6.0

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

SaveHKLCW v1

../_images/SaveHKLCW-v1_dlg.png

SaveHKLCW dialog.

Summary

Save a PeaksWorkspace to SHELX76 format required by WINGX

Properties

Name Direction Type Default Description
Workspace Input IPeaksWorkspace Mandatory PeaksWorkspace to be saved
OutputFile Input string Mandatory Output File. Allowed values: [‘hkl’, ‘int’]
Header Input boolean True If to include the header in the output
DirectionCosines Input boolean False If to include the direction cosines output

Description

Input

This algorithm will save a peaks workspace to a SHELX76 formatted file which is made to be compatible with Fullprof and WINGX. This is a simplified version compared to SaveHKL v1 and it assumes a constant wavelength. It also assume integer HKL and will round to the nearest integer value.

For output with direction cosines the format is.

h k l F^2 sigma(F^2) N IX DX IY DY IZ DZ
I4 I4 I4 F8.2 F8.2 I4 F8.5 F8.5 F8.5 F8.5 F8.5 F8.5

The corresponding format without direction cosines is.

h k l F^2 sigma(F^2) N
I4 I4 I4 F8.2 F8.2 I4

The output file contains a short header containing the default title, format string and wavelength.

Usage

Example: Output with direction cosines

# create a temporary workspace
ws = CreateSampleWorkspace()
# create the peaks workspace
peaks = CreatePeaksWorkspace(ws, NumberOfPeaks=0)
# set the UB, require for direction cosine calculation
SetUB(peaks)
# add some peaks
peaks.addPeak(peaks.createPeakHKL([1, 1, 1]))
peaks.addPeak(peaks.createPeakHKL([1, -1, 1]))

# Save the output
file_name = "Usage_Example.hkl"
path = os.path.join(os.path.expanduser("~"), file_name)
SaveHKLCW(peaks, path, DirectionCosines=True)

# Does the file exist? If it exists, print it!
if os.path.isfile(path):
    with open(path, 'r') as f:
         data = f.readlines()
    for entry in data:
        print(entry[:-1]) # leave out the last character to remove unnecessary newlines

Output: The resulting output file (Usage_Example.hkl) looks like this

Single crystal data
(3i4,2f8.2,i4,6f8.5)
0.66667  0   0
   1   1   1    0.00    0.00   1-1.00000 0.33333 0.00000-0.66667 0.00000-0.66667
   1  -1   1    0.00    0.00   1-1.00000 0.33333 0.00000 0.66667 0.00000-0.66667

Categories: AlgorithmIndex | Diffraction\DataHandling

Source

Python: SaveHKLCW.py (last modified: 2020-12-15)