identify_cages
Identifies clathrate-hydrate cages from water H-bond networks and classifies crystal structure (sI/sII/sH) with per-type cage counts and confidence. Supports TRACE or HTR ring detection methods.
Instructions
Identify clathrate-hydrate cages (5^12, 5^12 6^2, 5^12 6^4, ...) from the water H-bond network and classify the crystal structure (sI/sII/sH). Returns per-type cage counts, the structure label, and a confidence. method="TRACE" (all rings) or "HTR" (primitive rings). GROMACS .gro input.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| path | Yes | ||
| rcut | No | ||
| frame | No | ||
| theta | No | ||
| method | No | TRACE |