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CreateLeBailFitInput v1¶

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Summary ¶

Create various input Workspaces required by algorithm LeBailFit.

Properties ¶

Name	Direction	Type	Default	Description
ReflectionsFile	Input	string		Name of [http://www.ill.eu/sites/fullprof/ Fullprof] .hkl file that contains the peaks. Allowed extensions: [‘.hkl’]
FullprofParameterFile	Input	string	Mandatory	Fullprof’s .irf file containing the peak parameters. Allowed extensions: [‘.irf’]
GenerateBraggReflections	Input	boolean	False	Generate Bragg reflections other than reading a Fullprof .irf file.
MaxHKL	Input	long list	12,12,12	Maximum reflection (HKL) to generate
Bank	Input	long	1	Bank ID for output if there are more than one bank in .irf file.
LatticeConstant	Input	number	Mandatory	Lattice constant for cubic crystal.
InstrumentParameterWorkspace	Output	TableWorkspace	Mandatory	Name of Table Workspace Containing Peak Parameters From .irf File.
BraggPeakParameterWorkspace	Output	TableWorkspace	Mandatory	Name of Table Workspace Containing Peaks’ Miller Indices From .prf File.

Description ¶

This algorithm is to import Fullprof .irf file (peak parameters) and .hkl file (reflections) and record the information to TableWorkspaces, which serve as the inputs for algorithm LeBailFit.

Format of Instrument parameter TableWorkspace ¶

Instrument parameter TableWorkspace contains all the peak profile parameters imported from Fullprof .irf file.

Presently these are the peak profiles supported

* Thermal neutron back to back exponential convoluted with pseudo-voigt (profile No. 10 in Fullprof)

Each row in TableWorkspace corresponds to one profile parameter.

Columns include Name, Value, FitOrTie, Min, Max and StepSize.

Format of reflection TableWorkspace ¶

Each row of this workspace corresponds to one diffraction peak. The information contains the peak’s Miller index and (local) peak profile parameters of this peak. For instance of a back-to-back exponential convoluted with Gaussian peak, the peak profile parameters include Alpha, Beta, Sigma, centre and height.

How to use algorithm with other algorithms ¶

This algorithm is designed to work with other algorithms to do Le Bail fit. The introduction can be found in the Le Bail fit concept page.

Usage ¶

Example - create inputs for LeBail fit of Pg3:

CreateLeBailFitInput(ReflectionsFile=r'LB4854b3.hkl',
      FullprofParameterFile=r'2013A_HR60b3.irf',
      Bank='3',
      LatticeConstant='4.1568899999999998',
      InstrumentParameterWorkspace='PG3_Bank3_ParTable',
      BraggPeakParameterWorkspace='LaB6_HKL_Table')

# Examine
partablews = mtd["PG3_Bank3_ParTable"]
braggtablews = mtd["LaB6_HKL_Table"]
print("Number Bragg peaks from .hkl file is {}.  Number of peak profile parameters is {}.".format(braggtablews.rowCount(), partablews.rowCount()))

Output:

GeneraateHKL? =  False
Number Bragg peaks from .hkl file is 76.  Number of peak profile parameters is 30.

Categories: AlgorithmIndex | Diffraction\Fitting | Utility\Workspaces

Source ¶

Python: CreateLeBailFitInput.py