Synopsis

This analyzer calculates partial structure factor for a specified species of molecule, for a specific set of pairs of atom types. See class documentation for a precise definition, and explanation of conventions for atom type indices.

See also: McMd::IntraStructureFactor

Parameters

The parameter file format is:

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

in which

interval	number of steps between data samples
outputFileName	name of output file
speciesId	integer index of molecular species
nAtomTypeIdPair	number of pairs of atom type ids
atomTypeIdPairs	Array in which each element is pair of atom types for which the structure factor should be calculated. Negative values of the type id can be used to indicate a sum over all atom types.
nWave	number of reciprocal lattice vectors for which to calculate
waveIntVectors	Array of reciprocal lattice wavevectors, expressed in terms of integer indices (Miller indices)

Output Files

At the end of the simulation:

Parameters are echoed to {outputFileName}.prm
Final values are output to {outputFileName}.dat.