Accumulate (Module)
Accumulate (average) g(r) and S(Q) partial
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.
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
XRaySQ (Module)
Calculate x-ray-weighted S(Q) and G(r)
Last modified April 23, 2024: Update release notes. (70ff745)