Runnable scripts demonstrating the main workflows. Each defines a main()
function and is smoke-tested in openfit/tests/test_examples.py.
| Script | What it shows | Requires |
|---|---|---|
01_fit_synthetic.py |
Fit particles into a synthetic density by following the correlation gradient | core only |
02_fit_from_mrc.py |
Save/load a density map and fit into it | openfit[io] (mrcfile) |
03_pdb_to_density.py |
Build a density map from a PDB structure via MolScene | openfit[pdb] (molscene) |
04_openmm_integration.py |
Drive an OpenMM simulation toward a target map | openfit[openmm] |
Run any example directly, e.g.:
python examples/01_fit_synthetic.py