diff --git a/.gitignore b/.gitignore
index f076c58..3a9297e 100644
--- a/.gitignore
+++ b/.gitignore
@@ -224,3 +224,9 @@ __marimo__/
# Benchmarking data and results
benchmarking/data/
benchmarking/results/
+
+# Verification output
+verification/tmp__NOBACKUP__/
+
+# Experiment results
+experiments/*/results/
diff --git a/README.md b/README.md
index f04677d..da9ad37 100644
--- a/README.md
+++ b/README.md
@@ -25,7 +25,9 @@ submodule, so clone with `--recurse-submodules` or run
module `_tsls`). It is based on the tsinfer engine:
- It copies from every node in the tree at a given position (any node
- with a parent or a child); isolated nodes cannot be copied.
+ with a parent or a child); isolated nodes cannot be copied. Copying a
+ node from one site to the next without a recombination requires it to
+ be in the tree over the whole interval between them.
- It supports arbitrary topologies (multiple roots, no special root node).
- It provides the Viterbi algorithm (`AncestorMatcher.find_path`, with
the same interface as tsinfer-hmm) and the forward and backward
@@ -39,7 +41,8 @@ Paths match tsinfer-hmm except for ties. To match tsinfer's convention
that its ultimate root node 0 is never copied, remove node 0's edges
before building the `MatcherIndexes`; sc2ts ARGs already have an
isolated node 0. The `benchmarking/` directory compares the engines on
-the sc2ts ARG.
+the sc2ts ARG, and `verification/` runs statistical validations of tsls on
+simulated ARGs (plots, not pass/fail tests).
The git history records exactly what was copied from where. Each
directory was first added verbatim, then changed in separate commits to
diff --git a/experiments/thresholding/README.md b/experiments/thresholding/README.md
new file mode 100644
index 0000000..2c41db1
--- /dev/null
+++ b/experiments/thresholding/README.md
@@ -0,0 +1,144 @@
+# Thresholding experiments
+
+`thresholding.py` measures how well different ways of limiting the number of
+stored likelihood values work in the tsls engine. It also measures what each
+one costs on the tasks from `verification/`.
+
+```
+uv sync
+uv run python thresholding.py --quick -t 4 # about 2 minutes
+uv run python thresholding.py -t 4 # full grid; about an hour
+uv run python thresholding.py --analyse-only # redo plots and summary
+```
+
+Results, plots and `summary.md` are written to `results/`, which is not
+tracked by git. The sc2ts scenario needs the sub-ARGs and queries from
+`benchmarking/data`; if they are missing, the scenario is skipped.
+
+## Methods
+
+Every method is applied after the values are normalised at each site:
+by the maximum for Viterbi, and by the sum for forward/backward. A "pruned"
+node is given the value `likelihood_threshold`, which by default is the
+smallest positive double. It then merges into its parent, and can only be
+reached again by recombination.
+
+- **`floor`** is the existing `likelihood_threshold`: any value below `t` is
+ set to `t`.
+- **`relative`** prunes nodes with a value below `f` times the maximum. Use
+ `pruning=("relative", f)` (experimental option).
+- **`top_n`** prunes all but the `n` nodes with the largest values. Nodes tied
+ with the n-th value are kept. Use `pruning=("top_n", n)` (experimental option).
+- **`lossless_floor`** is `floor` at `t* = (ρ/n) / (1 − ρ + ρ/n)`. In Viterbi,
+ any node below `t*` loses to recombination at the next site, so this floor
+ changes no Viterbi likelihoods. With `weight_by_n=False`, as sc2ts uses,
+ `t* = ρ`.
+
+`AncestorMatcher(count_distinct=True)` also records the mean number of
+**distinct** values per site in Viterbi (`mean_num_distinct_values`). This
+is compared with the number of stored nodes (`mean_traceback_size`).
+
+## Scenarios
+
+- **threading**: a held-out sample from an msprime simulation, matched as in
+ `verification.py` (`HeldOutThreading`). The HMM uses sc2ts parameters
+ (k = 3, `weight_by_n=False`). For Viterbi we measure the loss in path
+ log-likelihood relative to exact, how often the path is unchanged, and the
+ accuracy of copying the true parent. For forward/backward we measure the
+ posterior total-variation distance from exact and the posterior on the
+ true parent.
+- **calibration**: queries simulated from the HMM itself, as in
+ `verification.py` (`ModelCalibration`). For forward/backward we measure
+ the reliability error, and 90% credible-set coverage minus the expected
+ coverage.
+- **sc2ts**: queries from `benchmarking/` on sc2ts sub-ARGs, using the tsls
+ benchmark engine settings. We measure the loss in Viterbi path
+ log-likelihood, how often the path is unchanged, time, and stored values.
+ At 10k samples we also measure the forward/backward posterior
+ total-variation distance, at 100 evenly spaced sites.
+
+## Findings (quick run)
+
+These numbers come from `--quick`, which uses:
+- 3 replicates of threading, with 50 samples only;
+- 3 ARGs per calibration setting;
+- 3 sc2ts queries on the 10k sub-ARG (an exact copy, and recombinants with 2
+ and 5 extra mutations);
+- a reduced grid: t and f in {1e-20, 1e-8, 1e-4, 1e-2}, and n in
+ {10, 100, 1000}.
+
+Treat them as indicative. The full grid, with 50–1000 samples and sc2ts
+sub-ARGs up to 100k, was not run to completion.
+
+### 1. For Viterbi, compression limits storage more than thresholding does
+
+On the 10k sc2ts sub-ARG, exact Viterbi stores 312–1,248 nodes per site,
+but only **4–6 distinct values** per site. With 50 simulated samples, it
+stores 9.4 nodes for 4.4 distinct values.
+
+The tsinfer-style compression only removes a node's value if it equals its
+parent's. Siblings with the same value are kept separately, so most stored
+nodes repeat a few values. Thresholding changes values, not structure. The
+best any method achieved without loss was about a 2× smaller traceback:
+
+| sc2ts 10k, Viterbi | traceback vs exact | time vs exact | log-likelihood loss | identical paths |
+|---|---|---|---|---|
+| `lossless_floor` | 1.00 | 0.96 | 0 | 3/3 |
+| `top_n` = 10 | 0.52 | 0.61 | 0 | 3/3 |
+| `relative` = 1e-4 | 1.00 | 1.04 | 0 | 3/3 |
+| `floor` = 1e-4 | 0.93 | 0.90 | 0.06 | 1/3 |
+| `floor` = 1e-2 | 0.44 | 0.36 | 1.5 | 1/3 |
+| `relative` = 1e-2 | 0.44 | 0.34 | 5.9 | 1/3 |
+
+Merging equal-valued siblings, which is closer to tskit's parsimony step but
+cheaper, looks like the larger opportunity.
+
+### 2. For Viterbi, a floor above `t*` is harmful, and pruning should be used instead
+
+A floor raises weak nodes up to `t`. Once `t` is above the recombination
+value, staying on a raised node beats switching, so stale copying targets
+survive. Pruning sets weak nodes close to 0 instead, so they lose to
+recombination as they should.
+
+| threading (50 samples), Viterbi | traceback vs exact | log-likelihood loss | accuracy drop |
+|---|---|---|---|
+| `floor` = 1e-4 | 0.92 | 200 | 0.34 |
+| `relative` = 1e-4 | 0.92 | 0 | 0 |
+| `top_n` = 10 | 0.98 | 0 | 0 |
+| `lossless_floor` (2.4e-6) | 0.99 | 0 | 0 |
+
+The lossless floor explains why every threshold up to 1e-6 was free in
+earlier runs: with sc2ts settings, `t* = ρ ≈ 2.4e-6`.
+
+### 3. For forward/backward, every method distorts the posteriors, in different directions
+
+- **`floor`** works by adding probability to every node, so posteriors no
+ longer sum to 1 (they are off by about 0.99 at 50 samples). It is still
+ the least biased of the three.
+ - On sc2ts 10k, `floor` = 1e-4 cut the stored forward values by about
+ 200× and the forward-backward time to under 1%. The posterior
+ total-variation distance from exact was 0.02.
+ - With 50 samples the same setting gave a total-variation distance of
+ 0.07, and calibration was as good as exact.
+ - `floor` = 1e-2 made the posteriors under-confident: 90% coverage was
+ 9 points above expected.
+- **`relative`** and **`top_n`** make the posteriors over-confident:
+ - `relative` = 1e-4 gave a total-variation distance of 0.44 with 50
+ samples;
+ - `top_n` = 10 gave 0.13 with 50 samples and 0.68 on sc2ts;
+ - 90% coverage was 7–28 points below expected.
+
+ With `top_n` = 100 on sc2ts, more values were stored than exact (1.23×),
+ because pruned values stop compressing as before.
+
+## Recommendations
+
+- **Viterbi:** use the lossless floor `t*` as the default threshold; it
+ costs nothing. If more speed is needed, use `relative` or `top_n` rather
+ than a floor above `t*`.
+- **Forward/backward:** treat any thresholding as approximate. A floor
+ around 1e-4 gives large speedups on sc2ts with small posterior error.
+ Check the posterior total-variation distance for the intended use.
+- **Next step:** improve compression by merging siblings with equal values,
+ rather than adding more thresholding. Use `count_distinct=True` to measure
+ the potential gain.
diff --git a/experiments/thresholding/pyproject.toml b/experiments/thresholding/pyproject.toml
new file mode 100644
index 0000000..bd4d4ff
--- /dev/null
+++ b/experiments/thresholding/pyproject.toml
@@ -0,0 +1,27 @@
+[project]
+name = "tsls-thresholding-experiments"
+version = "0.0.0"
+description = "Experiments on likelihood thresholding and pruning in tsls."
