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HB3APredictPeaks dialog.
Table of Contents
Given a MD workspace in Q-space, and an optional workspace for UB, predict the peaks covering for that data
| 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 |
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
Python: HB3APredictPeaks.py (last modified: 2021-04-20)