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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