ExaminePowderDiffProfile dialog.
Table of Contents
| Name | Direction | Type | Default | Description |
|---|---|---|---|---|
| InputWorkspace | Input | MatrixWorkspace | Name of data workspace containing the diffraction pattern in .prf file. | |
| DataFilename | Input | string | Name of input data file. Allowed extensions: [‘.dat’] | |
| LoadData | Input | boolean | False | Option to load data other than reading from an existing data workspace. |
| StartX | Input | number | 0 | Minimum x value (TOF) to do the pattern calculation. |
| EndX | Input | number | 0 | Maximum x value (TOF) to do the pattern calculation. |
| ProfileType | Input | string | Back-to-back exponential convoluted with PseudoVoigt | Type of peak profile. Allowed values: [‘Back-to-back exponential convoluted with PseudoVoigt’, ‘Thermal Neutron Back-to-back exponential convoluted with PseudoVoigt’] |
| ProfileWorkspace | InOut | TableWorkspace | Mandatory | Name of table workspace containing peak parameters as input. |
| BraggPeakWorkspace | InOut | TableWorkspace | Mandatory | Name of table workspace containing reflections (bragg peaks) in form of Miller index. |
| ProfileFilename | Input | string | Name of input data file. Allowed extensions: [‘.irf’] | |
| Lattice | Input | number | 0 | Lattice size of the cubic unit cell. |
| GenerateInformationWS | Input | boolean | False | Optional to genearte profile table workspace and Bragg peak table. |
| BackgroundParameterWorkspace | InOut | TableWorkspace | Mandatory | Name of table workspace containing background parameters. |
| ProcessBackground | Input | boolean | False | Option to process background from input data file. |
| BackgroundType | Input | string | Polynomial | Type of background. Allowed values: [‘Polynomial’, ‘Chebyshev’, ‘FullprofPolynomial’] |
| BackgroundPoints | Input | dbl list | User specified X/TOF values of the data points to calculate background. | |
| BackgroundWorkspace | Output | MatrixWorkspace | Name of data workspace containing the background data. | |
| OutputWorkspace | Output | MatrixWorkspace | Mandatory | Name of data workspace containing the diffraction pattern in .prf file. |
This algorithm is to examine peak profile values for powder diffractometry by LeBailFit.
It is a workflow algorithm including loading files (including data file, profile parameter file and reflections list file), processing background and calculating peaks by Le Bail algorithm.
Example - Calcualte peaks from input table workspaces
# Generate inputs
LoadAscii(Filename='PG3_15035-3.dat', OutputWorkspace='PG3_15035-3', Unit='TOF')
ProcessBackground(InputWorkspace='PG3_15035-3',
OutputWorkspace='PG3_15035-3_BkgdPts',
Options='SelectBackgroundPoints',
LowerBound=9726,
UpperBound=79000,
SelectionMode='FitGivenDataPoints',
BackgroundPoints='10082,10591,11154,12615,13690,13715,15073,16893,17764,19628,21318,24192,35350, 44212,50900,60000,69900,79000',
UserBackgroundWorkspace='Bank3Background',
OutputBackgroundParameterWorkspace='Bank3BackgroundParamsTable')
CreateLeBailFitInput(FullprofParameterFile='2013A_HR60b3.irf',
ReflectionsFile='LB4854b3.hkl',
Bank=3, LatticeConstant=4.156890,
InstrumentParameterWorkspace='PG3_Bank3_ParTable',
BraggPeakParameterWorkspace='LaB6_HKL_Table')
# Examine profile quality
ExaminePowderDiffProfile(InputWorkspace='PG3_15035-3', StartX=20000, EndX=100000,
ProfileWorkspace='PG3_Bank3_ParTable', BraggPeakWorkspace='LaB6_HKL_Table',
BackgroundParameterWorkspace='Bank3BackgroundParamsTable', OutputWorkspace='PG3_15035B3_Cal')
# Output result
ws = mtd['PG3_15035B3_Cal']
print 'Output workspace has %d spectra' % (ws.getNumberHistograms())
Output:
GeneraateHKL? = False
Output workspace has 9 spectra
Categories: Algorithms | Diffraction | Utility
Python: ExaminePowderDiffProfile.py