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CreateLeBailFitInput v1

Summary

Create various input Workspaces required by algorithm LeBailFit.

See Also

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

number

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