Monte Carlo; now getting a GUI!

There have been many developments on the Monte Carlo program that I have been rather silent about. For those that forgot: this is the method that allows the determination of a particle size distribution (or rather a scatterer size distribution) from a small-angle scattering pattern if you select a shape. It is described in detail here, but the supplementary information shows the real strength of the method: it can retrieve a wide variety of realistic size distributions.

So far, I have had reports of people using it as a quick check for their protein solutions (whether it is monodisperse and what aspect ratio it might approximately have), others have used it to isolate the scattering from their objects of interest from background and agglomerates, and a host of other uses as well (including the use for fireballs as reported here). One of the main obstacles to its adoption has been the rather poor usability of the Python code as written by me. Things improved when Pawel Kwasniewski (now in Hamburg) started contributing to the task with good improvements to the documentation in particular.

Not long after the small-angle scattering conference in Sydney last year, a collaboration was also initiated with the group of Prof. Andreas Thünemann at BAM in Germany. They agreed to put a proper programmer, Ingo Bressler (also working on SASFit), on the daunting task of trying to make the code proper. Over the last year we have been putting in quite some work to get this done (I helped where I could). This has led to several remarkable improvements, not least of which is a decent user interface!

We are now at work on resolving some of the last issues and writing the documentation for the updated version. It’s now very close to completion, and I am very much looking forward to seeing what it will be used for next! Naturally, we will let you know when it really is finished, so keep checking this little niche on the web!

McSAS gui developments
McSAS user interface developments, used to fit a real scattering pattern.


Be the first to comment

Leave a Reply

Your email address will not be published.



This site uses Akismet to reduce spam. Learn how your comment data is processed.