Correlation Modules

Obtain real- and reciprocal-space structural correlation functions

The correlation modules are responsible for calculating full sets of atomic partials from source a configuration (or configurations) in real or reciprocal space. Because the unweighted atomic partials in real and reciprocal space are quite closely related, as are their weighted counterparts, the modules in this category typically depend on each other’s data.


Accumulate (Module)

Accumulate (average) g(r) and S(Q) partial

Bragg (Module)

Calculate Bragg reflection data

GR (Module)

Calculate radial distribution functions between all atom types

NeutronSQ (Module)

Calculate neutron-weighted S(Q) and G(r)

SQ (Module)

Unweighted structure factors

TR (Module)

Calculate total correlation functions between all atom types

XRaySQ (Module)

Calculate x-ray-weighted S(Q) and G(r)

Last modified November 20, 2024: Updating Developer Docs (#1545) (19274c2)