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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

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 algorithm is deprecated as of 2022-11-30

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 | Deprecated

Source

Python: SaveVulcanGSS.py