+requires-python = ">=3.11"
+dependencies = [
+ "matplotlib",
+ "msprime",
+ "numpy>=2",
+ "pandas",
+ "tabulate",
+ "tqdm",
+ "tskit>=1.0.0",
+ "tsls",
+]
+
+[tool.uv]
+package = false
+
+[tool.uv.sources]
+tsls = { path = "../../tsls", editable = true }
+
+[tool.ruff]
+line-length = 89
+
+[tool.ruff.lint.isort]
+known-first-party = ["dense", "tsls", "verification"]
diff --git a/experiments/thresholding/thresholding.py b/experiments/thresholding/thresholding.py
new file mode 100644
index 0000000..c1b7aef
--- /dev/null
+++ b/experiments/thresholding/thresholding.py
@@ -0,0 +1,948 @@
+"""
+Experiments on the effectiveness of thresholding and pruning in the tsls
+engine.
+
+After normalisation at each site, each method reduces the number of stored
+likelihood values in a different way:
+
+- floor: values below t are set to t (the likelihood_threshold option);
+- relative: nodes with values below f times the maximum are pruned;
+- top_n: all but the n nodes with the largest values are pruned;
+- lossless_floor: a floor at t* = (rho / n) / (1 - rho + rho / n). In Viterbi,
+ any node below t* is beaten by recombination at the next site, so this
+ floor does not change the Viterbi likelihoods.
+
+Pruned nodes get the value likelihood_threshold (by default the smallest
+positive double), so they can then only be reached by recombination.
+
+Scenarios:
+
+- threading: match a held-out sample from an msprime simulation, as in
+ verification.py (HeldOutThreading), at several sample sizes;
+- calibration: queries simulated from the HMM, as in verification.py
+ (ModelCalibration), to see whether pruning biases the posteriors;
+- sc2ts: queries from benchmarking/ on sub-ARGs of the sc2ts ARG.
+
+Run with --quick for a small version. Results and plots are written to
+results/.
+"""
+
+import argparse
+import concurrent.futures
+import functools
+import logging
+import pathlib
+import sys
+import time
+
+import matplotlib
+
+matplotlib.use("Agg")
+
+import numpy as np
+import pandas as pd
+import tqdm
+from matplotlib import pyplot as plt
+
+ROOT = pathlib.Path(__file__).resolve().parents[2]
+sys.path.insert(0, str(ROOT / "verification"))
+import tsls
+import verification as v
+
+logger = logging.getLogger(__name__)
+
+RESULTS = pathlib.Path(__file__).resolve().parent / "results"
+SC2TS_DATA = ROOT / "benchmarking" / "data"
+
+FLOOR_GRID = [1e-30, 1e-20, 1e-12, 1e-10, 1e-8, 1e-6, 1e-4, 1e-3, 1e-2]
+TOP_N_GRID = [10, 30, 100, 300, 1000, 3000]
+QUICK_FLOOR_GRID = [1e-20, 1e-8, 1e-4, 1e-2]
+QUICK_TOP_N_GRID = [10, 100, 1000]
+METHODS = ["floor", "relative", "top_n"]
+CALIBRATION_BINS = np.linspace(0, 1, 21)
+
+
+def method_grid(quick, rho, n, viterbi=True):
+ """
+ Return the list of (method, parameter, matcher kwargs) tuples to run.
+ """
+ floors = QUICK_FLOOR_GRID if quick else FLOOR_GRID
+ top_ns = QUICK_TOP_N_GRID if quick else TOP_N_GRID
+ grid = [("exact", np.nan, {})]
+ grid += [("floor", t, {"likelihood_threshold": t}) for t in floors]
+ grid += [("relative", f, {"pruning": ("relative", f)}) for f in floors]
+ grid += [("top_n", k, {"pruning": ("top_n", k)}) for k in top_ns]
+ if viterbi:
+ t_star = (rho / n) / (1 - rho + rho / n)
+ # Just below t*, so that pruned nodes lose the tie with recombination
+ grid.append(("lossless_floor", t_star, {"likelihood_threshold": t_star * 0.999}))
+ return grid
+
+
+def path_log_likelihood(h, num_segments, matched, mu, rho):
+ """
+ Return the log likelihood of a Viterbi path with weight_by_n=False (so
+ staying has probability 1 and each switch rho), from the engine's output.
+ """
+ non_missing = h != -1
+ num_mismatches = np.sum(h[non_missing] != matched[non_missing])
+ return (
+ (num_segments - 1) * np.log(rho)
+ + num_mismatches * np.log(mu)
+ + (len(h) - num_mismatches) * np.log(1 - (v.NUM_ALLELES - 1) * mu)
+ )
+
+
+def run_viterbi(am, ts, h):
+ """
+ Return the (left, right, parent, path, matched, seconds) tuple, with the
+ segments in left-to-right order and path the node copied at each site.
+ """
+ m = ts.num_sites
+ matched = np.zeros(m, dtype=np.int8)
+ before = time.perf_counter()
+ left, right, parent = am.find_path(h, 0, m, matched)
+ seconds = time.perf_counter() - before
+ order = np.argsort(left)
+ left, right, parent = left[order], right[order], parent[order]
+ segment = np.searchsorted(left, ts.sites_position, side="right") - 1
+ return left, right, parent, parent[segment], matched, seconds
+
+
+def mean_distinct_values(cm):
+ counts = [
+ len(np.unique(cm.values[cm.offsets[j] : cm.offsets[j + 1]]))
+ for j in range(cm.num_sites)
+ ]
+ return float(np.mean(counts))
+
+
+def run_forward_backward(am, h):
+ """
+ Return the (fm, bm, seconds) tuple.
+ """
+ before = time.perf_counter()
+ fm = am.forward_matrix(h)
+ bm = am.backward_matrix(h, fm.normalisation_factor)
+ return fm, bm, time.perf_counter() - before
+
+
+def normalise_rows(P):
+ return P / np.sum(P, axis=1)[:, None]
+
+
+def total_variation(P, Q):
+ """
+ Mean total variation distance between the rows of P and Q.
+ """
+ return 0.5 * float(np.mean(np.sum(np.abs(P - Q), axis=1)))
+
+
+# ---------------------------------------------------------------------------
+# Scenario 1: threading a held-out sample
+# ---------------------------------------------------------------------------
+
+
+def threading_case(num_samples, seed):
+ """
+ Return (ts, h, true_parent, near) for a held-out sample, as in
+ verification.threading_replicate: ts is the ARG of the other samples
+ with the same node IDs, true_parent[j] is the held-out sample's parent at
+ site j and near[j] the nodes within 1 edge of it in ts.
+ """
+ params = dict(v.THREADING_DEFAULTS)
+ full_ts = v.simulate_arg(
+ num_samples + 1,
+ params["sequence_length"],
+ params["recombination_rate"],
+ params["mutation_rate"],
+ seed,
+ )
+ samples = full_ts.samples()
+ query = samples[-1]
+ ts = full_ts.simplify(
+ samples[:-1],
+ keep_unary=True,
+ filter_nodes=False,
+ filter_sites=False,
+ update_sample_flags=False,
+ )
+ h = full_ts.genotype_matrix(
+ samples=[query], isolated_as_missing=False, alleles=v.ALLELES
+ )[:, 0].astype(np.int8)
+ true_parent = np.zeros(ts.num_sites, dtype=np.int32)
+ for tree in full_ts.trees():
+ for site in tree.sites():
+ true_parent[site.id] = tree.parent(query)
+ near = [None] * ts.num_sites
+ for tree in ts.trees():
+ for site in tree.sites():
+ p = true_parent[site.id]
+ nodes = [p, *tree.children(p)]
+ if tree.parent(p) != -1:
+ nodes.append(tree.parent(p))
+ near[site.id] = nodes
+ return ts, h, true_parent, near
+
+
+def mean_breakpoint_distance(true_switch, inferred_switch):
+ if len(true_switch) == 0 or len(inferred_switch) == 0:
+ return np.nan
+ return float(np.mean(v.nearest_distances(true_switch, inferred_switch)))
+
+
+def threading_distances(ts, path, true_parent):
+ distance = np.zeros(ts.num_sites, dtype=int)
+ for tree in ts.trees():
+ parent = tree.parent_array
+ for site in tree.sites():
+ distance[site.id] = v.tree_distance(
+ parent, path[site.id], true_parent[site.id]
+ )
+ return distance
+
+
+def run_threading_task(num_samples, seed, quick):
+ ts, h, true_parent, near = threading_case(num_samples, seed)
+ m = ts.num_sites
+ mu, rho = v.hmm_params(v.THREADING_DEFAULTS["k"])
+ mi = tsls.MatcherIndexes(ts, alleles=v.ALLELES)
+ true_switch = np.where(true_parent[1:] != true_parent[:-1])[0] + 1
+ rows = []
+ exact_posterior = None
+ exact = None
+ for method, parameter, kwargs in method_grid(quick, rho, 1):
+ am = v.make_matcher(
+ ts,
+ mu,
+ rho,
+ weight_by_n=False,
+ count_distinct=True,
+ matcher_indexes=mi,
+ **kwargs,
+ )
+ left, right, parent, path, matched, seconds = run_viterbi(am, ts, h)
+ distance = threading_distances(ts, path, true_parent)
+ inferred_switch = np.where(path[1:] != path[:-1])[0] + 1
+ row = {
+ "num_samples": num_samples,
+ "case": seed,
+ "method": method,
+ "parameter": parameter,
+ "num_sites": m,
+ "num_nodes": ts.num_nodes,
+ "viterbi_time": seconds,
+ "traceback_size": am.mean_traceback_size,
+ "distinct_values": am.mean_num_distinct_values,
+ "total_memory": am.total_memory,
+ "log_likelihood": path_log_likelihood(h, len(parent), matched, mu, rho),
+ "exact_parent": np.mean(path == true_parent),
+ "within_2": np.mean((distance >= 0) & (distance <= 2)),
+ "breakpoint_distance": mean_breakpoint_distance(
+ true_switch, inferred_switch
+ ),
+ }
+ if exact is None:
+ exact = (left, right, parent)
+ row["identical_path"] = all(
+ np.array_equal(x, y) for x, y in zip(exact, (left, right, parent))
+ )
+ if method != "lossless_floor":
+ fm, bm, seconds = run_forward_backward(am, h)
+ P = fm.decode() * bm.decode()
+ mass = np.sum(P, axis=1)
+ P = normalise_rows(P)
+ if exact_posterior is None:
+ exact_posterior = (P, fm.log_likelihood)
+ row.update(
+ {
+ "fb_time": seconds,
+ "forward_values": len(fm.values) / m,
+ "forward_distinct_values": mean_distinct_values(fm),
+ "forward_log_likelihood": fm.log_likelihood,
+ "posterior_mass_error": float(np.max(np.abs(mass - 1))),
+ "posterior_tv": total_variation(P, exact_posterior[0]),
+ "posterior_true": float(np.mean(P[np.arange(m), true_parent])),
+ "posterior_near": float(
+ np.mean([np.sum(P[j, near[j]]) for j in range(m)])
+ ),
+ }
+ )
+ rows.append(row)
+ return rows
+
+
+# ---------------------------------------------------------------------------
+# Scenario 2: calibration under the model
+# ---------------------------------------------------------------------------
+
+CALIBRATION_SETTINGS = {"default": (5, 0.01), "high_recombination": (25, 0.01)}
+
+
+def run_calibration_task(setting, seed, quick):
+ """
+ Simulate an ARG and several paths from the model's prior, and return
+ per-method sums for the reliability diagram and 90% credible sets.
