Gromacs
2016.6
|
Declares routine for computing many correlation functions using OpenMP.
Functions | |
int | many_auto_correl (int nfunc, int ndata, int nfft, real **c) |
Perform many autocorrelation calculations. More... | |
int many_auto_correl | ( | int | nfunc, |
int | ndata, | ||
int | nfft, | ||
real ** | c | ||
) |
Perform many autocorrelation calculations.
This routine performs many autocorrelation function calculations using FFTs. The GROMACS FFT library wrapper is employed. On return the c[] arrays contain a symmetric function that is useful for further FFT:ing, for instance in order to compute spectra.
The functions uses OpenMP parallellization.
[in] | nfunc | Number of data functions to autocorrelate |
[in] | ndata | Number of valid data points in the data |
[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. |
[in,out] | c | Data array of size nfunc x nfft, will also be used for output |