xrd-simulator 0.1.2

Tools for diffraction simulation of s3dxrd type experiments.

Welcome to the xrd_simulator

A package for simulating X-ray Diffraction from polycrystals.

xrd_simulator defines polycrystals as a mesh of tetrahedral single crystals and simulates diffraction as collected by a 2D discretized detector array while the sample is rocked around an arbitrary rotation axis.

xrd_simulator was originally developed with the hope to answer questions about measurement optimization in scanning x-ray diffraction experiments. However, xrd_simulator can simulate a wide range of experimental diffraction setups. The essential idea is that the sample and beam topology can be arbitrarily specified, and their interaction simulated as the sample is rocked. This means that standard “non-powder” experiments such as scanning-3dxrd and full-field 3dxrd (or HEDM if you like) can be simulated as well as more advanced measurement sequences such as helical scans for instance. It is also possible to simulate powder like scenarios using orientation density functions as input.

Installation

Anaconda installation

The preferred way to install the xrd_simulator package is via anaconda:

conda install -c conda-forge -c axiomel xrd_simulator

This is meant work across OS-systems and requires no prerequisites except, of course, that of Anaconda itself.

Note

xrd_simulator works on python versions =>3.8<3.9. Make sure your conda environment has the right python version before installation. For instance, running conda install python=3.8 before installation should ensure correct behavior.

Pip Installation

Pip installation is possible, however, external dependencies of pygalmesh must the be preinstalled on your system. Installation of these will be OS dependent and documentation can be found elsewhere.:

pip install xrd-simulator

Source installation

Naturally one may also install from the sources:

git clone https://github.com/AxelHenningsson/xrd_simulator.git
cd xrd_simulator
python setup.py install

This will then again require the pygalmesh dependencies to be resolved beforehand.