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SaveVulcanGSS v1

../_images/SaveVulcanGSS-v1_dlg.png

SaveVulcanGSS dialog.

Summary

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

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 (last modified: 2020-03-27)