src/extract_cross_barcode_features.py

"""Cross-barcode (PairedAttention) features via Prim-MST RTD approximation.

Port of `RTD_simplified_summ_only` from paper/drive_folder/cross_barcodes_approximation.ipynb,
generalized over the 144 (layer, head) pairs and across samples, with a batched GPU
implementation that processes all pairs of a sample in parallel.

Public API:
- ``rtd_simplified(a1, a2, q)``           — single-pair convenience wrapper.
- ``rtd_simplified_batched(A1, A2, q)``   — vectorized over P pairs at once.
- ``compute_cross_barcode_features(...)`` — runs the pipeline over a dataset.

Private:
- ``_prim_mst_sum_loop(adj)``     — original per-matrix reference (slow, single).
- ``_prim_mst_sum(adj)``          — batched implementation; accepts (n,n) or (B,n,n).
- ``_rtd_simplified_loop(a1,a2,q)`` — original notebook-faithful single-pair reference.
"""
from __future__ import annotations

from pathlib import Path
from typing import List, Tuple

import numpy as np
import torch
from tqdm import tqdm


# ---------------------------------------------------------------------------
# Reference implementations (kept for tests)
# ---------------------------------------------------------------------------

def _prim_mst_sum_loop(adj: torch.Tensor) -> torch.Tensor:
    """Reference single-matrix Prim-MST sum (loop form).

    Faithful re-implementation of paper/drive_folder/cross_barcodes_approximation.ipynb
    `prim_algo_simplified`.
    """
    n = adj.shape[0]
    infty = adj.max().item() + 10.0
    dst = torch.full((n,), infty, device=adj.device, dtype=adj.dtype)
    anc = -torch.ones(n, device=adj.device, dtype=torch.long)
    visited = torch.zeros(n, device=adj.device, dtype=torch.bool)
    s = torch.zeros((), device=adj.device, dtype=adj.dtype)
    v = 0
    for _ in range(n - 1):
        visited[v] = True
        improved = dst > adj[v]
        anc = torch.where(improved, torch.full_like(anc, v), anc)
        dst = torch.minimum(dst, adj[v])
        dst = torch.where(visited, torch.full_like(dst, infty), dst)
        v = int(torch.argmin(dst).item())
        s = s + adj[v, anc[v]]
    return s


def _rtd_simplified_loop(a1: torch.Tensor, a2: torch.Tensor, q: float = 0.9) -> torch.Tensor:
    """Reference single-pair RTD (loop form)."""
    r1 = a1 / torch.quantile(a1, q)
    r2 = a2 / torch.quantile(a2, q)
    rmin = torch.minimum(r1, r2)
    return (_prim_mst_sum_loop(r1) - _prim_mst_sum_loop(rmin)) + (
        _prim_mst_sum_loop(r2) - _prim_mst_sum_loop(rmin)
    )


# ---------------------------------------------------------------------------
# Batched implementation (production path)
# ---------------------------------------------------------------------------

def _prim_mst_sum(adj: torch.Tensor) -> torch.Tensor:
    """Sum of MST edge weights for a batch of dense weighted adjacency matrices.

    Accepts either (n, n) or (B, n, n). Equivalent to running Prim's algorithm
    independently on each matrix in the batch, but with the inner ``argmin``
    loop running once across the whole batch in a single GPU kernel per step.

    Returns:
        () if input was (n, n); (B,) if input was (B, n, n).
    """
    squeeze_out = False
    if adj.ndim == 2:
        adj = adj.unsqueeze(0)
        squeeze_out = True
    B, n, _ = adj.shape
    device, dtype = adj.device, adj.dtype
    infty = float(adj.amax().item() + 10.0)

    dst = torch.full((B, n), infty, device=device, dtype=dtype)
    anc = torch.full((B, n), -1, device=device, dtype=torch.long)
    visited = torch.zeros((B, n), device=device, dtype=torch.bool)
    s = torch.zeros(B, device=device, dtype=dtype)
    v = torch.zeros(B, device=device, dtype=torch.long)  # all start at vertex 0
    batch_idx = torch.arange(B, device=device)

