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SaveVulcanGSS v1

SaveVulcanGSS dialog.

Summary

Save a focused EventWorkspace to GSAS file that is readable by VDRIVE

See Also

SaveGSS

Properties

Name	Direction	Type	Default	Description
InputWorkspace	Input	MatrixWorkspace	Mandatory	Focused diffraction workspace to be exported to GSAS file.
BinningTable	Input	TableWorkspace		Table workspace containing binning parameters. If not specified, then no re-binningis required
OutputWorkspace	Output	MatrixWorkspace	Mandatory	Name of rebinned matrix workspace.
GSSFilename	Input	string	Mandatory	Name of the output GSAS file. Allowed extensions: [‘.gda’]
IPTS	Input	number	Optional	IPTS number
GSSParmFileName	Input	string		GSAS parameter file name for this GSAS data file.

Description

This workflow algorithm is to export a MatrixWorkspace to a GSAS data file, which is close enough to the GSAS file generated from VULCAN’s V-drive.

V-drive uses a different bin other than Mantid does. Besides, IDL’s rebin algorithm is different from Mantid’s.

Usage

Example - Save GSAS file in V-drive style:

import os

# load data and create header
dataws = Load(Filename="focussed.nxs")
dataws.setTitle("Test")
dataws = ConvertUnits(InputWorkspace=dataws, Target="TOF", EMode="Elastic", AlignBins=False)

file_name = "testvulcan.gda"
path = os.path.join(os.path.expanduser("~"), file_name)

# create binning table
ref_bin_table = CreateEmptyTableWorkspace(OutputWorkspace='ref_bin_table')
ref_bin_table.addColumn('str', 'indexes')
ref_bin_table.addColumn('str', 'params')

ref_bin_table.addRow(['0, 2, 4', '1000, -0.001, 20000'])
ref_bin_table.addRow(['1, 3, 5', '2000, -0.002, 30000'])

gsaws = SaveVulcanGSS(InputWorkspace=dataws, BinningTable="ref_bin_table", GSSFilename=path, IPTS=1234, GSSParmFileName="mock.prm")

gfile = open(path, "r")
lines = gfile.readlines()
gfile.close()

print("[GSAS File Start]")
for i in range(15):
    print(lines[i].rstrip())
print("... ...")

Output:

[GSAS File Start]
Test
Instrument parameter file: mock.prm
#IPTS: 1234
#binned by: Mantid
#GSAS file name: testvulcan.gda
#GSAS IPARM file: mock.prm
#Pulsestart:    0
#Pulsestop:     0
#
# Total flight path 19.3695m, tth 9.14421deg, DIFC 780.587
# Data for spectrum :0
BANK 2 2997 2997 SLOG 1000.5 19987.7 0.0010000 0 FXYE
                1000.5                 520.0                 22.80
                1001.5                 516.7                 22.73
                1002.5                 515.2                 22.70
... ...

Categories: AlgorithmIndex | Workflow\Diffraction\DataHandling

Source

Python: SaveVulcanGSS.py