Make configuration keys for frame selections in `generate_representative_snapshot`

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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Make configuration keys for frame selections in `generate_representative_snapshot` #135

Open dotsdl opened 3 years ago

dotsdl commented 3 years ago

There are two cases of "magic numbers" inside fah_xchem.analysis.structures.generate_representative_snapshot, indicating which frame to use for generating the snapshot for forward and reverse cases. These should be configurable using the config file, or on the command-line.