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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.

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