+ """
+ switches, mu = CALIBRATION_SETTINGS[setting]
+ rng = np.random.default_rng(seed)
+ ts = v.simulate_arg(50, 5e5, 1e-8, 1e-8, seed)
+ A, present, continuous = v.node_states(ts)
+ m = ts.num_sites
+ n = ts.num_nodes
+ rho = switches / m
+ mi = tsls.MatcherIndexes(ts, alleles=v.ALLELES)
+ queries = []
+ for _ in range(3 if quick else 5):
+ path = v.sample_prior_path(present, continuous, np.full(m, rho), n, rng)
+ queries.append((path, v.mutate_along_path(A, path, mu, rng)))
+ rows = []
+ for method, parameter, kwargs in method_grid(quick, rho, n, viterbi=False):
+ am = v.make_matcher(ts, mu, rho, weight_by_n=True, matcher_indexes=mi, **kwargs)
+ num_bins = len(CALIBRATION_BINS) - 1
+ count = np.zeros(num_bins)
+ total_p = np.zeros(num_bins)
+ num_true = np.zeros(num_bins)
+ covered = 0
+ set_mass = 0
+ values = 0
+ for path, h in queries:
+ fm, bm, _ = run_forward_backward(am, h)
+ values += len(fm.values) / m
+ P = normalise_rows(fm.decode() * bm.decode())
+ is_true = np.zeros_like(P, dtype=bool)
+ is_true[np.arange(m), path] = True
+ keep = P > 1e-4
+ index = np.clip(np.digitize(P[keep], CALIBRATION_BINS) - 1, 0, num_bins - 1)
+ count += np.bincount(index, minlength=num_bins)
+ total_p += np.bincount(index, weights=P[keep], minlength=num_bins)
+ num_true += np.bincount(index, weights=is_true[keep], minlength=num_bins)
+ cumulative = np.cumsum(-np.sort(-P, axis=1), axis=1)
+ p_true = P[np.arange(m), path][:, None]
+ tied = np.abs(P - p_true) <= 1e-9 * p_true
+ num_greater = np.sum((P > p_true) & ~tied, axis=1)
+ size = np.sum(cumulative < 0.9, axis=1) + 1
+ covered += np.sum(np.clip((size - num_greater) / np.sum(tied, axis=1), 0, 1))
+ set_mass += np.sum(cumulative[np.arange(m), size - 1])
+ row = {
+ "setting": setting,
+ "case": seed,
+ "method": method,
+ "parameter": parameter,
+ "num_site_queries": m * len(queries),
+ "covered_90": covered,
+ "set_mass_90": set_mass,
+ "forward_values": values / len(queries),
+ }
+ for j in range(num_bins):
+ row[f"count_{j}"] = count[j]
+ row[f"total_p_{j}"] = total_p[j]
+ row[f"num_true_{j}"] = num_true[j]
+ rows.append(row)
+ return rows
+
+
+# ---------------------------------------------------------------------------
+# Scenario 3: sc2ts sub-ARGs
+# ---------------------------------------------------------------------------
+
+SC2TS_SIZES = {10000: 30, 30000: 30, 100000: 10}
+SC2TS_SAMPLED_SITES = 100
+
+
+@functools.lru_cache(maxsize=1)
+def load_sc2ts(size):
+ """
+ Return the (ts, matcher_indexes, H, kind, k) tuple for the sc2ts sub-ARG
+ of the specified size, with the vestigial 0 -> 1 edge removed so that
+ node 0 is isolated (as in benchmarking/engines.py).
+ """
+ import tskit
+
+ ts = tskit.load(SC2TS_DATA / "subargs" / f"sc2ts_bench_n{size}.trees")
+ tables = ts.dump_tables()
+ tables.edges.keep_rows(tables.edges.parent != 0)
+ ts = tables.tree_sequence()
+ mi = tsls.MatcherIndexes(ts, alleles=v.ALLELES)
+ query_dir = SC2TS_DATA / "queries_scaling"
+ H = np.load(query_dir / "queries.npz")["H"]
+ df = pd.read_csv(query_dir / "queries.csv")
+ return ts, mi, H, df.kind.values, df.k.values
+
+
+def decode_at_sites(cm, sites):
+ """
+ Return the dense (len(sites), num_nodes) array of values at the
+ specified sorted sites, decoding only those sites.
+ """
+ ts = cm.ts
+ N = ts.num_nodes
+ D = np.zeros((len(sites), N))
+ position = ts.sites_position[sites]
+ for tree in ts.trees():
+ start, stop = np.searchsorted(position, tree.interval)
+ if start == stop:
+ continue
+ parent = tree.parent_array
+ in_tree = (parent[:N] != -1) | (tree.num_children_array[:N] > 0)
+ for k in range(start, stop):
+ site_nodes, site_values = cm.get_site(sites[k])
+ value = np.full(N + 1, np.nan)
+ value[site_nodes] = site_values
+ ancestor = parent.copy()
+ unset = np.where(in_tree & np.isnan(value[:N]))[0]
+ while len(unset) > 0:
+ value[unset] = value[ancestor[unset]]
+ ancestor[unset] = parent[ancestor[unset]]
+ unset = unset[np.isnan(value[unset])]
+ D[k] = np.where(in_tree, value[:N], 0)
+ return D
+
+
+def sc2ts_query_ids(size, quick):
+ num_queries = 3 if quick else SC2TS_SIZES[size]
+ return np.unique(np.linspace(0, 109, num_queries).astype(int))
+
+
+def run_sc2ts_task(size, query_id, quick):
+ ts, mi, H, kind, k = load_sc2ts(size)
+ h = H[query_id]
+ m = ts.num_sites
+ mu, rho = v.hmm_params(3)
+ with_forward = size == min(SC2TS_SIZES)
+ sites = np.unique(np.linspace(0, m - 1, SC2TS_SAMPLED_SITES).astype(int))
+ rows = []
+ exact = None
+ exact_posterior = None
+ for method, parameter, kwargs in method_grid(quick, rho, 1):
+ am = v.make_matcher(
+ ts,
+ mu,
+ rho,
+ weight_by_n=False,
+ count_distinct=True,
+ matcher_indexes=mi,
+ **kwargs,
+ )
+ left, right, parent, _, matched, seconds = run_viterbi(am, ts, h)
+ if exact is None:
+ exact = (left, right, parent)
+ row = {
+ "size": size,
+ "case": query_id,
+ "kind": kind[query_id],
+ "k": k[query_id],
+ "method": method,
+ "parameter": parameter,
+ "viterbi_time": seconds,
+ "traceback_size": am.mean_traceback_size,
+ "distinct_values": am.mean_num_distinct_values,
+ "total_memory": am.total_memory,
+ "log_likelihood": path_log_likelihood(h, len(parent), matched, mu, rho),
+ "num_mismatches": int(np.sum(matched != h)),
+ "identical_path": all(
+ np.array_equal(x, y) for x, y in zip(exact, (left, right, parent))
+ ),
+ }
+ if with_forward and method != "lossless_floor":
+ fm, bm, seconds = run_forward_backward(am, h)
+ P = normalise_rows(decode_at_sites(fm, sites) * decode_at_sites(bm, sites))
+ if exact_posterior is None:
+ exact_posterior = P
+ row.update(
+ {
+ "fb_time": seconds,
+ "forward_values": len(fm.values) / m,
+ "forward_log_likelihood": fm.log_likelihood,
+ "posterior_tv": total_variation(P, exact_posterior),
+ }
+ )
+ rows.append(row)
+ return rows
+
+
+# ---------------------------------------------------------------------------
+# Running and analysis
+# ---------------------------------------------------------------------------
+
+
+def make_tasks(scenarios, quick):
+ tasks = []
+ if "threading" in scenarios:
+ sizes = [50] if quick else [50, 200, 1000]
+ replicates = 3 if quick else 10
+ for n in sizes:
+ for seed in range(1, replicates + 1):
+ tasks.append(("threading", run_threading_task, (n, seed, quick)))
+ if "calibration" in scenarios:
+ for setting in CALIBRATION_SETTINGS:
+ for seed in range(1, (3 if quick else 10) + 1):
+ tasks.append(
+ ("calibration", run_calibration_task, (setting, seed, quick))
+ )
+ if "sc2ts" in scenarios:
+ if not (SC2TS_DATA / "subargs").exists():
+ logger.warning(f"No sc2ts data in {SC2TS_DATA}: skipping sc2ts scenario")
+ else:
+ sizes = [10000] if quick else list(SC2TS_SIZES)
+ for size in sizes:
+ for query_id in sc2ts_query_ids(size, quick):
+ tasks.append(("sc2ts", run_sc2ts_task, (size, int(query_id), quick)))
+ return tasks
+
+
+def run_task(task):
+ scenario, func, args = task
+ return scenario, func(*args)
+
+
+def run(scenarios, quick, num_processes):
+ tasks = make_tasks(scenarios, quick)
+ results = {scenario: [] for scenario in scenarios}
+ progress = tqdm.tqdm(total=len(tasks))
+ if num_processes <= 1:
+ for task in tasks:
+ scenario, rows = run_task(task)
+ results[scenario].extend(rows)
+ progress.update()
+ else:
+ with concurrent.futures.ProcessPoolExecutor(num_processes) as executor:
+ futures = [executor.submit(run_task, task) for task in tasks]
+ for future in concurrent.futures.as_completed(futures):
+ scenario, rows = future.result()
+ results[scenario].extend(rows)
+ progress.update()
+ progress.close()
+ RESULTS.mkdir(exist_ok=True)
+ for scenario, rows in results.items():
+ if len(rows) > 0:
+ pd.DataFrame(rows).to_csv(RESULTS / f"{scenario}.csv", index=False)
+
+
+def add_relative_columns(df, group, columns):
+ """
+ Add, for each column, a column of its value relative to the exact method
+ in the same group and case (ratio_
), and the difference
+ (diff_ = method - exact).
