Python code to run CRYSOL and generate EOM input files (SAXS analysis)

Description

This python script is used to run ATSAS CRYSOL 2.x on a set of pdb models, then generate the files needed for EOM input (Size_listXXX.txt, RanchXXX.log, and junXXX.eom). The script also has the advantage of running CRYSOL using multiple processors and to allow use of the options available in stand-alone CRYSOL. When using EOM to simulate scattering curves of a given set of pdb models, the order of harmonics is limited to 50, compared to 99 when using stand-alone CRYSOL. For highly extended models, this script may prove particularly useful.

Institutions

Categories

Licence