Synopsis

This analyzer computes the autocorrelation function of the single-molecule bond orientation tensor. See documentation for the class template McMd::IntraBondTensorAutoCorr for a more precise definition of what is being calculated.

See also: McMd::MdIntraBondTensorAutoCorr; McMd::IntraBondTensorAutoCorr

Parameters

The parameter file format is:

MdIntraBondTensorAutoCorr{ 
   interval           int
   outputFileName     string
   capacity           int
}

with parameters

interval	number of steps between data samples
outputFileName	name of output file
speciesId	integer index for species of interest
capacity	number of time separation values computed, number of previous values in history

Output Files

At the end of the simulation:

Parameters and some other data are written to {outputFileName}.prm
The correlation function is written to {outputFileName}.data

In the {outputFileName}.dat file, values of the correlation function are output at time separations corresponding to integer multiples of the sampling interval, in order of increasing time delay, starting from t=0 for the first value.