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LoadHKL v1

Summary

Loads an ASCII .hkl file to a PeaksWorkspace.

See Also

SaveHKL

Properties

Name	Direction	Type	Default	Description
Filename	Input	string	Mandatory	Path to an hkl file to save. Allowed extensions: [‘.hkl’]
OutputWorkspace	Output	PeaksWorkspace	Mandatory	Name of the output workspace.

Description

Loads an ASCII .hkl file to a PeaksWorkspace.

HKL File Format

File has same format that works successfully in GSAS and SHELX from ISAW:

hklFile.write(‘%4d%4d%4d%8.2f%8.2f%4d%8.4f%7.4f%7d%7d%7.4f%4d%9.5f%9.4f\n’% (H, K, L, FSQ, SIGFSQ, hstnum, WL, TBAR, CURHST, SEQNUM, TRANSMISSION, DN, TWOTH, DSP))

HKL is flipped by -1 due to different q convention in ISAW vs Mantid.

FSQ = integrated intensity of peak (scaled)

SIGFSQ = sigma from integrating peak

hstnum = number of sample orientation (starting at 1)

WL = wavelength of peak

TBAR = output of absorption correction (-log(transmission)/mu)

CURHST = run number of sample

SEQNUM = peak number (unique number for each peak in file)

TRANSMISSION = output of absorption correction (exp(-mu*tbar))

DN = detector bank number

TWOTH = two-theta scattering angle

DSP = d-Spacing of peak (Angstroms)/TR

Last line must have all 0’s

Usage

Example

import os

# make a peaks workspace
LoadEmptyInstrument(InstrumentName='SXD', OutputWorkspace='sxd')
ub = np.array([[-0.00601763, 0.07397297, 0.05865706],
               [0.05373321, 0.050198, -0.05651455],
               [-0.07822144, 0.0295911, -0.04489172]])
SetUB('SXD', UB=ub)
wsPeaks = PredictPeaks('SXD', WavelengthMin=1, WavelengthMax=1.1,
                       MinDSpacing=1, MaxDSPacing=1.1)
# save and load peaks in .hkl format
SaveHKL(wsPeaks, Filename='testHKL.hkl')
wsHKL = LoadHKL('testHKL.hkl')

#remove the file we created
alg = wsHKL.getHistory().lastAlgorithm()
filePath = alg.getPropertyValue("Filename")
os.remove(filePath)

Categories: AlgorithmIndex | Crystal\DataHandling | DataHandling\Text

Source

C++ header: LoadHKL.h

C++ source: LoadHKL.cpp