Synopsis

This analyzer computes average monomer concentration profiles for all atom types along one or more directions, averaged over planes contstructed perpendicular to these directions.

See also: McMd::CompositionProfile

Parameters

The parameter file format is:

CompositionProfile{ 
   interval           int
   outputFileName     string
   nDirection         int
   intVectors         Array<IntVector> [nDirection]
   nBins              int
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nDirection	number of directions (reciprocal vectors)
intVectors	array of reciprocal lattice vectors, given using integer Miller indices (dimension = nDirection).
nBins	number of bins in histogram for each profile

Output

If nSamplePerBlock != 0, a time sequence of block average values of these quantities will be output to a file {outputFileName}.dat during the simulation. If nSamplePerBlock == 0, no such file is created.

Instantaneous histograms for each direction are output to file with a suffix *.log, with a separate file for each direction. Overall average profiles are output are output to {outputFileName}.dat, also with different files for different directions.