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IndexSXPeaks v1

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Summary

Takes a PeaksWorkspace and a B-Matrix and determines the HKL values corresponding to each Single Crystal peak. Sets indexes on the input/output workspace.

See Also

IndexPeaks

Properties

Name

Direction

Type

Default

Description

PeaksWorkspace

InOut

PeaksWorkspace

Mandatory

Input Peaks Workspace

a

Input

number

Mandatory

Lattice parameter a

b

Input

number

Mandatory

Lattice parameter b

c

Input

number

Mandatory

Lattice parameter c

alpha

Input

number

Mandatory

Lattice parameter alpha

beta

Input

number

Mandatory

Lattice parameter beta

gamma

Input

number

Mandatory

Lattice parameter gamma

PeakIndices

Input

int list

Index of the peaks in the table workspace to be used. If no index are provided, all will be used.

dTolerance

Input

number

0.01

Tolerance for peak positions in d-spacing

SearchExtents

Input

int list

-20,20,-20,20,-20,20

A comma separated list of min, max for each of H, K and L, Specifies the search extents applied for H K L values associated with the peaks.

Description

Given a PeaksWorkspace and a set of lattice parameters, attempts to tag each peak with a HKL value by comparing d-spacings between potential HKL matches and the peaks as well as angles between Q vectors.

Usage Notes

This algorithm does not generate a UB matrix, it will only index peaks. Run CalculateUMatrix algorithm after executing this algorithm in order to attach a UB matrix onto the sample. The CopySample algorithm will allow this UB matrix to be transferred between workspaces.

Usage

Example - a simple example of IndexPeaks

Note

To run these usage examples please first download the usage data, and add these to your path. In Mantid this is done using Manage User Directories.

# Load Peaks
ws=LoadIsawPeaks(Filename='TOPAZ_3007.peaks')

# Run Algorithm
IndexSXPeaks(PeaksWorkspace=ws, a=8.605819, b=11.935925, c=11.941813, alpha=107.429088, beta=98.752912, gamma=98.951193, dTolerance=0.15)

# Print number of indexed peaks
ws=FilterPeaks(InputWorkspace=ws, FilterVariable='h^2+k^2+l^2', FilterValue=0, Operator='>')
print("Number of Indexed Peaks: {:d}".format(ws.getNumberPeaks()))

Output:

Number of Indexed Peaks: 43

Source

C++ header: IndexSXPeaks.h

C++ source: IndexSXPeaks.cpp