LoadHKL v1

../_images/LoadHKL-v1_dlg.png

LoadHKL dialog.

Summary

Loads an ASCII .hkl file to a PeaksWorkspace.

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

wsPeaks = LoadIsawPeaks('TOPAZ_3007.peaks')
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++ source: LoadHKL.cpp (last modified: 2019-07-17)

C++ header: LoadHKL.h (last modified: 2018-10-05)