\(\renewcommand\AA{\unicode{x212B}}\)
HB3AFindPeaks v1¶
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.
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 |
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 |
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