Dear All,
Welcome to our collaborative project! I've started a list of programs for diffuse scattering analysis and reciprocal space reconstruction, but it is far from complete.
Please add any programs you know of to the table. If you know of other colleagues who should be involved, please share this page with them, or add their names to the author column.
Thank you for your help.
Best, Arkadiy
| Author | contact, or link | Orientation matrix from | Features | |
|---|---|---|---|---|
| Meerkat1 | Arkadiy Simonov | github | xds | reconstruction |
| Meerkat2 | Arkadiy Simonov | github | xds | reconstruction,averaging, punch and fill |
| Project | Alexei Bosak | CrysAlis | reconstruction,averaging | |
| ??? | Karl Omer Rimon Juul | kjuul@chem.au.dk | ||
| DS3D | Nan Zhang, Zheyi An | nzhang1@xjtu.edu.cn | CrysAlis | a bunch of self-built scripts: reconstruction, averaging, punch and fill |
| PETS2 | internal | |||
| CrysAlis | Mathias Meyer, Rigaku | Mathias.Meyer@rigaku.com | internal | |
| ??? | John Write | internal | ||
| XCAVATE | ||||
| Mantid | Several (https://github.com/orgs/mantidproject/people) | https://github.com/mantidproject | (determined and used in earlier steps) | Data visualization and processing (punch&fill, KAREN, deltaPDF extraction, custom scriptable functions) |
| Lunus | github.com/lanl/lunus | mewall@lanl.gov | ||
| EVAL15 | www.crystal.chem.uu.nl/distr/eval | l.m.j.kroon-batenburg@uu.nl | ||
| diffuse | github.com/apeckl2/diffuse | apeck@stanford.edu | ||
| dspack | github.com/zhenwork/dspack | zhensu@stanford.edu | ||
| mdx-lib | github.com/ando-lab/mdx-lib | spm82@cornell.edu | ||
| mdx2 | github.com/ando-lab/mdx2 | |||
| Steve Meisburger | spm82@cornell.edu | |||
| https://spmeisburger.github.io/ | Dials2 | reconstruction,averaging, merging, corrections, bragg peak removal | ||
| DIALS(dials.rs_mapper) | github.com/dials/dials | dials-support@lists.sourceforge.net | ||
| KAREN | James Weng | jmsweng@gmail.com | punch and fill | |
| ??? | Matthias Gutmann | |||
| MAX3D | Jim Britten McMaster University | |||
| NXRefine | https://nexpy.github.io/nxrefine/ | rosborn@anl.gov | internal | everything [2] |
| IntensityGrid3D | https://github.com/sgorfman/IntensityGrid3D | |||
| http://arxiv.org/abs/2509.17605 | ||||
| see appendices A and B | ||||
| Semën Gorfman & Igor Levin | Semën Gorfman gorfman@tauex.tau.ac.il | |||
| Igor Levin | ||||
| igor.levin@nist.gov | internal | +compton correction to be released | ||
| 3DReconPythonProg.py | Ella Schmidt | |||
Part of the list is copied from:
[1] Processing macromolecular diffuse scattering data
[2] Email from Ray Osborn:
We have a Python package called NXRefine (https://nexpy.github.io/nxrefine/) for doing the complete data reduction such as loading the data, finding Bragg peaks, refining the orientation matrix, transforming the (HKL), doing the punch-and-fill and transforming to 3D-ΔPDF. There are a couple of holes in the documentation, and we are in the process of writing this up, but please do include it in your list.