+ """
+ exact = df[df.method == "exact"].set_index([group, "case"])
+ for column in columns:
+ if column not in df:
+ continue
+ base = exact[column].reindex(pd.MultiIndex.from_frame(df[[group, "case"]]))
+ with np.errstate(divide="ignore", invalid="ignore"):
+ df[f"ratio_{column}"] = df[column].values / base.values
+ df[f"diff_{column}"] = df[column].values - base.values
+ return df
+
+
+def summarise(df, group, x, losses):
+ """
+ Return the mean of x and the losses for each (group, method, parameter).
+ """
+ columns = [x, *losses]
+ return (
+ df.groupby([group, "method", "parameter"], dropna=False)[columns]
+ .mean()
+ .reset_index()
+ )
+
+
+def plot_frontiers(summary, group, x, losses, xlabel, name):
+ """
+ For each value of group, plot each loss against x (relative storage),
+ with one curve per method across its parameters.
+ """
+ groups = sorted(summary[group].unique())
+ fig, axes = plt.subplots(
+ len(losses),
+ len(groups),
+ figsize=(4.5 * len(groups), 3.5 * len(losses)),
+ squeeze=False,
+ )
+ for col, g in enumerate(groups):
+ sub = summary[summary[group] == g]
+ for row, (loss, label) in enumerate(losses):
+ ax = axes[row, col]
+ for method in METHODS:
+ d = sub[sub.method == method].sort_values(x)
+ ax.plot(d[x], d[loss], marker="o", label=method)
+ for _, r in d.iterrows():
+ ax.annotate(
+ f"{r.parameter:g}", (r[x], r[loss]), fontsize=6, alpha=0.6
+ )
+ lossless = sub[sub.method == "lossless_floor"]
+ if len(lossless) > 0 and not np.all(np.isnan(lossless[loss])):
+ ax.plot(
+ lossless[x],
+ lossless[loss],
+ marker="*",
+ markersize=12,
+ linestyle="none",
+ label="lossless_floor",
+ )
+ ax.set_xscale("log")
+ ax.set_xlabel(xlabel)
+ ax.set_ylabel(label)
+ ax.set_title(f"{group}={g}")
+ ax.axvline(1, color="grey", linestyle=":")
+ axes[0, col].legend(fontsize=8)
+ fig.tight_layout()
+ fig.savefig(RESULTS / f"{name}.png", dpi=100)
+ plt.close(fig)
+
+
+def best_within_budget(summary, group, x, budgets):
+ """
+ For each group, method and budget, the smallest storage ratio among the
+ parameters that meet the budget.
+ """
+ rows = []
+ for (g, method), sub in summary.groupby([group, "method"]):
+ if method == "exact":
+ continue
+ row = {group: g, "method": method}
+ for name, condition in budgets.items():
+ ok = sub[condition(sub)]
+ if len(ok) == 0:
+ row[name] = "-"
+ else:
+ best = ok.loc[ok[x].idxmin()]
+ row[name] = f"{best[x]:.3f} ({best.parameter:g})"
+ rows.append(row)
+ return pd.DataFrame(rows)
+
+
+def analyse_threading(lines):
+ df = pd.read_csv(RESULTS / "threading.csv")
+ df = add_relative_columns(
+ df,
+ "num_samples",
+ [
+ "traceback_size",
+ "viterbi_time",
+ "log_likelihood",
+ "exact_parent",
+ "within_2",
+ "forward_values",
+ "fb_time",
+ "posterior_true",
+ "forward_log_likelihood",
+ ],
+ )
+ df["log_likelihood_loss"] = -df.diff_log_likelihood
+ df["accuracy_drop"] = -df.diff_exact_parent
+ df["within_2_drop"] = -df.diff_within_2
+ df["posterior_true_drop"] = -df.diff_posterior_true
+ df["identical_path"] = df.identical_path.astype(float)
+ viterbi = summarise(
+ df,
+ "num_samples",
+ "ratio_traceback_size",
+ [
+ "log_likelihood_loss",
+ "accuracy_drop",
+ "within_2_drop",
+ "identical_path",
+ "ratio_viterbi_time",
+ "breakpoint_distance",
+ "traceback_size",
+ "distinct_values",
+ ],
+ )
+ viterbi.to_csv(RESULTS / "threading_viterbi_summary.csv", index=False)
+ plot_frontiers(
+ viterbi,
+ "num_samples",
+ "ratio_traceback_size",
+ [
+ ("log_likelihood_loss", "Viterbi path log-likelihood loss"),
+ ("accuracy_drop", "Drop in fraction of sites copying parent"),
+ ("ratio_viterbi_time", "Viterbi time relative to exact"),
+ ],
+ "Mean traceback size relative to exact",
+ "threading_viterbi",
+ )
+ fb = summarise(
+ df[df.method != "lossless_floor"],
+ "num_samples",
+ "ratio_forward_values",
+ ["posterior_tv", "posterior_true_drop", "posterior_mass_error", "ratio_fb_time"],
+ )
+ fb.to_csv(RESULTS / "threading_fb_summary.csv", index=False)
+ plot_frontiers(
+ fb,
+ "num_samples",
+ "ratio_forward_values",
+ [
+ ("posterior_tv", "Posterior total variation from exact"),
+ ("posterior_true_drop", "Drop in posterior on the true parent"),
+ ("ratio_fb_time", "Forward-backward time relative to exact"),
+ ],
+ "Mean forward values per site relative to exact",
+ "threading_forward_backward",
+ )
+ budgets = {
+ "no loss": lambda s: (s.log_likelihood_loss < 1e-9) & (s.identical_path == 1),
+ "loss < 0.1": lambda s: s.log_likelihood_loss < 0.1,
+ "accuracy drop < 0.01": lambda s: s.accuracy_drop < 0.01,
+ }
+ lines += [
+ "## Threading a held-out sample: Viterbi",
+ "",
+ (
+ "Smallest mean traceback size relative to exact (parameter) within "
+ "each loss budget."
+ ),
+ "",
+ best_within_budget(
+ viterbi, "num_samples", "ratio_traceback_size", budgets
+ ).to_markdown(index=False),
+ "",
+ "Exact traceback size and distinct values per site:",
+ "",
+ viterbi[viterbi.method == "exact"][
+ ["num_samples", "traceback_size", "distinct_values"]
+ ].to_markdown(index=False),
+ "",
+ ]
+ budgets = {
+ "TV < 0.001": lambda s: s.posterior_tv < 0.001,
+ "TV < 0.01": lambda s: s.posterior_tv < 0.01,
+ "TV < 0.05": lambda s: s.posterior_tv < 0.05,
+ }
+ lines += [
+ "## Threading a held-out sample: forward-backward",
+ "",
+ (
+ "Smallest mean number of forward values per site relative to exact "
+ "(parameter) within each budget on the posterior total variation "
+ "distance from exact."
