SaveHKL dialog.
Table of Contents
| Name | Direction | Type | Default | Description |
|---|---|---|---|---|
| InputWorkspace | Input | PeaksWorkspace | Mandatory | An input PeaksWorkspace. |
| ScalePeaks | Input | number | 1 | Multiply FSQ and sig(FSQ) by scaleFactor |
| MinDSpacing | Input | number | 0 | Minimum d-spacing (Angstroms) |
| MinWavelength | Input | number | 0 | Minimum wavelength (Angstroms) |
| MaxWavelength | Input | number | 100 | Maximum wavelength (Angstroms) |
| AppendFile | Input | boolean | False | Append to file if true. Use same corrections as file. If false, new file (default). |
| ApplyAnvredCorrections | Input | boolean | False | Apply anvred corrections to peaks if true. If false, no corrections during save (default). |
| LinearScatteringCoef | Input | number | Optional | Linear scattering coefficient in 1/cm if not set with SetSampleMaterial |
| LinearAbsorptionCoef | Input | number | Optional | Linear absorption coefficient at 1.8 Angstroms in 1/cm if not set with SetSampleMaterial |
| Radius | Input | number | Optional | Radius of the sample in centimeters |
| PowerLambda | Input | number | 4 | Power of lamda |
| SpectraFile | Input | string | Spectrum data read from a spectrum file. Allowed extensions: [‘.dat’] | |
| Filename | Input | string | Mandatory | Path to an hkl file to save. Allowed extensions: [‘.hkl’] |
| SortBy | Input | string | Sort the histograms by bank, run number or both (default). Allowed values: [‘Bank’, ‘RunNumber’, ‘’] | |
| MinIsigI | Input | number | Optional | The minimum I/sig(I) ratio |
| WidthBorder | Input | number | Optional | Width of border of detectors |
| MinIntensity | Input | number | Optional | The minimum Intensity |
| OutputWorkspace | Output | PeaksWorkspace | Output PeaksWorkspace | |
| HKLDecimalPlaces | Input | number | Optional | Number of decimal places for fractional HKL. Default is integer HKL. |
Used 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
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')
SaveHKL(peaks, path)
print os.path.isfile(path)
Output:
True
Example - an example of running SaveHKL with sorting and filtering options.
import os
#load a peaks workspace from file
peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate')
print "Number of peaks in table %d" % peaks.rowCount()
path = os.path.join(os.path.expanduser("~"), "MyPeaks.hkl")
SaveHKL(peaks, path, MinWavelength=0.5, MaxWavelength=2,MinDSpacing=0.2, SortBy='Bank')
peaks = LoadHKL(path)
print "Number of peaks in table %d" % peaks.rowCount()
Output:
Number of peaks in table 434
Number of peaks in table 234
Categories: Algorithms | Crystal | DataHandling | Text