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HB3AFindPeaks v1

../_images/HB3AFindPeaks-v1_dlg.png

HB3AFindPeaks dialog.

Summary

Given a MD workspace in Q-space, calculates the UB matrix and finds peaks; the UB matrix can be optionally refined using lattice parameters.

Properties

Name Direction Type Default Description
InputWorkspace Input str list Mandatory Input MD workspace (in Q-space) to use for peak finding
CellType Input string Mandatory Cell type to use for UB refining. Allowed values: [‘Cubic’, ‘Hexagonal’, ‘Rhombohedral’, ‘Tetragonal’, ‘Orthorhombic’, ‘Monoclinic’, ‘Triclinic’]
Centering Input string P Centering to use for selecting cells. Allowed values: [‘F’, ‘I’, ‘C’, ‘P’, ‘R’]
MaxPeaks Input number 1000 Maximum number of peaks to find.
PeakDistanceThreshold Input number 0.25 Threshold distance for rejecting peaks that are found to be too close from each other
DensityThresholdFactor Input number 2000 Scaling factor which the overall signal density will be multiplied by to determine a threshold for determining peaks.
Wavelength Input number Optional Wavelength value to use only if one was not found in the sample log
UseLattice Input boolean False Whether to refine UB matrix based on given lattice parameters
LatticeA Input number Optional The a value of the lattice
LatticeB Input number Optional The b value of the lattice
LatticeC Input number Optional The c value of the lattice
LatticeAlpha Input number Optional The alpha value of the lattice
LatticeBeta Input number Optional The beta value of the lattice
LatticeGamma Input number Optional The gamma value of the lattice
OutputWorkspace Output Workspace Mandatory Output peaks workspace

Description

Finds peaks for the given MDWorkspace in Q-space and sets the UB matrix, refining it for a specific CellType and Centering. If the lattice parameters are specified, then the UB matrix will be found with those parameters by FindUBUsingLatticeParameters. A PeaksWorkspace is created containing the new UB matrix with peaks indexed and found in Q-space. The UB matrix can be transformed using TransformHKL into the desired form, if for example a supercell is found.

If multiple data workspaces are provided than the combined peak found are use to determine the UB matrix, the output with be a WorkspaceGroup with a peaks workspace corresponding to each input data set.

The input to this algorithm is intended to be DEMAND data that has been processed from HB3AAdjustSampleNorm. See HB3AIntegratePeaks for complete examples of the HB3A workflow.

Categories: AlgorithmIndex | Crystal\Peaks | Crystal\UBMatrix

Source

Python: HB3AFindPeaks.py (last modified: 2021-02-12)