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SaveLauenorm v1

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Summary

Save a PeaksWorkspace to a ASCII file for each detector.

Properties

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’]

Description

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

Usage

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

Source

C++ header: SaveLauenorm.h

C++ source: SaveLauenorm.cpp