BondLengthDist

Synopsis

This analyzer accumulates a histogram of the lengths of all bonds in a specified molecular species.

See also

McMd::BondLengthDist

Util::Histogram

Parameters

The parameter file format is:

BondLengthDist{ 
   interval           int
   outputFileName     string
   speciesId          int
   min                double
   max                double
   nBin               int
}

in which

interval	number of steps between data samples
outputFileName	name of output file
speciesId	integer index of molecular species
min	minimum bond length in (lower limit for histogram)
max	maximum bond length in (upper limit for histogram)
nBin	number of bins in histogram

Output

At the end of the program:

• Parameters are written to {outputFileName}.prm
• Histogram of bond lengths is output to {outputFileName}.dat as column of numbers.

A Util::Histogram accumulator is used internally for the calculation, and the output format is determined by the Util::Histogram::output() function.