SaveFullprofResolution dialog.
Table of Contents
Save a Table workspace, which contains peak profile parameters’ values, to a Fullprof resolution (.irf) file.
| 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.
Here is the list of peak profile supported by this algorithm:
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.
This algorithm is designed to work with other algorithms to do Le Bail fit. The introduction can be found in Le Bail Fit.
As SaveFullprofResolution can save 1 bank a time, in order to make a multiple-bank .irf file, user should execute this algorithm a few times. Except the first time, property ‘Append’ should be marked as ‘True’.
Example - Save instrument profile parameters from a table workspace to Fullprof .irf file:
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)')
Output:
Categories: Algorithms | Diffraction | DataHandling | Text