Here's a summary of the most popular software developed, used, and distributed by the CFEL Controlled Molecule Imaging group. Some old, unmaintained software is summarized here.

Further public software packages are available on GitHub.


Richmol - Python-based simulations of ro-vibrational molecular dynamics

Richmol is a library for quantum-mechanical modelling of molecule-field interactions at the level of rotational and ro-vibrational molecular dynamics. It is variational in its approach and is capable of giving quantitative predictions and meet the demands of cutting-edge experiments.

Examples of applications include dynamical chirality, chirality detection and separation, laser-induced alignment and coherent control, hyperfine effects, spectroscopy of forbidden transitions.The code and approach are documented in (TBA). Current program versions are available at GitHub and documentation is available at RTD.

CMI Stark effect calculation program

The CMIstark software package provides a library and enduser scripts to calculate, print, and plot the Stark energies of linear, symmetric, and asymmetric top molecules in DC electric fields. It utilizes the symmetry of the problem to minimize computation time, and most importantly, to provide correct adiabatic labels for all quantum states (e.g., high rotational energies and strong fields).

The original program and code is documented in Comp. Phys. Comm. (2013), DOI: 10.1016/j.cpc.2013.09.001 and the code published then is available at Current program versions are available at GitHub and documentation is available at ReadTheDocs.

PymePix – a controls and data-acquisition framework for Timepix3

PymePix is a Python library that provides control and acquisition for the Timepix3-SPIDR hardware. The rich set of data-structures and intuitive routines reduces time and coding effort to quickly configure, acquire, and visualize data from Timepix3. The highly extensible high-performance data-pipeline allows for alteration of the Timepix3 datastream into a form that is convinient for the user. This library is intended to be easily inserted into a standard scientific software stack as well as to allow for more direct interaction of Timepix3 with interactive flavors of Python. Included with the library are two example programs using PymePix: <tt>pymepix-acq</tt> is a command line control and acquisition program that can capture UDP packets and decode them into pixels and triggers. The second is pymepixviewer, an online control and data-acquisition program for general use, but with features geared toward mass-spectroscopy and ion imaging.

The original version was published in Journal of Instrumentation, see reference below. The current code is available at github and documentation is available at readthedocs. There's also a rudimentary GUI available in the originally published code as PymePix-viewer on GitHub, although we are integrating the code into a larger CMIdaq software package for in-house use.

CMI fly: simple trajectory calculation through the electric deflector

CMIfly provides rudimentary scripts to calculate trajectories of molecules through inhomogeneous electric fields. This is a strongly simplified version of libcoldmol; more complex scenarios are implemented in CMInject (to be published). The current script is an extension of the version provided with our review article: