SPONGE

Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files

USAGE

Command-line single simulation

The command-line is the recommended interface for using the SPONGE, as it will correctly exploit multiple threads. There are several command-line options, for example:

''' !python /Users/brian/Code/sponge/main.py
-D /Users/brian/Code/sponge/
--filename "test/models/cubes/CubeL2.stl"
-O "testDir/test.out"
-n 4 -N 400 -q 0.005 -Q 5 -R 25 -P 2000 -M 2 -S 0.02 '''

This runs the main code, and starts from the working directory /Users/brian/Code/sponge/. The input STL file resides in the subdirectory (from the working directory) of tests/models/cubes/CubeL2.stl, a cube with a side of two nm. The result will be stored in the output file as three-column ascii, alongside a NeXus/HDF5 file with the simulation details. This will run on four cores, calculates 400 points in Q-space, ranging from 0.005 to 5 1/nm. It will calculate 25 independent repetitions, with 2000 points inside the object surface. The object will be scaled with scaling factors determined by a Gaussian distributino with mean mu=2 and sigma=0.02.

multiple simulations defined by an excel-sheet of parameters

[description will be added later]

run from a Jupyter notebook

Note: when run from inside a Jupyter notebook, this will run on a single core only! [description will be added later]