XRaySQ (Module)
Overview
XRaySQ
is responsible for taking a set of previously calculated
SQ module and generating a new set of x-ray-weighted structure factors. The total x-ray-weighted structure factor,
The XRaySQ
module does not target any configurations itself - the underlying
GR module, referenced by the
SQ module, dictates the source configuration data.
Description
Basic Theory
The XRaySQ
module calculates the Faber-Ziman partial structure factors weighted by the atomic x-ray scattering lengths, such that
where
Depending on the need, Normalisation
keyword.
Instrumental Broadening
The application of instrumental broadening is the responsibility of the source
SQ module - see its
QBroadening
keyword.
Options
Targets
Keyword | Arguments | Default | Description |
---|---|---|---|
SourceSQs |
Module |
– | Required Source |
Form Factors & Normalisation
Keyword | Arguments | Default | Description |
---|---|---|---|
FormFactors |
XRayFormFactors |
WK1995 |
Atomic form factors to use for weighting |
NormaliseTo |
NormalisationType |
None |
Normalisation to apply to the total weighted F(Q). The same normalisation is also applied to supplied reference data following removal (if appropriate) of its own normalisation (see the ReferenceNormalisedTo keyword) |
Reference Data
Keyword | Arguments | Default | Description |
---|---|---|---|
Reference |
Data1DFileAndFormat |
– | Format and filename of reference EPSR |
ReferenceFTDeltaR |
double |
0.05 | Spacing in |
ReferenceFTQMax |
double |
– | Maximum Q value to use when Fourier-transforming the reference |
ReferenceFTQMin |
double |
– | Minimum Q value to use when Fourier-transforming the reference |
ReferenceNormalisedTo |
NormalisationType |
None |
Normalisation which has been applied to the reference data |
ReferenceWindowFunction |
WindowFunction |
Lorch0 |
Window function to apply when Fourier-transforming reference |
Export
Keyword | Arguments | Default | Description |
---|---|---|---|
SaveFormFactors |
bool |
false |
Save Q-dependent form factors for each atom type pair |
SaveGR |
bool |
false |
Save weighted g(r) and G(r). Separate files are written for each partial between atom types |
SaveReference |
bool |
false |
Save the reference data and its Fourier transform |
SaveRepresentativeGR |
bool |
false |
Save the representative |
SaveSQ |
bool |
false |
Save weighted partial and total structure factors. Separate files are written for each partial between atom types |