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SaveLauenorm dialog.
Table of Contents
| Name | Direction | Type | Default | Description |
|---|---|---|---|---|
| InputWorkspace | Input | PeaksWorkspace | Mandatory | An input PeaksWorkspace. |
| Filename | Input | string | Mandatory | Select the directory and base name for the output files. |
| 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 | Optional | Maximum wavelength (Angstroms) |
| SortFilesBy | Input | string | Bank | Sort into files by bank(default), run number or both. Allowed values: [‘Bank’, ‘RunNumber’, ‘Both Bank and 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 |
| UseDetScale | Input | boolean | False | Scale intensity and sigI by scale factor of detector if set in SetDetScale. If false, no change (default). |
| EliminateBankNumbers | Input | str list | Comma deliminated string of bank numbers to exclude for example 1,2,5 | |
| LaueScaleFormat | Input | boolean | False | New format for Lauescale |
| CrystalSystem | Input | string | TRICLINIC | The conventional cell type to use. Allowed values: [‘TRICLINIC’, ‘MONOCLINIC’, ‘ORTHORHOMBIC’, ‘TETRAGONAL’, ‘HEXAGONAL’, ‘RHOMBOHEDRAL’, ‘CUBIC’] |
| Centering | Input | string | P | The centering for the conventional cell. Allowed values: [‘P’, ‘A’, ‘B’, ‘C’, ‘I’, ‘F’, ‘R’] |
Provide input files for the program LAUENORM which is used to perform a wavelength normalisation for Laue data using symmetry equivalent reflections measured at different wavelengths.
Input_Files
Unit 21 LAUE001 Input Laue data file. This is normally a card image file with one record per reflection (unmerged, unsorted data) containing the items: h k l lambda theta intensity and sig(intensity) in format (3I5,2F10.5,2I10).
Unit 22 LAUE002
Unit 23 LAUE003
Continuing
From: http://www.ccp4.ac.uk/newsletters/newsletter36/10_laue.html
Example - a simple example of running SaveLauenorm.
import os
prefix = os.path.expanduser("~/MyPeaks")
#load a peaks workspace from file
peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate')
SaveLauenorm(InputWorkspace=peaks, Filename=prefix)
firstfile = prefix + "001"
print("File was saved: {}".format(os.path.isfile(firstfile)))
Output:
File was saved: True
Example - an example of running SaveLauenorm 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 {}".format(peaks.rowCount()))
prefix = os.path.expanduser("~/MyPeaks")
SaveLauenorm(InputWorkspace=peaks, Filename=prefix, MinWavelength=0.5, MaxWavelength=2,MinDSpacing=0.2, SortFilesBy='Bank')
finalfile = prefix + "009"
ifile = open(finalfile, 'r')
lines = ifile.readlines()
ifile.close()
print("Number of peaks in table {}".format(len(lines)))
Output:
Number of peaks in table 434
Number of peaks in table 23
Categories: AlgorithmIndex | Crystal\DataHandling | DataHandling\Text