+ ),
+ "",
+ best_within_budget(
+ fb, "num_samples", "ratio_forward_values", budgets
+ ).to_markdown(index=False),
+ "",
+ ]
+ exact = df[df.method == "exact"]
+ lines += [
+ "Exact forward values and distinct values per site:",
+ "",
+ exact.groupby("num_samples")[["forward_values", "forward_distinct_values"]]
+ .mean()
+ .reset_index()
+ .to_markdown(index=False),
+ "",
+ ]
+
+
+def analyse_calibration(lines):
+ df = pd.read_csv(RESULTS / "calibration.csv")
+ num_bins = len(CALIBRATION_BINS) - 1
+ rows = []
+ for (setting, method, parameter), sub in df.groupby(
+ ["setting", "method", "parameter"], dropna=False
+ ):
+ count = np.array([sub[f"count_{j}"].sum() for j in range(num_bins)])
+ total_p = np.array([sub[f"total_p_{j}"].sum() for j in range(num_bins)])
+ num_true = np.array([sub[f"num_true_{j}"].sum() for j in range(num_bins)])
+ nonempty = count > 0
+ error = np.abs(num_true[nonempty] - total_p[nonempty]) / count[nonempty]
+ sites = sub.num_site_queries.sum()
+ rows.append(
+ {
+ "setting": setting,
+ "method": method,
+ "parameter": parameter,
+ "reliability_error": np.sum(error * count[nonempty])
+ / np.sum(count[nonempty]),
+ "coverage_90": sub.covered_90.sum() / sites,
+ "expected_coverage_90": sub.set_mass_90.sum() / sites,
+ "forward_values": sub.forward_values.mean(),
+ }
+ )
+ summary = pd.DataFrame(rows)
+ summary["coverage_excess"] = summary.coverage_90 - summary.expected_coverage_90
+ exact = summary[summary.method == "exact"].set_index("setting")
+ summary["ratio_forward_values"] = (
+ summary.forward_values / exact.forward_values.reindex(summary.setting).values
+ )
+ summary.to_csv(RESULTS / "calibration_summary.csv", index=False)
+ plot_frontiers(
+ summary,
+ "setting",
+ "ratio_forward_values",
+ [
+ ("reliability_error", "Mean |observed - predicted| (reliability)"),
+ ("coverage_excess", "90% set coverage - expected"),
+ ],
+ "Mean forward values per site relative to exact",
+ "calibration",
+ )
+ lines += [
+ "## Calibration under the model",
+ "",
+ (
+ "Mean absolute calibration error (weighted over reliability bins) and "
+ "90% credible-set coverage minus expected coverage. Exact values give "
+ "the noise level."
+ ),
+ "",
+ summary[
+ [
+ "setting",
+ "method",
+ "parameter",
+ "ratio_forward_values",
+ "reliability_error",
+ "coverage_excess",
+ ]
+ ].to_markdown(index=False, floatfmt=".4g"),
+ "",
+ ]
+
+
+def analyse_sc2ts(lines):
+ df = pd.read_csv(RESULTS / "sc2ts.csv")
+ df = add_relative_columns(
+ df,
+ "size",
+ [
+ "traceback_size",
+ "viterbi_time",
+ "total_memory",
+ "log_likelihood",
+ "forward_values",
+ "fb_time",
+ "forward_log_likelihood",
+ ],
+ )
+ df["log_likelihood_loss"] = -df.diff_log_likelihood
+ df["identical_path"] = df.identical_path.astype(float)
+ exact_copy = (df.kind == "copy") & (df.k == 0)
+ df["exact_copy_failed"] = np.where(
+ exact_copy, (df.num_mismatches > 0).astype(float), np.nan
+ )
+ viterbi = summarise(
+ df,
+ "size",
+ "ratio_traceback_size",
+ [
+ "log_likelihood_loss",
+ "identical_path",
+ "ratio_viterbi_time",
+ "ratio_total_memory",
+ "exact_copy_failed",
+ "traceback_size",
+ "distinct_values",
+ "viterbi_time",
+ ],
+ )
+ viterbi.to_csv(RESULTS / "sc2ts_viterbi_summary.csv", index=False)
+ plot_frontiers(
+ viterbi,
+ "size",
+ "ratio_traceback_size",
+ [
+ ("log_likelihood_loss", "Viterbi path log-likelihood loss"),
+ ("identical_path", "Fraction of paths identical to exact"),
+ ("ratio_viterbi_time", "Viterbi time relative to exact"),
+ ],
+ "Mean traceback size relative to exact",
+ "sc2ts_viterbi",
+ )
+ budgets = {
+ "no loss": lambda s: (s.log_likelihood_loss < 1e-9) & (s.identical_path == 1),
+ "loss < 0.1": lambda s: s.log_likelihood_loss < 0.1,
+ "loss < 1": lambda s: s.log_likelihood_loss < 1,
+ }
+ lines += [
+ "## sc2ts sub-ARGs: Viterbi",
+ "",
+ (
+ "Smallest mean traceback size relative to exact (parameter) within "
+ "each loss budget."
+ ),
+ "",
+ best_within_budget(viterbi, "size", "ratio_traceback_size", budgets).to_markdown(
+ index=False
+ ),
+ "",
+ "Exact traceback size, distinct values per site and time:",
+ "",
+ viterbi[viterbi.method == "exact"][
+ ["size", "traceback_size", "distinct_values", "viterbi_time"]
+ ].to_markdown(index=False),
+ "",
+ "Time relative to exact for each method's settings:",
+ "",
+ viterbi[viterbi.method != "exact"][
+ [
+ "size",
+ "method",
+ "parameter",
+ "ratio_traceback_size",
+ "ratio_viterbi_time",
+ "log_likelihood_loss",
+ "identical_path",
+ ]
+ ].to_markdown(index=False, floatfmt=".4g"),
+ "",
+ ]
+ if "posterior_tv" in df:
+ fb = summarise(
+ df[df.method != "lossless_floor"].dropna(subset=["posterior_tv"]),
+ "size",
+ "ratio_forward_values",
+ ["posterior_tv", "ratio_fb_time"],
+ )
+ fb.to_csv(RESULTS / "sc2ts_fb_summary.csv", index=False)
+ lines += [
+ "## sc2ts sub-ARGs: forward-backward (10k)",
+ "",
+ fb.to_markdown(index=False, floatfmt=".4g"),
+ "",
+ ]
+
+
+def analyse(scenarios):
+ lines = ["# Thresholding experiments: summary", ""]
+ for scenario, func in [
+ ("threading", analyse_threading),
+ ("calibration", analyse_calibration),
+ ("sc2ts", analyse_sc2ts),
+ ]:
+ if scenario in scenarios and (RESULTS / f"{scenario}.csv").exists():
+ func(lines)
+ (RESULTS / "summary.md").write_text("\n".join(lines))
+ logger.info(f"Wrote {RESULTS / 'summary.md'}")
+
+
+def main():
+ parser = argparse.ArgumentParser(description=__doc__.split("\n\n")[0])
+ parser.add_argument(
+ "--scenario",
+ "-s",
+ action="append",
+ choices=["threading", "calibration", "sc2ts"],
+ help="Scenarios to run (default: all)",
+ )
+ parser.add_argument("--quick", action="store_true", help="Run a small version")
+ parser.add_argument("--num-processes", "-t", type=int, default=1)
+ parser.add_argument(
+ "--analyse-only", action="store_true", help="Only analyse existing results"
+ )
+ args = parser.parse_args()
+ logging.basicConfig(level=logging.INFO, format="%(asctime)s %(message)s")
+ logging.getLogger("matplotlib").setLevel(logging.WARNING)
+ scenarios = args.scenario
+ if scenarios is None:
+ scenarios = ["threading", "calibration", "sc2ts"]
+ if not args.analyse_only:
+ run(scenarios, args.quick, args.num_processes)
+ analyse(scenarios)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/experiments/thresholding/uv.lock b/experiments/thresholding/uv.lock
new file mode 100644
index 0000000..de307aa
--- /dev/null
+++ b/experiments/thresholding/uv.lock
@@ -0,0 +1,1205 @@
+version = 1
+revision = 3
+requires-python = ">=3.11"
+resolution-markers = [
+ "python_full_version >= '3.14' and sys_platform == 'win32'",
+ "python_full_version >= '3.14' and sys_platform == 'emscripten'",
+ "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+ "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform == 'win32'",
+ "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform == 'emscripten'",
+ "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+ "python_full_version < '3.12' and sys_platform == 'win32'",
+ "python_full_version < '3.12' and sys_platform == 'emscripten'",
+ "python_full_version < '3.12' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+]
+
+[[package]]
+name = "attrs"
+version = "26.1.0"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/9a/8e/82a0fe20a541c03148528be8cac2408564a6c9a0cc7e9171802bc1d26985/attrs-26.1.0.tar.gz", hash = "sha256:d03ceb89cb322a8fd706d4fb91940737b6642aa36998fe130a9bc96c985eff32", size = 952055, upload-time = "2026-03-19T14:22:25.026Z" }
+wheels = [
+ { url = "https://files.pythonhosted.org/packages/64/b4/17d4b0b2a2dc85a6df63d1157e028ed19f90d4cd97c36717afef2bc2f395/attrs-26.1.0-py3-none-any.whl", hash = "sha256:c647aa4a12dfbad9333ca4e71fe62ddc36f4e63b2d260a37a8b83d2f043ac309", size = 67548, upload-time = "2026-03-19T14:22:23.645Z" },
+]
+
+[[package]]
+name = "colorama"
