giant/analysis/compare_ode_steps_energy_conservation.py

"""Compare energy-conservation PoC at 10 vs 20 ODE steps.

Runs the same event-level energy-budget analysis as
`analysis/export_energy_conservation_poc.py` on both predict outputs and prints a
side-by-side table. Also regenerates the two incident-energy comparison plots for
the 20-step run (prefix `giant-energy-conservation-poc-ode20-`).
"""

from pathlib import Path

import matplotlib.pyplot as plt
import numpy as np
import polars as pl

from giant.analysis import _edep_pl, _hist_edges

FILES = {
    "10-step (baseline)": "/home/lars/Programming/giant/9879e806-5e88-4b06-b1fa-0e61de9cda6f.parquet",
    "20-step": "/home/lars/Programming/giant/0e236919-65ae-4b9b-9957-d31a8211aca4.parquet",
}
OUT = Path("/home/lars/knowledge-base/meta/attachments")
PREFIX20 = "giant-energy-conservation-poc-ode20"


def per_event(file: str) -> dict:
    pe = (
        pl.scan_parquet(file)
        .group_by("event_id")
        .agg(
            pl.col("pre_E").max().alias("primary_E"),
            _edep_pl("true").sum().alias("real_total_edep"),
            _edep_pl("pred").sum().alias("gen_total_edep"),
        )
        .collect(engine="streaming")
    )
    primary_E = pe["primary_E"].to_numpy()
    assert np.unique(primary_E).size == 1, "expected a single fixed incident energy"
    E0 = float(primary_E[0])
    real = pe["real_total_edep"].to_numpy()
    gen = pe["gen_total_edep"].to_numpy()
    n_steps = (
        pl.scan_parquet(file).select(pl.len()).collect(engine="streaming").item()
    )
    return {
        "E0": E0,
        "n_events": pe.height,
        "n_rows": n_steps,
        "real": real,
        "gen": gen,
    }


results = {name: per_event(f) for name, f in FILES.items()}


def fmt_row(label, fn):
    cells = "  ".join(f"{fn(r):>14}" for r in results.values())
    print(f"{label:<32}{cells}")


print("=" * 80)
header = "  ".join(f"{name:>14}" for name in results)
print(f"{'metric':<32}{header}")
print("-" * 80)
fmt_row("n_events", lambda r: r["n_events"])
fmt_row("n_rows (steps)", lambda r: r["n_rows"])
fmt_row("E0 [MeV]", lambda r: f"{r['E0']:.1f}")
print("-- REAL --")
fmt_row("real mean [MeV]", lambda r: f"{r['real'].mean():.3f}")
fmt_row("real std [MeV]", lambda r: f"{r['real'].std():.3f}")
fmt_row("real sigma/mu", lambda r: f"{r['real'].std() / r['real'].mean():.4f}")
print("-- GENERATED --")
fmt_row("gen mean [MeV]", lambda r: f"{r['gen'].mean():.3f}")
fmt_row("gen std [MeV]", lambda r: f"{r['gen'].std():.3f}")
fmt_row("gen sigma/mu", lambda r: f"{r['gen'].std() / r['gen'].mean():.4f}")
fmt_row("gen max [MeV]", lambda r: f"{r['gen'].max():.3f}")
fmt_row("gen mean/E0", lambda r: f"{r['gen'].mean() / r['E0']:.4f}")
fmt_row("gen max/E0", lambda r: f"{r['gen'].max() / r['E0']:.4f}")
fmt_row("gen p99/E0", lambda r: f"{np.quantile(r['gen'], 0.99) / r['E0']:.4f}")
fmt_row("frac events gen>E0", lambda r: f"{np.mean(r['gen'] > r['E0']):.4f}")
disp_ratio = lambda r: (r["gen"].std() / r["gen"].mean()) / (
    r["real"].std() / r["real"].mean()
)
fmt_row("dispersion ratio gen/real", lambda r: f"{disp_ratio(r):.2f}x")
print("=" * 80)

# --- plots for the 20-step run (mirror the baseline export) ---
r = results["20-step"]
E0, real_tot, gen_tot = r["E0"], r["real"], r["gen"]

fig, ax = plt.subplots(figsize=(6, 4))
edges = _hist_edges(real_tot, gen_tot, bins=50).tolist()
ax.hist(
    real_tot, bins=edges, density=True, histtype="step",
    label=f"real (σ/μ={real_tot.std() / real_tot.mean():.3f})",
)
ax.hist(
    gen_tot, bins=edges, density=True, histtype="step",
    label=f"generated (σ/μ={gen_tot.std() / gen_tot.mean():.3f}, "
    f"{np.mean(gen_tot > E0):.1%} > E0)",
)
ax.axvline(E0, color="k", linestyle="--", linewidth=1, label=f"incident energy E0={E0:.0f} MeV")
ax.set_yscale("log")
ax.set_xlabel("total deposited energy per event [MeV]")
ax.set_title("20 ODE steps")
ax.legend(fontsize=8)
fig.tight_layout()
fig.savefig(OUT / f"{PREFIX20}-event-total-energy-vs-E0.png", dpi=150, bbox_inches="tight")

fig, ax = plt.subplots(figsize=(6, 4))
ratio_real = real_tot / E0
ratio_gen = gen_tot / E0
edges = _hist_edges(ratio_real, ratio_gen, bins=60).tolist()
ax.hist(ratio_real, bins=edges, density=True, histtype="step", label="real")
ax.hist(ratio_gen, bins=edges, density=True, histtype="step", label="generated")
ax.axvline(1.0, color="k", linestyle="--", linewidth=1, label="conservation limit (=1)")
ax.set_yscale("log")
ax.set_xlabel("total deposited energy / incident energy, per event")
ax.set_title("20 ODE steps")
ax.legend(fontsize=8)
fig.tight_layout()
fig.savefig(OUT / f"{PREFIX20}-event-energy-ratio.png", dpi=150, bbox_inches="tight")

# --- overlay: generated total-edep, 10 vs 20 steps, against real+E0 ---
fig, ax = plt.subplots(figsize=(6, 4))
all_arrays = [results["10-step (baseline)"]["real"]] + [
    r2["gen"] for r2 in results.values()
]
edges = _hist_edges(*all_arrays, bins=60).tolist()
ax.hist(
    results["20-step"]["real"], bins=edges, density=True, histtype="step",
    color="k", label="real",
)
for name, r2 in results.items():
    ax.hist(
        r2["gen"], bins=edges, density=True, histtype="step",
        label=f"gen {name} ({np.mean(r2['gen'] > r2['E0']):.1%} > E0)",
    )
ax.axvline(E0, color="gray", linestyle="--", linewidth=1, label=f"E0={E0:.0f} MeV")
ax.set_yscale("log")
ax.set_xlabel("total deposited energy per event [MeV]")
ax.set_title("Generated event energy: 10 vs 20 ODE steps")
ax.legend(fontsize=8)
fig.tight_layout()
fig.savefig(OUT / f"{PREFIX20}-compare-event-total-energy.png", dpi=150, bbox_inches="tight")

print("DONE")