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38 * Declares routine for computing many correlation functions using OpenMP
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \ingroup module_correlationfunctions
44 #ifndef GMX_MANYAUTOCORRELATION_H
45 #define GMX_MANYAUTOCORRELATION_H
47 #include "gromacs/fft/fft.h"
48 #include "gromacs/utility/real.h"
55 * Perform many autocorrelation calculations.
57 * This routine performs many autocorrelation function calculations using FFTs.
58 * The GROMACS FFT library wrapper is employed. On return the c[] arrays contain
59 * a symmetric function that is useful for further FFT:ing, for instance in order to
62 * The functions uses OpenMP parallellization.
64 * \param[in] nfunc Number of data functions to autocorrelate
65 * \param[in] ndata Number of valid data points in the data
66 * \param[in] nfft Length of the data arrays, this should at least be 50% larger than ndata. The c arrays will filled with zero beyond ndata before computing the correlation.
67 * \param[inout] c Data array of size nfunc x nfft, will also be used for output
68 * \return fft error code, or zero if everything went fine (see fft/fft.h)
70 int many_auto_correl(int nfunc, int ndata, int nfft, real **c);