ShowPossibleCells v1

../_images/ShowPossibleCells-v1_dlg.png

ShowPossibleCells dialog.

Summary

Show conventional cells corresponding to the UB stored with the sample for this peaks works space.

Properties

Name Direction Type Default Description
PeaksWorkspace InOut PeaksWorkspace Mandatory Input Peaks Workspace
MaxScalarError Input number 0.2 Max Scalar Error (0.2)
BestOnly Input boolean True Show at most one for each Bravais Lattice
NumberOfCells Output number   Gets set with the number of possible cells.
AllowPermutations Input boolean True Allow permutations of conventional cells

Description

Given a PeaksWorkspace with a UB matrix corresponding to a Niggli reduced cell, this algorithm will display a list of possible conventional cells. The max scalar error property sets a limit on the maximum allowed error in the cell scalars, to restrict the list to possible cells that are a good match for the current reduced cell. The list can also be forced to contain only the best fitting conventional cell for each Bravais lattice type, by setting the best only property to true.

This algorithm is based on the paper: Alan D. Mighell, Lattice Symmetry and Identification—The Fundamental Role of Reduced Cells in Materials Characterization. Journal of research of the National Institute of Standards and Technology 106.6 (2001): 983, available from: nvlpubs.

Usage

Example:

ws = LoadIsawPeaks("TOPAZ_3007.peaks")
FindUBUsingFFT(ws,MinD=8.0,MaxD=13.0)
ShowPossibleCells(PeaksWorkspace=ws)
alg = ws.getHistory().lastAlgorithm()
print("Num Cells :  {}".format(alg.getPropertyValue("NumberOfCells")))

Output:

Num Cells :  2

Categories: AlgorithmIndex | Crystal\Cell

Source

C++ source: ShowPossibleCells.cpp (last modified: 2019-06-05)

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