Synopsis

This analyzer calculates the vector autocorrelation function for the vector separation of a specific pair of atoms within molecules of a specific species. For example, by choosing the two atoms to be the first and last atoms of a linear chain, one can calculate the autocorrelation function of the end-to-end vector.

Parameters

The parameter file format is:

IntraPairAutoCorr{ 
   interval           int
   outputFileName     string
   speciesId          int
   atom1Id            int
   atom2Id            int
   capacity           int
}

in which

interval	number of steps between data samples
outputFileName	name of output file
speciesId	integer index of molecular species
atom1Id	index within molecule of 1st atom in pair
atom2Id	index within molecule of 2nd atom in pair
capacity	number of data samples retained in history

Output Files

Output autocorrelation function to {outputFileName}.dat as two columns of values. Entries in the first column are delay times in samples. Entries in the second column are values of the autocorrelation function. The output() function calls AutoCorrArray<double, double>::output(), which defines this format.