\(\renewcommand\AA{\unicode{x212B}}\)

SaveGSS v1

Summary

Saves a focused data set into a three column GSAS format.

See Also

LoadGSS, SaveVulcanGSS, SaveGSASInstrumentFile, SaveAscii

Properties

Name	Direction	Type	Default	Description
InputWorkspace	Input	MatrixWorkspace	Mandatory	The input workspace
Filename	Input	string	Mandatory	The filename to use for the saved data. Allowed extensions: [‘.gsa’, ‘.gss’, ‘.gda’, ‘.txt’]
SplitFiles	Input	boolean	True	Whether to save each spectrum into a separate file (‘true’) or not (‘false’). Note that this is a string, not a boolean property.
Append	Input	boolean	True	If true and Filename already exists, append, else overwrite
Bank	Input	number	1	The bank number to include in the file header for the first spectrum, i.e., the starting bank number. This will increment for each spectrum or group member.
Format	Input	string	RALF	GSAS format to save as. Allowed values: [‘RALF’, ‘SLOG’]
DataFormat	Input	string	FXYE	Saves RALF data as either FXYE or alternative format. Allowed values: [‘FXYE’, ‘ALT’]
MultiplyByBinWidth	Input	boolean	True	Multiply the intensity (Y) by the bin width; default TRUE.
ExtendedHeader	Input	boolean	False	Add information to the header about iparm file and normalization
UseSpectrumNumberAsBankID	Input	boolean	False	If true, then each bank’s bank ID is equal to the spectrum number; otherwise, the continuous bank IDs are applied.
UserSpecifiedGSASHeader	Input	str list		Each line will be put to the header of the output GSAS file.
OverwriteStandardHeader	Input	boolean	True	If true, then the standard header will be replaced by the user specified header. Otherwise, the user specified header will be inserted before the original header
UserSpecifiedBankHeader	Input	str list		Each string will be used to replaced the standard GSAS bank header.Number of strings in the give array must be same as number of banks.And the order is preserved.
SLOGXYEPrecision	Input	int list	9,9,9	Enter 3 integers as the precisions of output X, Y and E for SLOG data only.Default is (9, 9, 9) if it is left empty. Otherwise it is not allowed.

Description

Saves a focused data set into a three column GSAS format containing X_i, Y_i*step, and E_I*step. Exclusively for the crystallography package GSAS . 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_”+workspace_index_number.

From the GSAS manual a description of the format options:

• If BINTYP is ‘SLOG’ then the neutron TOF data was collected in constant ∆T/T steps. BCOEF(1) is the initial TOF in μsec, and BCOEF(3) is the value of ∆T/T used in the data collection. BCOEF(2) is a maximum TOF for the data set. BCOEF(4) is zero and ignored.

• If BINTYP equals ‘RALF’ then the data was collected at one of the TOF neutron diffractometers at the ISIS Facility, Rutherford-Appleton Laboratory. The width of the time bins is constant for a section of the data at small values of TOF and then varies (irregularly) in pseudoconstant ∆T/T steps. In this case BCOEF(1) is the starting TOF in μsec*32, BCOEF(2) is the width of the first step in μsec*32, BCOEF(3) is the start of the log scaled step portion of the data in μsec*32 and BCOEF(4) is the resolution to be used in approximating the size of each step beyond BCOEF(3).

The format is limited to saving 99 spectra in total. Trying to save more will generate an error, unless SplitFiles is on.

Usage

Example - a basic example using SaveGSS.

import os
# Create a workspace to save
ws = CreateSampleWorkspace(OutputWorkspace="SaveGSSWorkspace")
ws = ExtractSingleSpectrum(ws, WorkspaceIndex=0)

# Save to the users home directory
file_name = "myworkspace.ascii"
path = os.path.join(os.path.expanduser("~"), file_name)
SaveGSS(ws, path)

# Does the file exist
path = os.path.join(os.path.expanduser("~"), file_name)
print(os.path.isfile(path))

Output:

True

Example - an example using SaveGSS with additional options.

import os

ws = CreateSampleWorkspace(OutputWorkspace="SaveGSSWorkspace")
# GSAS file cannot have more than 99 entries
ws = CropWorkspace(ws, StartWorkspaceIndex=0, EndworkspaceIndex=98)

# Save out GSAS file
file_name = "myworkspace.ascii"
path = os.path.join(os.path.expanduser("~"), file_name)
SaveGSS(ws, path, SplitFiles=False, ExtendedHeader=True, UseSpectrumNumberAsBankID=True)

print(os.path.isfile(path))

Output:

True

Categories: AlgorithmIndex | Diffraction\DataHandling | DataHandling\Text

Source

C++ header: SaveGSS.h

C++ source: SaveGSS.cpp