"""Check an index against the contract. Run this on a new dataset FIRST. python -m cryoem_au_data.validate Every check corresponds to a failure we have actually hit. The ones marked FATAL break training silently rather than loudly, which is why they are checks and not comments. """ from __future__ import annotations import sys from pathlib import Path import numpy as np import pandas as pd from .load import TABLES, load_index, compute_utility from .schema import ( GEOMETRY_REQUIRED, HOLES_REQUIRED, HOLE_UID_RE, LABEL_REQUIRED, OPERATOR_ONLY, SQUARE_UID_RE, STATUSES, STATUS_OK, TARGET_REQUIRED, session_of, ) class Report: def __init__(self) -> None: self.fatal: list[str] = [] self.warn: list[str] = [] self.info: list[str] = [] def check(self, ok: bool, message: str, fatal: bool = True) -> bool: if ok: self.info.append(f"ok {message}") elif fatal: self.fatal.append(f"FATAL {message}") else: self.warn.append(f"warn {message}") return ok def show(self) -> int: for line in self.info: print(line) for line in self.warn: print(line) for line in self.fatal: print(line) print() if self.fatal: print(f"{len(self.fatal)} FATAL problem(s): the agents will not train correctly.") return 1 if self.warn: print(f"passed with {len(self.warn)} warning(s).") return 0 print("passed.") return 0 def validate(index_dir) -> int: root = Path(index_dir) r = Report() tables = load_index(root) targets, holes = tables["target_locations"], tables["holes"] geometry, labels = tables["square_geometry"], tables["labels_v4_outcomes"] for name, frame, required in ( ("target_locations", targets, TARGET_REQUIRED), ("holes", holes, HOLES_REQUIRED), ("square_geometry", geometry, GEOMETRY_REQUIRED), ("labels_v4_outcomes", labels, LABEL_REQUIRED), ): missing = [c for c in required if c not in frame.columns] r.check(not missing, f"{name}: required columns present" + (f" (missing {missing})" if missing else "")) # --- UID grammar: the silent-failure class ------------------------------- bad = [u for u in targets["hole_uid"].astype(str)[:5000] if not HOLE_UID_RE.match(u)] r.check(not bad, "hole_uid matches session::square::hole:" + (f" (e.g. {bad[0]!r})" if bad else "")) bad_sq = [u for u in geometry["square_uid"].astype(str)[:5000] if not SQUARE_UID_RE.match(u)] r.check(not bad_sq, "square_uid matches session::square:" + (f" (e.g. {bad_sq[0]!r})" if bad_sq else "")) sessions = sorted({session_of(u) for u in targets["hole_uid"].astype(str)}) r.check(len(sessions) >= 1, f"sessions found: {len(sessions)}") # --- joins --------------------------------------------------------------- r.check(labels["sample_id"].is_unique, "sample_id is unique in labels") orphan = set(labels["hole_uid"]) - set(targets["hole_uid"]) r.check(not orphan, f"every labelled hole_uid appears in target_locations" + (f" ({len(orphan)} orphans)" if orphan else "")) orphan_sq = set(targets["square_uid"]) - set(geometry["square_uid"]) r.check(not orphan_sq, f"every square_uid has geometry" + (f" ({len(orphan_sq)} missing)" if orphan_sq else ""), fatal=False) # --- candidates vs acquired --------------------------------------------- ratio = len(targets) / max(len(holes), 1) r.check(len(targets) > len(holes), f"target_locations holds ALL candidates, not just acquired " f"({len(targets):,} candidates / {len(holes):,} acquired = {ratio:.1f}x)") # --- leakage ------------------------------------------------------------- leaked = OPERATOR_ONLY & set(targets.columns) r.check(not leaked, f"no operator-derived feature columns" + (f" ({sorted(leaked)})" if leaked else ""), fatal=False) # --- labels -------------------------------------------------------------- unknown = set(labels["status"].astype(str)) - set(STATUSES) r.check(not unknown, f"status vocabulary is {STATUSES}" + (f" (saw {sorted(unknown)})" if unknown else "")) n_ok = int((labels["status"] == STATUS_OK).sum()) r.check(n_ok > 0, f"{n_ok:,} acquisitions usable for training " f"({100*n_ok/max(len(labels),1):.0f}%)") # Replay order. Missing timestamps fall back to a sample_id sort, which is # alphabetical rather than chronological — usable but not the real order. # Three of our four reference sessions have none; please do better than we did. ts = pd.to_datetime(labels["timestamp"], errors="coerce") per_session_ts = ( labels.assign(_s=[session_of(u) for u in labels["hole_uid"].astype(str)], _t=ts.notna()) .groupby("_s")["_t"].mean()) bare = sorted(per_session_ts[per_session_ts < 0.5].index) r.check(not bare, "every session has timestamps (replay order is chronological)" + (f" — missing for {[b.replace('session:','') for b in bare]}" if bare else ""), fatal=False) r.check(ts.notna().any() and ts.nunique() > 1, "timestamps vary where present (not a constant placeholder)", fatal=False) per_hole = labels.groupby("hole_uid").size() r.check((per_hole > 1).any(), f"some holes have repeated acquisitions (max {int(per_hole.max())}) " "— needed for within-hole variance", fatal=False) # --- utility reproduces -------------------------------------------------- recomputed = compute_utility(labels) diff = np.abs(recomputed - labels["utility"].to_numpy(float)) err = float(np.nanmax(diff)) if np.isfinite(diff).any() else float("inf") r.check(np.isfinite(diff).all() and err < 1e-6, f"utility column matches the documented formula (max err {err:.2e})") ok_rows = labels[labels["status"] == STATUS_OK] if len(ok_rows) > 10: res = ok_rows["ctf_res_adj"].to_numpy(float) ice = ok_rows["ice_ring"].to_numpy(float) gate = 1.0 / (1.0 + np.exp(-(6.0 - res) / 1.5)) r.check(0.02 < gate.std() < 0.6, f"CTF gate has dynamic range (std {gate.std():.3f}) — if ~0 the " "6 A target is off the end of this dataset and needs re-tuning", fatal=False) r.check(np.isfinite(ice).any() and (ice > 1.5).mean() < 0.95, f"ice threshold 1.5 is not penalising everything " f"({100*(ice > 1.5).mean():.0f}% above) — re-tune if it is", fatal=False) util = ok_rows["utility"].to_numpy(float) r.check(util.std() > 0, f"utility varies (mean {util.mean():.1f}, sd {util.std():.1f})") print(f"index: {root}") print(f" {len(targets):,} candidate holes · {len(holes):,} acquired · " f"{len(labels):,} acquisitions · {len(geometry):,} squares") print(f" sessions: {', '.join(s.replace('session:', '') for s in sessions)}\n") return r.show() def main(argv: list[str] | None = None) -> int: args = sys.argv[1:] if argv is None else argv if not args: print(__doc__) return 2 return validate(args[0]) if __name__ == "__main__": raise SystemExit(main())