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SaveFullprofResolution v1¶

../_images/ImageNotFound.png — Enable screenshots using DOCS_SCREENSHOTS in CMake¶

Summary ¶

Save a Table workspace, which contains peak profile parameters’ values, to a Fullprof resolution (.irf) file.

Properties ¶

Name	Direction	Type	Default	Description
InputWorkspace	Input	TableWorkspace	Mandatory	Input TableWorkspace containing the parameters for .irf file.
OutputFilename	Input	string	Mandatory	Name of the output .irf file. Allowed extensions: [‘.irf’]
Bank	Input	number	Optional	Bank number of the parameters belonged to.
ProfileFunction	Input	string	Jason Hodge’s function (profile 10)	Profile number defined in Fullprof. Allowed values: [‘Back-to-back exponential convoluted with pseudo-voigt (profile 9)’, ‘Jason Hodge’s function (profile 10)’]
Append	Input	boolean	False	If true and the output file exists, the bank will be appended to the existing one.

A Fullprof’s resolution file contains the peak profile parameters and some powder diffractometer’s geometry related parameters in a certain format. This algorithm reads a TableWorkspace containing all the information required by Fullprof’s resolution file, and write out a text file conforming to that resolution file’s format.

Peak Profile Supported ¶

Here is the list of peak profile supported by this algorithm:

Back-to-back Exponential Convoluted with Pseudo-voigt peak profile (profile 9).
Thermal Neutron Back-to-back Exponential Convoluted with Pseudo-voigt peak profile (profile 10).

Instrument Profile Parameter TableWorkspace ¶

TableWorkspace as the input of this algorithm can be generated from CreateLeBailFitInput, RefinePowderInstrumentParameters or LeBailFit. To be noticed that the TableWorkspace output from RefinePowderInstrumentParameters is usually an intermediate product.

Input TableWorkspace must have two columns, “Name” and “Value”, as column 0 and 1. There is no restriction on other columns.

For a multiple bank instrument, from the second column, the name of the columns should be Value_1, Value_2 and so on. A row with parameter name ‘BANK’ should be there to indicate the bank ID of a specific row of parameters corresponding to.

import os

wsname = 'PG3Bank1Table'

LoadFullprofResolution(Filename=r'PG3_Bank1.irf',OutputTableWorkspace=wsname)

targetdir = config['default.savedirectory']
if targetdir == "":
  targetdir = config['defaultsave.directory']
savefile = os.path.join(targetdir, 'test.irf')

SaveFullprofResolution(InputWorkspace=wsname, OutputFilename=savefile, Bank=1, ProfileFunction='Jason Hodge\'s function (profile 10)')