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

SaveHKLCW v1

Summary

Save a PeaksWorkspace to SHELX76 format required by WINGX

See Also

SaveHKL

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. See the docmentation for SaveHKL v1 for additional information about convetions in direction cosines.

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