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IndexSXPeaks dialog.
Table of Contents
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.
| 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. |
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.
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.
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