Gromacs  2016.4
integrate.h File Reference
#include <stdio.h>
#include "gromacs/utility/real.h" Include dependency graph for integrate.h:

Description

Declares routines for integrating a data set.

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.

Integrate a function and printe the integral value.