Bragg (Module)
Calculate Bragg reflection data
Overview
The Bragg module calculates the Bragg reflections over a specified Q-range, storing the intensities for use by other modules (e.g.
SQ).
Description
Basic Theory
Work in Progress
Instrumental Broadening
The Bragg module does not handle broadening of the calculated reflections into “observed” peak structures - this is handled by the module referencing the reflection data.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Target configuration on which to operate. |
Control
| Keyword | Arguments | Default | Description |
|---|---|---|---|
QDelta |
qdelta |
0.01 |
Resolution (bin width) in Q to use when detecting reflections. |
QMax |
qmax |
30.0 |
$Q_{max}$ limit for reflection calculation. Any reflections at $Q$ values above this value will be ignored. |
QMin |
qmin |
0.01 |
$Q_{min}$ limit for reflection calculation. Any reflections at $Q$ values below this value will be ignored. |
Multiplicity |
hkl |
111 |
Multiplicities of the unit cell in the target configuration. If the target configuration represents a single unit cell, the default of [1 1 1] should be used. If it is a 2x2x2 supercell, for instance, then the multiplicity should be set to [2 2 2]. Failing to set the multiplicity correctly will result in incorrect intensities in the calculated reflections. |
Averaging
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Averaging |
int |
5 |
Number of historical datasets to combine into final reflections |
AveragingScheme |
AveragingScheme |
Linear |
Weighting scheme to use when averaging data |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
SaveReflections |
bool |
false |
Whether to save Bragg reflection data to disk after calculation. A separate file containing Q values and raw intensities is written for each individual atomic partial between types $i$ and $j$. |