2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2014,2018,2019, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
38 * Declares routines for integrating a data set
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \ingroup module_correlationfunctions
44 #ifndef GMX_INTEGRATE_H
45 #define GMX_INTEGRATE_H
49 #include "gromacs/utility/real.h"
52 * Integrate the equispaced data in c[] from 0 to n using trapezium rule.
53 * If fit != NULL the fit is written as well.
54 * \param[in] fp File pointer to write to (maybe NULL)
55 * \param[in] n Number of data points
56 * \param[in] dt The time step between data points
57 * \param[in] c The data set
58 * \param[in] fit Fit to the function that is printed too if not a NULL pointer is passed.
59 * \param[in] nskip Determines whether all elements are written to the output file
60 * (written when i % nskip == 0)
61 * \return The integral
63 real print_and_integrate(FILE* fp, int n, real dt, const real c[], const real* fit, int nskip);
66 * Integrate data in y using the trapezium rule, and, if given, use dy as weighting
68 * \param[in] n The number of data points
69 * \param[in] x The x coordinate
70 * \param[in] y The y data (function values)
71 * \param[in] dy The uncertainties (can be NULL)
72 * \param[in] aver_start should be set to a value where the function has
74 * \param[out] stddev The standard deviation in the integral
75 * \return the integral
77 real evaluate_integral(int n, const real x[], const real y[], const real dy[], real aver_start, real* stddev);