    for _ in range(n - 1):
        visited[batch_idx, v] = True
        row = adj[batch_idx, v]                                   # (B, n)
        improved = dst > row                                      # (B, n)
        anc = torch.where(improved, v.unsqueeze(1).expand_as(anc), anc)
        dst = torch.minimum(dst, row)
        dst = torch.where(visited, torch.full_like(dst, infty), dst)
        v = dst.argmin(dim=1)                                     # (B,)
        s = s + adj[batch_idx, v, anc[batch_idx, v]]
    return s.squeeze(0) if squeeze_out else s


def rtd_simplified_batched(a1: torch.Tensor, a2: torch.Tensor, q: float = 0.9) -> torch.Tensor:
    """Batched sum-of-MST RTD estimator.

    Args:
        a1, a2: shape (P, n, n) — P pairs of n×n attention matrices.
    Returns:
        rtd: shape (P,) RTD scores.
    """
    P = a1.shape[0]
    a1_flat = a1.reshape(P, -1)
    a2_flat = a2.reshape(P, -1)
    q1 = torch.quantile(a1_flat, q, dim=1).view(P, 1, 1)
    q2 = torch.quantile(a2_flat, q, dim=1).view(P, 1, 1)
    r1 = a1 / q1
    r2 = a2 / q2
    rmin = torch.minimum(r1, r2)
    stacked = torch.cat([r1, r2, rmin], dim=0)                    # (3P, n, n)
    s = _prim_mst_sum(stacked).view(3, P)
    r1_sum, r2_sum, rmin_sum = s[0], s[1], s[2]
    return (r1_sum - rmin_sum) + (r2_sum - rmin_sum)


def rtd_simplified(a1: torch.Tensor, a2: torch.Tensor, q: float = 0.9) -> torch.Tensor:
    """Single-pair RTD — thin wrapper over the batched path."""
    return rtd_simplified_batched(a1.unsqueeze(0), a2.unsqueeze(0), q=q).squeeze(0)


# ---------------------------------------------------------------------------
# Pair selection strategies
# ---------------------------------------------------------------------------

def _pairs_all_144() -> List[Tuple[int, int, int, int]]:
    """144 pairs: last-layer heads (11, j) crossed with last-head layers (k, 11)."""
    pairs = []
    for j in range(12):
        for k in range(12):
            pairs.append((11, j, k, 11))
    return pairs


def _pairs_last_layer() -> List[Tuple[int, int, int, int]]:
    """Cross-barcodes **inside the last layer** — every unordered pair of heads
    (hi, hj) within layer 11, excluding the diagonal hi == hj (RTD is symmetric
    and zero on identical matrices). 12 choose 2 = 66 pairs.
    """
    return _pairs_last_n_layers(1)


def _pairs_last_n_layers(n: int) -> List[Tuple[int, int, int, int]]:
    """All unique unordered pairs among the (layer, head) attention matrices
    drawn from the last ``n`` layers — that is, layers in [12 - n, 11].

    With L=12 layers and H=12 heads, this yields ``C(n*H, 2)`` pairs:
      n=1 → 66, n=2 → 276, n=3 → 630, n=4 → 1128, n=12 → 10296.
    """
    L, H = 12, 12
    layers = list(range(L - n, L))
    attentions = [(layer, head) for layer in layers for head in range(H)]
    out = []
    for i in range(len(attentions)):
        for j in range(i + 1, len(attentions)):
            li, hi = attentions[i]
            lj, hj = attentions[j]
            out.append((li, hi, lj, hj))
    return out


def _pairs_stratified(layer_indices: List[int]) -> List[Tuple[int, int, int, int]]:
    """All unordered (layer, head) pairs among heads at the given layer indices.

