cage_occupancy
Assign guest molecules to detected clathrate cages and compute occupancy for each cage.
Instructions
Compute clathrate cage occupancy: assign guest molecules to detected cages (one per cage).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| box | No | Periodic box in nm (3/6/9 values); else from get_symmetry. | |
| selection | No | Selection of the water system. | all |
| object_name | No | Object whose box to use. | |
| guest_selection | No | Selection containing guests (CO2/CH4). Defaults to `selection`. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||