3.12

ExaminePowderDiffProfile v1

../_images/ExaminePowderDiffProfile-v1_dlg.png

ExaminePowderDiffProfile dialog.

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 - 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

Source

Python: ExaminePowderDiffProfile.py (last modified: 2016-10-12)