StructureFactorP

Synopsis

This analyzer calculates partial structure factors for specified pair of atom types, for a specified set of reciprocal lattice wavevectors. See the class documentation for a precise definition of what is calculated.

See also

McMd::StructureFactorP

Util::IntVector

Parameters

The parameter file format is:

StructureFactorP{ 
   interval           int
   outputFileName     string
   nAtomTypeIdPair    in
   atomTypeIdPairs    Array< Pair<int> >
   nWave              int
   waveIntVectors     Array<IntVector> [nWave]
}

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
nWave	number of reciprocal lattice wavevectors
waves	array of reciprocal lattice vectors, each specified by an IntVector of 3 integer indices (Miller indices), with one IntVector per line

Output Files

At the end of the simulation:

• Parameters are echoed to {outputFileName}.prm
• Partial structure factor values are output to {outputFileName}.dat in multicolumn format. Each row is a reciprocal lattice wavector, which contains the 3 integer indices of the wavevectors followed by values of the partial structure factors for each atom type index pair.