\(\renewcommand\AA{\unicode{x212B}}\)

ExaminePowderDiffProfile v1

Enable screenshots using DOCS_SCREENSHOTS in CMake

Summary

Properties

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.

Description

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.

Usage

Example - Calculate 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: AlgorithmIndex | Diffraction\Utility

Source

Python: ExaminePowderDiffProfile.py