- SAXSsimulations folder contains:
- files to simulate 3D density of sphere/ hard sphere / cylinder in the unit box
- read-in some density containing file
- function to fast fourier transform a 3D density structure with different methods
- rebinning
- comparing simulation to SasView simulation
- example of usage is in the main directory ->
creating_forms.ipynb - example how to read in a density file ->
real_density.ipynb
- ML_model folder contains machine learning models tested in the thesis (requires FrEIA):
utils.pyfile contains the class wrapper to read data, normalize it, train etc.losses.pycontains definitions of the loss functionsmonitoring.pycontains files to output loss decay informationvisualizations.pycontains methods to visualize the result of prediction- Notebooks with respective architectures and their training results
- tests contains scripts and csv files to reproduce the results section of the thesis with all the necessary plotting functions
create_data.pycreates training set with SasView- envoronment file
-
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