integrate.h File Reference

#include <cstdio>
#include "gromacs/utility/real.h"

Include dependency graph for integrate.h:

This graph shows which files directly or indirectly include this file:

Description

Declares routines for integrating a data set.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Functions
real	print_and_integrate (FILE *fp, int n, real dt, const real c[], const real *fit, int nskip)
	Integrate the equispaced data in c[] from 0 to n using trapezium rule. If fit != NULL the fit is written as well. More...
real	evaluate_integral (int n, const real x[], const real y[], const real dy[], real aver_start, real *stddev)
	Integrate data in y using the trapezium rule, and, if given, use dy as weighting. More...

Function Documentation

real evaluate_integral	(	int	n,
		const real	x[],
		const real	y[],
		const real	dy[],
		real	aver_start,
		real *	stddev
	)

Integrate data in y using the trapezium rule, and, if given, use dy as weighting.

Parameters

[in]	n	The number of data points
[in]	x	The x coordinate
[in]	y	The y data (function values)
[in]	dy	The uncertainties (can be NULL)
[in]	aver_start	should be set to a value where the function has converged to 0.
[out]	stddev	The standard deviation in the integral

Returns

the integral

Integrate data in y using the trapezium rule, and, if given, use dy as weighting.

real print_and_integrate	(	FILE *	fp,
		int	n,
		real	dt,
		const real	c[],
		const real *	fit,
		int	nskip
	)

Integrate the equispaced data in c[] from 0 to n using trapezium rule. If fit != NULL the fit is written as well.

Parameters

[in]	fp	File pointer to write to (maybe NULL)
[in]	n	Number of data points
[in]	dt	The time step between data points
[in]	c	The data set
[in]	fit	Fit to the function that is printed too if not a NULL pointer is passed.
[in]	nskip	Determines whether all elements are written to the output file (written when i % nskip == 0)

Returns

The integral

Integrate the equispaced data in c[] from 0 to n using trapezium rule. If fit != NULL the fit is written as well.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Integrate a function and printe the integral value.