+version = "0.4.6"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/d8/53/6f443c9a4a8358a93a6792e2acffb9d9d5cb0a5cfd8802644b7b1c9a02e4/colorama-0.4.6.tar.gz", hash = "sha256:08695f5cb7ed6e0531a20572697297273c47b8cae5a63ffc6d6ed5c201be6e44", size = 27697, upload-time = "2022-10-25T02:36:22.414Z" }
+wheels = [
+ { url = "https://files.pythonhosted.org/packages/d1/d6/3965ed04c63042e047cb6a3e6ed1a63a35087b6a609aa3a15ed8ac56c221/colorama-0.4.6-py2.py3-none-any.whl", hash = "sha256:4f1d9991f5acc0ca119f9d443620b77f9d6b33703e51011c16baf57afb285fc6", size = 25335, upload-time = "2022-10-25T02:36:20.889Z" },
+]
+
+[[package]]
+name = "contourpy"
+version = "1.3.3"
+source = { registry = "https://pypi.org/simple" }
+resolution-markers = [
+ "python_full_version < '3.12' and sys_platform == 'win32'",
+ "python_full_version < '3.12' and sys_platform == 'emscripten'",
+ "python_full_version < '3.12' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+]
+dependencies = [
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+ { url = "https://files.pythonhosted.org/packages/ea/c5/116419617468dc06428e507001d0a7b212116e9e8d336bd8c05a6531b2a0/tskit-1.0.3-cp314-cp314-win32.whl", hash = "sha256:24f8fffc1e1dd4154654e91bb7bac22078b3cadd9837e5c490225aa5c313b819", size = 455586, upload-time = "2026-05-14T18:20:14.165Z" },
+ { url = "https://files.pythonhosted.org/packages/6e/7f/61818ed922629178abb07e45439d0af3bb5867b629fe392e9864df58ce5c/tskit-1.0.3-cp314-cp314-win_amd64.whl", hash = "sha256:cbe791757cbd4d060a9c06c270bbcacc932f60ce1d77e98dcea35c931d0b0aa9", size = 505409, upload-time = "2026-05-14T18:20:15.527Z" },
+]
+
+[[package]]
+name = "tsls"
+version = "0.0.1.dev0"
+source = { editable = "../../tsls" }
+dependencies = [
+ { name = "numpy", version = "2.4.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" },
+ { name = "numpy", version = "2.5.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" },
+ { name = "tskit" },
+]
+
+[package.metadata]
+requires-dist = [
+ { name = "numpy", specifier = ">=2" },
+ { name = "tskit", specifier = ">=1.0.0" },
+]
+
+[package.metadata.requires-dev]
+test = [{ name = "pytest" }]
+
+[[package]]
+name = "tsls-thresholding-experiments"
+version = "0.0.0"
+source = { virtual = "." }
+dependencies = [
+ { name = "matplotlib" },
+ { name = "msprime" },
+ { name = "numpy", version = "2.4.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" },
+ { name = "numpy", version = "2.5.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" },
+ { name = "pandas" },
+ { name = "tabulate" },
+ { name = "tqdm" },
+ { name = "tskit" },
+ { name = "tsls" },
+]
+
+[package.metadata]
+requires-dist = [
+ { name = "matplotlib" },
+ { name = "msprime" },
+ { name = "numpy", specifier = ">=2" },
+ { name = "pandas" },
+ { name = "tabulate" },
+ { name = "tqdm" },
+ { name = "tskit", specifier = ">=1.0.0" },
+ { name = "tsls", editable = "../../tsls" },
+]
+
+[[package]]
+name = "typing-extensions"
+version = "4.16.0"
+source = { registry = "https://pypi.org/simple" }
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+]
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+[[package]]
+name = "tzdata"
+version = "2026.5"
+source = { registry = "https://pypi.org/simple" }
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+wheels = [
+ { url = "https://files.pythonhosted.org/packages/94/21/1e5995a1c920cce14e4bffae20c665ec10e7ed03ab25e006cd741092b718/tzdata-2026.5-py2.py3-none-any.whl", hash = "sha256:b683bd1b6659ddcd810ff02ad09ba821d4bf1065072805063eb35c49617905ac", size = 347996, upload-time = "2026-10-03T09:23:12.535Z" },
+]
diff --git a/tsls/_tslsmodule.c b/tsls/_tslsmodule.c
index dc622b0..5af9b2f 100644
--- a/tsls/_tslsmodule.c
+++ b/tsls/_tslsmodule.c
@@ -269,8 +269,12 @@ AncestorMatcher_init(AncestorMatcher *self, PyObject *args, PyObject *kwds)
int err;
int extended_checks = 0;
int weight_by_n = 1;
+ int pruning_mode = TSLS_PRUNE_NONE;
+ double pruning_parameter = 0;
+ int count_distinct = 0;
static char *kwlist[] = { "matcher_indexes", "recombination", "mismatch",
- "extended_checks", "likelihood_threshold", "weight_by_n", NULL };
+ "extended_checks", "likelihood_threshold", "weight_by_n", "pruning_mode",
+ "pruning_parameter", "count_distinct", NULL };
MatcherIndexes *matcher_indexes = NULL;
PyObject *recombination = NULL;
PyObject *mismatch = NULL;
@@ -282,9 +286,10 @@ AncestorMatcher_init(AncestorMatcher *self, PyObject *args, PyObject *kwds)
self->ancestor_matcher = NULL;
self->matcher_indexes = NULL;
- if (!PyArg_ParseTupleAndKeywords(args, kwds, "O!OO|idi", kwlist, &MatcherIndexesType,
- &matcher_indexes, &recombination, &mismatch, &extended_checks,
- &likelihood_threshold, &weight_by_n)) {
+ if (!PyArg_ParseTupleAndKeywords(args, kwds, "O!OO|idiidi", kwlist,
+ &MatcherIndexesType, &matcher_indexes, &recombination, &mismatch,
+ &extended_checks, &likelihood_threshold, &weight_by_n, &pruning_mode,
+ &pruning_parameter, &count_distinct)) {
goto out;
}
self->matcher_indexes = matcher_indexes;
@@ -326,6 +331,9 @@ AncestorMatcher_init(AncestorMatcher *self, PyObject *args, PyObject *kwds)
if (!weight_by_n) {
flags |= TSLS_DISABLE_WEIGHT_BY_N;
}
+ if (count_distinct) {
+ flags |= TSLS_COUNT_DISTINCT;
+ }
err = ancestor_matcher_alloc(self->ancestor_matcher,
self->matcher_indexes->matcher_indexes, PyArray_DATA(recombination_array),
PyArray_DATA(mismatch_array), likelihood_threshold, flags);
@@ -333,6 +341,12 @@ AncestorMatcher_init(AncestorMatcher *self, PyObject *args, PyObject *kwds)
handle_library_error(err);
goto out;
}
+ err = ancestor_matcher_set_pruning(
+ self->ancestor_matcher, pruning_mode, pruning_parameter);
+ if (err != 0) {
+ handle_library_error(err);
+ goto out;
+ }
ret = 0;
out:
Py_XDECREF(recombination_array);
@@ -632,6 +646,20 @@ AncestorMatcher_get_mean_traceback_size(AncestorMatcher *self, void *closure)
return ret;
}
+static PyObject *
+AncestorMatcher_get_mean_num_distinct_values(AncestorMatcher *self, void *closure)
+{
+ PyObject *ret = NULL;
+
+ if (AncestorMatcher_check_state(self) != 0) {
+ goto out;
+ }
+ ret = Py_BuildValue(
+ "d", ancestor_matcher_get_mean_num_distinct_values(self->ancestor_matcher));
+out:
+ return ret;
+}
+
static PyObject *
AncestorMatcher_get_total_memory(AncestorMatcher *self, void *closure)
{
@@ -657,6 +685,10 @@ AncestorMatcher_get_total_memory(AncestorMatcher *self, void *closure)
static PyGetSetDef AncestorMatcher_getsetters[] = {
{ "mean_traceback_size", (getter) AncestorMatcher_get_mean_traceback_size, NULL,
"The mean size of the traceback per site." },
+ { "mean_num_distinct_values",
+ (getter) AncestorMatcher_get_mean_num_distinct_values, NULL,
+ "The mean number of distinct likelihood values per site in the last "
+ "Viterbi run (if count_distinct is set)." },
{ "total_memory", (getter) AncestorMatcher_get_total_memory, NULL,
"The total amount of memory used by this matcher." },
{ NULL } /* Sentinel */
diff --git a/tsls/lib/err.c b/tsls/lib/err.c
index 5c6b64d..ba426d9 100644
--- a/tsls/lib/err.c
+++ b/tsls/lib/err.c
@@ -54,6 +54,9 @@ tsls_strerror(int err)
case TSLS_ERR_BAD_NORMALISATION_FACTOR:
ret = "Forward normalisation factors must be > 0";
break;
+ case TSLS_ERR_BAD_PRUNING:
+ ret = "Bad pruning: relative factor must be in [0, 1] and top_n >= 1";
+ break;
}
return ret;
}
diff --git a/tsls/lib/err.h b/tsls/lib/err.h
index 71f11cc..d37c03b 100644
--- a/tsls/lib/err.h
+++ b/tsls/lib/err.h
@@ -16,6 +16,7 @@
#define TSLS_ERR_BAD_COORDINATE -12
#define TSLS_ERR_BAD_SITE_RANGE -13
#define TSLS_ERR_BAD_NORMALISATION_FACTOR -14
+#define TSLS_ERR_BAD_PRUNING -15
// clang-format on
#ifdef __GNUC__
diff --git a/tsls/lib/matcher.c b/tsls/lib/matcher.c
index 186c0a7..f4967ae 100644
--- a/tsls/lib/matcher.c
+++ b/tsls/lib/matcher.c
@@ -20,7 +20,9 @@
*
* When a node enters the tree it gets the value 0, and so it can only be
* reached by recombination. When a node leaves the tree, the probability
- * of continuing from it is only the probability of recombination.
