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manyautocorrelation.h File Reference
#include "gromacs/fft/fft.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for manyautocorrelation.h:

Description

Declares routine for computing many correlation functions using OpenMP.

Author
David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Functions

int many_auto_correl (int nfunc, int ndata, int nfft, real **c)
 Perform many autocorrelation calculations. More...
 

Function Documentation

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.

Parameters
[in]nfuncNumber of data functions to autocorrelate
[in]ndataNumber of valid data points in the data
[in]nfftLength 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]cData array of size nfunc x nfft, will also be used for output
Returns
fft error code, or zero if everything went fine (see fft/fft.h)