/GenApp-Shape2SAS

Primary LanguagePython

GenApp-Shape2SAS

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

How to run the program

via the web GUI: https://somo.chem.utk.edu/shape2sas/

Files

modules/shape2sas.json

GUI

bin/shape2sas.py

python wrapper.
takes input from GUI, send to functions and return output to GUI.

bin/helpfunctions.py

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

other files

all other files are:

  • genapp-specific (related to the GUI) and should not be altered
  • old versions of the above

Cite

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

Contact

Andreas Haahr Larsen
andreas.larsen(at)sund.ku.dk