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ExaminePowderDiffProfile v1

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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