Gromacs
2026.0-dev-20241204-d69d709
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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... | |
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.
[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 |
Integrate data in y using the trapezium rule, and, if given, use dy as weighting.
Integrate the equispaced data in c[] from 0 to n using trapezium rule. If fit != NULL the fit is written as well.
[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) |
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.