    With H=12 heads per layer, len(layer_indices)=k gives C(k*H, 2) pairs.
      k=3 → 630, k=4 → 1128.
    """
    H = 12
    attentions = [(layer, head) for layer in layer_indices for head in range(H)]
    out = []
    for i in range(len(attentions)):
        for j in range(i + 1, len(attentions)):
            li, hi = attentions[i]
            lj, hj = attentions[j]
            out.append((li, hi, lj, hj))
    return out


def _resolve_pairs(strategy: str) -> List[Tuple[int, int, int, int]]:
    if strategy == "all_144":
        return _pairs_all_144()
    if strategy == "last_layer":
        return _pairs_last_n_layers(1)
    if strategy == "last_2_layers":
        return _pairs_last_n_layers(2)
    if strategy == "last_3_layers":
        return _pairs_last_n_layers(3)
    if strategy == "last_4_layers":
        return _pairs_last_n_layers(4)
    if strategy == "all_pairs":
        return _pairs_last_n_layers(12)            # all C(144, 2) = 10,296 pairs
    # Stratified depth-spanning strategies (start / middle / end)
    if strategy == "stratified_3":
        return _pairs_stratified([1, 6, 11])       # early / mid / late, 36 heads → 630 pairs
    if strategy == "stratified_4":
        return _pairs_stratified([0, 4, 8, 11])    # 48 heads → 1128 pairs
    if strategy == "stratified_6":
        return _pairs_stratified([0, 2, 5, 7, 9, 11])  # 72 heads → 2556 pairs
    # Paper's i–k–j strategy (Kostenok et al. §III.A): for fixed pivot layer k,
    # pair (A_{i,k}, A_{k,j}) — i.e. heads at layer-i ↔ heads at layer-j with
    # head index = k or j respectively. We interpret this as "fix pivot
    # layer k, pair layer-i head k vs layer-j head h_pivot for every (i, j) in
    # the layer grid". The paper's tensor shape (12,12,144) suggests
    # 12 × 12 = 144 unique (i, j) ordered pairs per pivot k.
    if strategy == "paper_ikj_k11":
        return _pairs_paper_ikj(k_layers=[11])     # 144 ordered pairs → 78 unordered
    if strategy == "paper_ikj_k6":
        return _pairs_paper_ikj(k_layers=[6])
    if strategy == "paper_ikj_multi":
        return _pairs_paper_ikj(k_layers=[3, 6, 9, 11])  # 4 pivots → ~300 unique pairs
    raise ValueError(f"unknown pairs_strategy: {strategy}")


def _pairs_paper_ikj(k_layers: List[int]) -> List[Tuple[int, int, int, int]]:
    """Paper's i-k-j cross-barcode pairing: for each pivot layer k and each
    layer pair (i, j), generate (layer_i head_k, layer_j head_k).
    All 12 × 12 ordered (i, j) for a fixed k → 144 directed pairs. We keep
    only unordered (i < j) for symmetry → 78 per pivot. Multi-pivot stacks.
    """
    L = 12
    seen = set()
    out = []
    for k in k_layers:
        for i in range(L):
            for j in range(L):
                if i == j:
                    continue
                # treat k as the shared head index for both matrices
                a, b = (i, k), (j, k)
                if (a, b) in seen or (b, a) in seen:
                    continue
                seen.add((a, b))
                out.append((i, k, j, k))
    return out


# ---------------------------------------------------------------------------
# Driver
# ---------------------------------------------------------------------------

def compute_cross_barcode_features(
    attn_dir: Path,
    indices: List[int],
    *,
    device: torch.device,
    pairs_strategy: str = "last_layer",
    quantile: float = 0.9,
) -> Tuple[np.ndarray, List[str]]:
    pairs = _resolve_pairs(pairs_strategy)
    feature_names = [f"cb_L{li}H{hi}_L{lj}H{hj}" for li, hi, lj, hj in pairs]
    P = len(pairs)
    pairs_t = torch.tensor(pairs, device=device, dtype=torch.long)
    li, hi, lj, hj = pairs_t[:, 0], pairs_t[:, 1], pairs_t[:, 2], pairs_t[:, 3]

    out = np.zeros((len(indices), P), dtype=np.float32)
    for n, idx in enumerate(tqdm(indices, desc="cross-barcode")):
        path = attn_dir / f"{idx:06d}.npz"
        with np.load(path) as data:
            attn = data["attn"].astype(np.float32)                # (L, H, T, T)
        attn_t = torch.from_numpy(attn).to(device)
        A1 = attn_t[li, hi]                                       # (P, T, T)
        A2 = attn_t[lj, hj]                                       # (P, T, T)
        out[n] = rtd_simplified_batched(A1, A2, q=quantile).detach().cpu().numpy()
    return out, feature_names