\(\renewcommand\AA{\unicode{x212B}}\)
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