Bragg (Module)

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	h k l	1 1 1	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 $j$.