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SaveReflections v1

Summary

Saves single crystal reflections to a variety of formats

Properties

Name	Direction	Type	Default	Description
InputWorkspace	Input	IPeaksWorkspace	Mandatory	The name of the peaks worksapce to save
Filename	Input	string	Mandatory	File with the data from a phonon calculation.
Format	Input	string	Fullprof	The output format to export reflections to. Allowed values: [‘Fullprof’, ‘GSAS’, ‘Jana’, ‘SHELX’]
SplitFiles	Input	boolean	False	If True save separate files with only the peaks associatedwith a single modulation vector in a single file. Only applies to JANA format.
MinIntensOverSigma	Input	number	0	Will only save peaks with intensity/sigma ratio greater than e or equal to MinIntensOverSigma.
SeparateBatchNumbers	Input	boolean	False	If False all peaks from all runs will be labelled with the same batch number (in SHELX) or COD inJana/Fullprof - i.e. same scale factor will be used for all runs. If True then a different scale factor will be used for each run number in the peak table. This option does not apply to GSAS format.

Description

Save a PeaksWorkspace to a variety of different text formats. This algorithm currently provides support for exporting a PeaksWorkspace to GSAS, SHELX, Fullprof, and Jana formats.

Usage

Example - a simple example of running SaveHKL.

import os

path = os.path.join(os.path.expanduser("~"), "MyPeaks.hkl")

#load a peaks workspace from file
peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate')

SaveReflections(peaks, Filename=path)

print(os.path.isfile(path))

Output:

True

Categories: AlgorithmIndex | DataHandling\Text | Crystal\DataHandling

Source

Python: SaveReflections.py