PolyXSim

PolyXSim allows you to simulate multigrain crystallography diffraction patterns.

From the original manual, PolyXSim is a program which simulates 3DXRD diffraction patterns of polycrystalline (multiphase) materials for the “far-field” case, as it is called in 3DXRD community, e.g. with the detector far away from the sample (i.e. at 400 mm for instance). For high pressure diamond anvil cell experiments, it is the standard case.

The potential use include

• Training at handling multigrain crystallography data,
• Simulating 3DXRD diffraction patterns for debugging of indexing, overlap and integration routines
• Simulating patterns for a specific material to estimate the degree of spot overlap, and thereby feasibility, before an actual experiment is performed. This implies some statistics on the images – to be handled by a separate module.

The new page for PolyXSim source code is within the FABLE-3DXRD project at github. There is an old source code at the old fable website at sourceforge.

The original manual is available at this page https://sourceforge.net/p/fable/wiki/PolyXSim/.

The software is free but with a copyright to Henning Osholm Sørensen, Risø National Laboratory, DK-4000 Roskilde, Denmark

The first step is to create an input file (ASCII-file with .inp ending)

The format of the file should look like the following:

For running the simulation, navigate to the folder where the input file is saved and type to the Konsole

  PolyXSim.py -i 'inputfile'.inp

You will find an extensive example of how to use PolyXSim in this section: Creation of a synthetic dataset