calulating the pair distance distribution function, p(r), and the scattering intensity, I(q), from user-defined shapes
the program is strongly inspired by McSim (written by Steen Hansen, see citation below), but completely rewritten by Andreas Haahr Larsen
via the web GUI: https://somo.chem.utk.edu/shape2sas/
GUI
python wrapper.
takes input from GUI, send to functions and return output to GUI.
the engine.
contains a functions that, e.g.:
- generates points from user input
- calculates p(r)
- calculates I(q)
- plot results
- make 3D and 2D representations of generated structures
all other files are:
- genapp-specific (related to the GUI) and should not be altered
- old versions of the above
Andreas H. Larsen, Emre Brookes, Martin C. Pedersen and Jacob J.K. Kirkensgaard (2023)
Journal of Applied Crystallography 56, 1287-1294
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
https://doi.org/10.1107/S1600576723005848
Andreas Haahr Larsen
andreas.larsen(at)sund.ku.dk