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HB3APredictPeaks v1

Summary

Given a MD workspace in Q-space, and an optional workspace for UB, predict the peaks covering for that data

See Also

PredictPeaks, HB3AFindPeaks, HB3AIntegratePeaks, HB3AAdjustSampleNorm, PredictSatellitePeaks

Properties

Name

Direction

Type

Default

Description

InputWorkspace

Input

IMDWorkspace

Mandatory

Input MD workspace (in Q-space) to use for peak prediction

UBWorkspace

Input

IPeaksWorkspace

PeaksWorkspace with UB matrix to use, if non is provided the UB from the InputWorkspace is used

ReflectionCondition

Input

string

Primitive

Reflection condition for Predicted Peaks. Allowed values: [‘Primitive’, ‘C-face centred’, ‘A-face centred’, ‘B-face centred’, ‘Body centred’, ‘All-face centred’, ‘Rhombohedrally centred, obverse’, ‘Rhombohedrally centred, reverse’, ‘Hexagonally centred, reverse’]

Wavelength

Input

number

Optional

Wavelength value to use only if one was not found in the sample log

SatellitePeaks

Input

boolean

False

If to Predict Satellite Peaks

ModVector1

Input

string

0.0,0.0,0.0

Offsets for h, k, l directions

ModVector2

Input

string

0.0,0.0,0.0

Offsets for h, k, l directions

ModVector3

Input

string

0.0,0.0,0.0

Offsets for h, k, l directions

MaxOrder

Input

number

0

Maximum order to apply ModVectors. Default = 0

GetModVectorsFromUB

Input

boolean

False

If false Modulation Vectors will be read from input

CrossTerms

Input

boolean

False

Include cross terms (false)

IncludeIntegerHKL

Input

boolean

True

If false order 0 peaks are not included in workspace (integer HKL)

MinDSpacing

Input

number

1

Minimum d-spacing of peaks to consider. Default = 1

MaxDSpacing

Input

number

100

Maximum d-spacing of peaks to consider. Default = 100

OutputWorkspace

Output

IPeaksWorkspace

Mandatory

Output peaks workspace

Description

PredictPeaks peaks for the given MDWorkspace either using the UB matrix on the input workspace or the UB matrix from a provided PeaksWorkspace.

The input to this algorithm is intended to be DEMAND data that has been processed from HB3AAdjustSampleNorm. It correctly takes into account the wavelength and goniometer rotations for the given workspace.

When SatellitePeaks==True then PredictSatellitePeaks is used to find the satellites peaks. For this case all peaks will be generated according to the min and max d-spacing, not just those in the data-range.

See HB3AIntegratePeaks for complete examples of the HB3A workflow.

Categories: AlgorithmIndex | Crystal\Peaks | Crystal\UBMatrix

Source

Python: HB3APredictPeaks.py