+ * of continuing from it is only the probability of recombination. So a node
+ * can only be copied from one site to the next without recombination if it
+ * is in the tree over the whole interval between them.
*/
#include "tsls.h"
@@ -543,6 +545,7 @@ ancestor_matcher_alloc(ancestor_matcher_t *self,
self->likelihood_cache = malloc((N + 1) * sizeof(*self->likelihood_cache));
self->likelihood_nodes = malloc((N + 1) * sizeof(*self->likelihood_nodes));
self->likelihood_nodes_tmp = malloc((N + 1) * sizeof(*self->likelihood_nodes_tmp));
+ self->values_tmp = malloc((N + 1) * sizeof(*self->values_tmp));
if (self->recombination_rate == NULL || self->mismatch_rate == NULL
|| self->traceback == NULL || self->max_likelihood_node == NULL
@@ -551,7 +554,7 @@ ancestor_matcher_alloc(ancestor_matcher_t *self,
|| self->num_inheriting == NULL || self->recombination_required == NULL
|| self->likelihood == NULL || self->likelihood_cache == NULL
|| self->likelihood_nodes == NULL || self->likelihood_nodes_tmp == NULL
- || self->allelic_state == NULL) {
+ || self->values_tmp == NULL || self->allelic_state == NULL) {
ret = TSLS_ERR_NO_MEMORY;
goto out;
}
@@ -594,6 +597,7 @@ ancestor_matcher_free(ancestor_matcher_t *self)
tsi_safe_free(self->likelihood_cache);
tsi_safe_free(self->likelihood_nodes);
tsi_safe_free(self->likelihood_nodes_tmp);
+ tsi_safe_free(self->values_tmp);
tsi_safe_free(self->allelic_state);
tsi_safe_free(self->max_likelihood_node);
tsi_safe_free(self->traceback);
@@ -601,6 +605,110 @@ ancestor_matcher_free(ancestor_matcher_t *self)
return 0;
}
+int
+ancestor_matcher_set_pruning(ancestor_matcher_t *self, int mode, double parameter)
+{
+ int ret = 0;
+
+ if (mode == TSLS_PRUNE_NONE) {
+ parameter = 0;
+ } else if (mode == TSLS_PRUNE_RELATIVE) {
+ if (!(parameter >= 0 && parameter <= 1)) {
+ ret = TSLS_ERR_BAD_PRUNING;
+ goto out;
+ }
+ } else if (mode == TSLS_PRUNE_TOP_N) {
+ if (!(parameter >= 1)) {
+ ret = TSLS_ERR_BAD_PRUNING;
+ goto out;
+ }
+ } else {
+ ret = TSLS_ERR_BAD_PRUNING;
+ goto out;
+ }
+ self->pruning_mode = mode;
+ self->pruning_parameter = parameter;
+out:
+ return ret;
+}
+
+static int
+cmp_double(const void *a, const void *b)
+{
+ const double x = *(const double *) a;
+ const double y = *(const double *) b;
+ return (x > y) - (x < y);
+}
+
+/* Copy the current likelihood values into values_tmp, sorted. */
+static void
+ancestor_matcher_sort_values(ancestor_matcher_t *self)
+{
+ int j;
+
+ for (j = 0; j < self->num_likelihood_nodes; j++) {
+ self->values_tmp[j] = self->likelihood[self->likelihood_nodes[j]];
+ }
+ qsort(self->values_tmp, (size_t) self->num_likelihood_nodes, sizeof(double),
+ cmp_double);
+}
+
+/* Apply the experimental pruning, giving pruned nodes the value
+ * likelihood_threshold. The values must be normalised. */
+static void
+ancestor_matcher_prune(ancestor_matcher_t *self)
+{
+ double *restrict L = self->likelihood;
+ const tsk_id_t *restrict L_nodes = self->likelihood_nodes;
+ const int num_likelihood_nodes = self->num_likelihood_nodes;
+ double max_L, cutoff;
+ int j, n;
+
+ if (self->pruning_mode == TSLS_PRUNE_NONE || num_likelihood_nodes == 0) {
+ return;
+ }
+ if (self->pruning_mode == TSLS_PRUNE_RELATIVE) {
+ max_L = 0;
+ for (j = 0; j < num_likelihood_nodes; j++) {
+ max_L = TSK_MAX(max_L, L[L_nodes[j]]);
+ }
+ cutoff = self->pruning_parameter * max_L;
+ } else {
+ n = (int) self->pruning_parameter;
+ if (num_likelihood_nodes <= n) {
+ return;
+ }
+ ancestor_matcher_sort_values(self);
+ /* Keep values >= the nth largest (ties at the cutoff are kept) */
+ cutoff = self->values_tmp[num_likelihood_nodes - n];
+ }
+ for (j = 0; j < num_likelihood_nodes; j++) {
+ if (L[L_nodes[j]] < cutoff) {
+ L[L_nodes[j]] = self->likelihood_threshold;
+ }
+ }
+}
+
+/* Count the number of distinct likelihood values at this site. */
+static void
+ancestor_matcher_count_distinct(ancestor_matcher_t *self)
+{
+ int j;
+ size_t num_distinct;
+
+ if (!(self->flags & TSLS_COUNT_DISTINCT) || self->num_likelihood_nodes == 0) {
+ return;
+ }
+ ancestor_matcher_sort_values(self);
+ num_distinct = 1;
+ for (j = 1; j < self->num_likelihood_nodes; j++) {
+ if (self->values_tmp[j] != self->values_tmp[j - 1]) {
+ num_distinct++;
+ }
+ }
+ self->total_distinct_values += num_distinct;
+}
+
static inline void
ancestor_matcher_add_likelihood(ancestor_matcher_t *self, tsk_id_t u, double value)
{
@@ -1177,6 +1285,8 @@ ancestor_matcher_process_site_viterbi(
u = L_nodes[j];
L[u] = TSK_MAX(L[u] / max_L, self->likelihood_threshold);
}
+ ancestor_matcher_prune(self);
+ ancestor_matcher_count_distinct(self);
ret = ancestor_matcher_store_traceback(self, site);
if (ret != 0) {
goto out;
@@ -1232,6 +1342,7 @@ ancestor_matcher_process_site_forward(ancestor_matcher_t *self, const tsk_id_t s
u = L_nodes[j];
L[u] = TSK_MAX(L[u] / normalisation_factor, self->likelihood_threshold);
}
+ ancestor_matcher_prune(self);
*previous_total = ancestor_matcher_total_likelihood(self);
ret = compressed_matrix_store_site(output, site, normalisation_factor,
self->num_likelihood_nodes, L_nodes, L);
@@ -1279,6 +1390,7 @@ ancestor_matcher_process_site_backward(ancestor_matcher_t *self, const tsk_id_t
L[u] = TSK_MAX(
x / transition->normalisation_factor, self->likelihood_threshold);
}
+ ancestor_matcher_prune(self);
}
ancestor_matcher_insert_mutation_likelihoods(self, site);
ret = compressed_matrix_store_site(output, site, forward_normalisation_factor[site],
@@ -1502,6 +1614,7 @@ ancestor_matcher_reset_traceback(ancestor_matcher_t *self)
tsi_blkalloc_reset(&self->traceback_allocator);
}
self->total_traceback_size = 0;
+ self->total_distinct_values = 0;
out:
return ret;
}
@@ -1590,6 +1703,15 @@ ancestor_matcher_get_mean_traceback_size(ancestor_matcher_t *self)
return (double) self->total_traceback_size / ((double) self->num_sites);
}
+double
+ancestor_matcher_get_mean_num_distinct_values(ancestor_matcher_t *self)
+{
+ if (self->num_sites == 0) {
+ return 0;
+ }
+ return (double) self->total_distinct_values / ((double) self->num_sites);
+}
+
size_t
ancestor_matcher_get_total_memory(ancestor_matcher_t *self)
{
diff --git a/tsls/lib/tsls.h b/tsls/lib/tsls.h
index acd666d..6f12fe4 100644
--- a/tsls/lib/tsls.h
+++ b/tsls/lib/tsls.h
@@ -36,6 +36,15 @@
/* Matcher flags */
#define TSLS_EXTENDED_CHECKS (1 << 0)
#define TSLS_DISABLE_WEIGHT_BY_N (1 << 1)
+#define TSLS_COUNT_DISTINCT (1 << 2)
+
+/* Experimental pruning modes. After normalisation at each site, pruned
+ * nodes are given the value likelihood_threshold. */
+#define TSLS_PRUNE_NONE 0
+/* Prune nodes with likelihood < parameter * max likelihood */
+#define TSLS_PRUNE_RELATIVE 1
+/* Prune all but the parameter nodes with the largest likelihoods */
+#define TSLS_PRUNE_TOP_N 2
typedef int8_t allele_t;
typedef tsk_id_t coordinate_t;
@@ -118,6 +127,8 @@ typedef struct {
size_t num_sites;
/* Input LS model rates */
double likelihood_threshold;
+ int pruning_mode;
+ double pruning_parameter;
double *recombination_rate;
double *mismatch_rate;
/* The quintuply linked tree */
@@ -145,6 +156,11 @@ typedef struct {
node_state_list_t *traceback;
tsi_blkalloc_t traceback_allocator;
size_t total_traceback_size;
+ /* The total number of distinct likelihood values over sites, if
+ * TSLS_COUNT_DISTINCT is set. */
+ size_t total_distinct_values;
+ /* Scratch buffer for values */
+ double *values_tmp;
size_t traceback_block_size;
size_t traceback_realloc_size;
} ancestor_matcher_t;
@@ -163,6 +179,7 @@ size_t compressed_matrix_get_total_values(const compressed_matrix_t *self);
int ancestor_matcher_alloc(ancestor_matcher_t *self,
const matcher_indexes_t *matcher_indexes, const double *recombination_rate,
const double *mismatch_rate, double likelihood_threshold, int flags);
+int ancestor_matcher_set_pruning(ancestor_matcher_t *self, int mode, double parameter);
int ancestor_matcher_free(ancestor_matcher_t *self);
int ancestor_matcher_find_path(ancestor_matcher_t *self, tsk_id_t start, tsk_id_t end,
const allele_t *haplotype, allele_t *matched_haplotype, size_t *path_length,
@@ -173,6 +190,7 @@ int ancestor_matcher_backward(ancestor_matcher_t *self, const allele_t *haplotyp
const double *forward_normalisation_factor, compressed_matrix_t *output);
int ancestor_matcher_print_state(ancestor_matcher_t *self, FILE *out);
double ancestor_matcher_get_mean_traceback_size(ancestor_matcher_t *self);
+double ancestor_matcher_get_mean_num_distinct_values(ancestor_matcher_t *self);
size_t ancestor_matcher_get_total_memory(ancestor_matcher_t *self);
#define tsi_safe_free(pointer) \
diff --git a/tsls/tests/dense.py b/tsls/tests/dense.py
index 82a66d3..90b1141 100644
--- a/tsls/tests/dense.py
+++ b/tsls/tests/dense.py
@@ -3,10 +3,13 @@
tree sequence, used as a reference for the tree-based engine.
