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26 changes: 16 additions & 10 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -228,16 +228,22 @@ rfoldsearch attach-calibration --db target_nr80.pt \
--output target_calibrated.pt
```

Fitting audits high-scoring background hits with US-align and can take a
while. An interrupted fit resumes from `--workdir`, and precomputed scores or
TM-scores can be supplied to skip those steps (see `--help`).

By default, background hits are audited up to an uncorrected E-value of 100.
Above the highest audited value, reported E-values are extrapolated along a
power law and capped at the number of clusters in the database. The parameter
file records the highest E-value that the audit supports directly; if a
database needs reliable E-values beyond it, refit with a larger
`--audit-ceiling`.
Fitting audits high-scoring cluster leaders with US-align. When a leader
needs auditing, eligible unaudited members of the same cluster within the
current `E0` ceiling are checked together. Structurally related members
are excluded, cluster leaders are recomputed, and the model is refitted
until no qualifying unaudited leaders remain. This reduces repeated fitting
for large clusters. An interrupted fit reuses cached audits from `--workdir`,
and precomputed scores or TM-scores can be supplied (see `--help`).

By default, structural auditing and empirical-map fitting both use an
uncorrected E-value (`E0`) ceiling of 100. Set `--audit-ceiling` to change
both; the parameter file records the actual ceiling in
`audit_raw_evalue_ceiling` and `validation_status` (for example,
`audited-e0-le-400`). Above the largest empirical-map knot, reported E-values
follow an endpoint-anchored power law capped at the number of database
clusters. These are extrapolations, not independently validated estimates;
refit with a larger ceiling to extend the observed calibration range.

### Python API

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