | knotY (int i) const |
Returns the Y coordinate of the i-th knot. | |
double | knotY2 (int i) const |
Returns the second derivative at the i-th knot. | |
void | prepareSpline () |
Calculates the second derivatives of the cubic spline. | |
double | eval (double x) const |
Evaluates the spline function at position x. | |
double | eval (double x, double &deriv) const |
Evaluates the spline function and its first derivative at position x. | |
double | cutoff () const |
Returns the cutoff radius of this spline function. | |
void | writeGnuplot (const FPString &filename, const FPString &title) const |
Create a Gnuplot script that displays the spline function. | |
A one-dimensional cubic spline function.
The spline consists of N knots with coordinates (x,y) ordered along the x-axis.
The first derivative of the function must be explicitly specified at the first and the last knot.