SaveVulcanGSS v1

../_images/SaveVulcanGSS-v1_dlg.png

SaveVulcanGSS dialog.

Summary

Load file generated by Fullprof.

Properties

Name Direction Type Default Description
InputWorkspace Input MatrixWorkspace Mandatory Focussed diffraction workspace to be exported to GSAS file.
BinFilename Input string Mandatory Name of a data file containing the bin boundaries in Log(TOF). Allowed extensions: [‘.dat’]
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 0 IPTS number
GSSParmFileName Input string   GSAS parameter file name for this GSAS data file.

Description

This 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

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)

gsaws = SaveVulcanGSS(InputWorkspace=dataws, BinFilename="vdrive_log_bin.dat", GSSFilename=path, IPTS=1234, GSSParmFileName="mock.prm")

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

print "[GSAS File Start]"
for i in xrange(11):
    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
BANK 2 2487 2487 SLOG 5000.0 59998.0 0.0010005 0 FXYE
      5000.0       531.6       23.06
      5005.0       530.0       23.02
... ...

Categories: Algorithms | Diffraction\DataHandling