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HB3AFindPeaks v1

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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.

See Also

FindPeaksMD, OptimizeLatticeForCellType, FindUBUsingFFT, SelectCellOfType, IndexPeaks, HB3AAdjustSampleNorm, HB3APredictPeaks, HB3AIntegratePeaks

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	long	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