Synopsis

This analyzer calculates the partial structure factors for a specified set of pairs of atom types, for all wavevectors within a grid in reciprocal space, for all wavevector with integer indices up to some maximum value in each direction. It also groups together values from "stars" of wavevectors that are related by symmetry, such as the {100} family of 6 wavevectors, and outputs a single average value of each partial structure factor for the entire star.

See also: McMd::StructureFactorPGrid; Util::LatticeSystem

Parameters

The parameter file format is:

StructureFactorPGrid{ 
   interval           int
   outputFileName     string
   nAtomTypeIdPair    in
   atomTypeIdPairs    Array< Pair<int> >
   hMax               in
   lattice            Util::LatticeSystem
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nAtomTypeIdPair	number of atom type index pairs.
atomTypeIdPairs	Array of pairs of atom type indices, one pair per line
hMax	maximum integer index for Miller indices in any direction.
lattice	Util::LatticeSystem object specifies the symmetry of the simulation cell, can have string values "cubic", "tetragonal", "orthorhombic" etc.

Output Files

Final values are output to {outputFileName}.data in multicolumn format. Each row is a reciprocal lattice wavector, each column is an atom type index pair.