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SaveFocusedXYE v1

Summary

Saves a focused data set (usually the output of a diffraction focusing routine but not exclusively) into a three column format containing X_i, Y_i, and E_i.

See Also

SaveFullprofResolution, SaveAscii

Properties

Name	Direction	Type	Default	Description
InputWorkspace	Input	MatrixWorkspace	Mandatory	The name of the workspace containing the data you wish to save
Filename	Input	string	Mandatory	The filename to use when saving data
SplitFiles	Input	boolean	True	Save each spectrum in a different file (default true)
StartAtBankNumber	Input	number	0	Start bank (spectrum) numbers at this number in the file. The bank number in the file will be the workspace index + StartAtBankNumber.
Append	Input	boolean	False	If true and Filename already exists, append, else overwrite
IncludeHeader	Input	boolean	True	Whether to include the header lines (default: true)
Format	Input	string	XYE	A type of the header: XYE (default) or MAUD. Allowed values: [‘XYE’, ‘MAUD’, ‘TOPAS’]

Description

This algorithm outputs the data in ASCII as a 3 column X, Y ,E format for use in subsequent analysis by other programs. The output files can be read for example into FullProf with format instrument=10.

For data where the focusing routine has generated several spectra (for example, multi-bank instruments), the option is provided for saving all spectra into a single file, separated by headers, or into several files that will be named “workspaceName-“+spectra_number

Optionally, it can write the header lines (up to 6) which are preceded with # symbol, so do not count as data. Header provides some metadata information about the file. When the spectrum axis unit caption of the input workspace is Temperature, the corresponding header entry would be preceded with the Fullprof keyword TEMP.

Current Issues

Fullprof expects the data to be in TOF, however at present the DiffractionFocussing v2 algorithm in Mantid leaves the data in d-spacing.

If the written file is to be loaded into TOPAS, then headers should be omitted (set the IncludeHeader property to false);

Usage

Example - a basic example using SaveFocusedXYE.

import os

ws = CreateSampleWorkspace()
ws = ExtractSingleSpectrum(ws, 0)

file_name = "myworkspace.ascii"
path = os.path.join(os.path.expanduser("~"), "myworkspace.ascii")

SaveFocusedXYE(ws, path)
path = os.path.join(os.path.expanduser("~"), "myworkspace-0.ascii")
print(os.path.isfile(path))

Output:

True

Example - an example using SaveFocusedXYE with additional options.

import os

ws = CreateSampleWorkspace()
ws = CropWorkspace(ws, StartWorkspaceIndex=0, EndWorkspaceIndex=4)

file_name = "myworkspace.ascii"
path = os.path.join(os.path.expanduser("~"), file_name)

SaveFocusedXYE(ws, path, SplitFiles=False, IncludeHeader=True, Format='MAUD')
print(os.path.isfile(path))

Output:

True

Categories: AlgorithmIndex | Diffraction\DataHandling | DataHandling\Text

Source

C++ header: SaveFocusedXYE.h

C++ source: SaveFocusedXYE.cpp