analyze_results
Summarize SHELXL refinement metrics from .lst and/or .res text files, returning R1, wR2, GooF, max shift/esd, atom count, and warning lines to assess structure quality and identify refinement issues.
Instructions
Summarise refinement metrics from SHELXL .lst and/or .res text.
Returns R1, wR2, GooF (S), max shift/esd, atom count and any warning lines.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| lst | No | ||
| res | No |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |