fairmd.lipids.bin.evaluate_quality module

Perform comparison of experiments and simulations.

The script compares according to EXPERIMENT field inside the simulation README.yaml file. In the standard protocol, it should be run after fmdl_match_experiments.

Usage:

fmdl_evaluate_quality [--op-only | --ff-only] [ --idlist=414,536 ]

No arguments means that both OP and FF qualities are evaluated for everything.

fairmd.lipids.bin.evaluate_quality.evaluate_quality_impl(id_list: list[int] | None = None, *, do_op: bool = True, do_ff: bool = True) → None[source]
fairmd.lipids.bin.evaluate_quality.evaluate_quality()[source]