The states at a site are the nodes in the tree at that site (nodes with a
-parent or at least one child). Nodes entering the tree have probability
-zero, and so can only be reached by recombination. The probability of
-leaving a node that leaves the tree is only the probability of
-recombination.
+parent or at least one child). We can only continue copying a node from one
+site to the next if it is in the tree over the whole interval between them
+(in every tree from the tree of the previous site to the tree of this one);
+otherwise reaching it again requires a recombination. Nodes entering the
+tree have probability zero, and so can only be reached by recombination.
+Recombination redistributes the total over all states at the previous site,
+including nodes that are no longer in the tree.
"""
import numpy as np
@@ -14,21 +17,24 @@
def node_states(ts, alleles=None):
"""
- Return the (A, present) tuple of (num_sites, num_nodes) arrays, where
- A[j, u] is the allele index of node u at site j and present[j, u] is
- True if node u is in the tree at site j. If alleles is None, the ancestral
- state is 0 and every derived state is 1.
+ Return the (A, present, continuous) tuple of (num_sites, num_nodes)
+ arrays, where A[j, u] is the allele index of node u at site j,
+ present[j, u] is True if node u is in the tree at site j, and
+ continuous[j, u] is True if node u is in every tree between site j - 1
+ and site j (continuous[0] = present[0]). If alleles is None, the
+ ancestral state is 0 and every derived state is 1.
"""
A = np.zeros((ts.num_sites, ts.num_nodes), dtype=np.int8)
present = np.zeros((ts.num_sites, ts.num_nodes), dtype=bool)
+ tree_index = np.zeros(ts.num_sites, dtype=int)
+ in_tree = np.zeros((ts.num_trees, ts.num_nodes), dtype=bool)
def encode(state, default):
return default if alleles is None else alleles.index(state)
for tree in ts.trees():
- in_tree = [
- tree.parent(u) != -1 or tree.num_children(u) > 0 for u in range(ts.num_nodes)
- ]
+ for u in range(ts.num_nodes):
+ in_tree[tree.index, u] = tree.parent(u) != -1 or tree.num_children(u) > 0
for site in tree.sites():
state = {}
for mutation in site.mutations:
@@ -39,8 +45,13 @@ def encode(state, default):
while v != -1 and v not in state:
v = tree.parent(v)
A[site.id, u] = ancestral if v == -1 else state[v]
- present[site.id, u] = in_tree[u]
- return A, present
+ present[site.id] = in_tree[tree.index]
+ tree_index[site.id] = tree.index
+ continuous = present.copy()
+ for j in range(1, ts.num_sites):
+ trees = in_tree[tree_index[j - 1] : tree_index[j] + 1]
+ continuous[j] = np.all(trees, axis=0)
+ return A, present, continuous
def emission(A_site, h_site, mu, num_alleles):
@@ -48,7 +59,7 @@ def emission(A_site, h_site, mu, num_alleles):
return np.where(match, 1 - (num_alleles - 1) * mu, mu)
-def forward(A, present, h, rho, mu, num_alleles, n, threshold=0):
+def forward(A, present, continuous, h, rho, mu, num_alleles, n, threshold=0):
"""
Return the (F, c) tuple of normalised forward probabilities and
normalisation factors.
@@ -58,11 +69,8 @@ def forward(A, present, h, rho, mu, num_alleles, n, threshold=0):
c = np.zeros(m)
f = present[0].astype(float)
for j in range(m):
- # Recombination redistributes the total over all states at the
- # previous site, including nodes that are not in the tree at this
- # site.
total = np.sum(f)
- f = np.where(present[j], f, 0)
+ f = np.where(continuous[j], f, 0)
f = (f * (1 - rho[j]) + rho[j] / n * total) * emission(
A[j], h[j], mu[j], num_alleles
)
@@ -73,7 +81,7 @@ def forward(A, present, h, rho, mu, num_alleles, n, threshold=0):
return F, c
-def backward(A, present, h, rho, mu, num_alleles, n, c, threshold=0):
+def backward(A, present, continuous, h, rho, mu, num_alleles, n, c, threshold=0):
"""
Return the backward probabilities, scaled by the forward normalisation
factors c.
@@ -84,7 +92,7 @@ def backward(A, present, h, rho, mu, num_alleles, n, c, threshold=0):
total = 0
for j in range(m - 1, -1, -1):
if j < m - 1:
- b = np.where(present[j], b, 0)
+ b = np.where(continuous[j + 1], b, 0)
b = ((1 - rho[j + 1]) * b + rho[j + 1] * total / n) / c[j + 1]
b = np.where(present[j], np.maximum(b, threshold), 0)
B[j] = b
@@ -93,7 +101,7 @@ def backward(A, present, h, rho, mu, num_alleles, n, c, threshold=0):
return B
-def viterbi_log_likelihood(A, present, h, rho, mu, num_alleles, n):
+def viterbi_log_likelihood(A, present, continuous, h, rho, mu, num_alleles, n):
"""
Return the log likelihood of the most likely path, where staying on a
node has probability (1 - rho + rho / n) and switching to a given node
@@ -103,7 +111,7 @@ def viterbi_log_likelihood(A, present, h, rho, mu, num_alleles, n):
v = present[0].astype(float)
log_likelihood = 0
for j in range(m):
- v = np.where(present[j], v, 0)
+ v = np.where(continuous[j], v, 0)
v = np.maximum(v * (1 - rho[j] + rho[j] / n), rho[j] / n)
v = np.where(present[j], v * emission(A[j], h[j], mu[j], num_alleles), 0)
max_v = np.max(v)
@@ -112,15 +120,17 @@ def viterbi_log_likelihood(A, present, h, rho, mu, num_alleles, n):
return log_likelihood
-def path_log_likelihood(A, present, h, rho, mu, num_alleles, n, path):
+def path_log_likelihood(A, present, continuous, h, rho, mu, num_alleles, n, path):
"""
Return the log likelihood of the specified path (the node copied at
- each site) under the same model as viterbi_log_likelihood.
+ each site) under the same model as viterbi_log_likelihood. Copying the
+ same node at consecutive sites counts as a switch if the node is not in
+ the tree over the whole interval between them.
"""
log_likelihood = 0
for j, u in enumerate(path):
assert present[j, u]
- if j == 0 or path[j - 1] == u:
+ if j == 0 or (path[j - 1] == u and continuous[j, u]):
p_t = 1 - rho[j] + rho[j] / n
else:
p_t = rho[j] / n
diff --git a/tsls/tests/test_matching.py b/tsls/tests/test_matching.py
index 05c6fec..59a8928 100644
--- a/tsls/tests/test_matching.py
+++ b/tsls/tests/test_matching.py
@@ -178,11 +178,54 @@ def isolated_root_ts():
return finalise(tables)
+def gap_ts():
+ # Node 3 is in the left and right trees but not in the middle tree, which
+ # has no sites, so copying node 3 across the middle tree requires a
+ # recombination. Node 4 is only in the middle tree, and so is never a
+ # state at a site.
+ #
+ # 2.00┊ 5 ┊ 5 ┊ 5 ┊
+ # ┊ ┏━┻┓ ┊ ┏━┻┓ ┊ ┏━┻┓ ┊
+ # 1.50┊ ┃ ┃ ┊ 4 ┃ ┊ ┃ ┃ ┊
+ # ┊ ┃ ┃ ┊ ┏┻┓ ┃ ┊ ┃ ┃ ┊
+ # 1.00┊ 3 ┃ ┊ ┃ ┃ ┃ ┊ 3 ┃ ┊
+ # ┊ ┏┻┓ ┃ ┊ ┃ ┃ ┃ ┊ ┏┻┓ ┃ ┊
+ # 0.00┊ 0 1 2 ┊ 0 1 2 ┊ 0 1 2 ┊
+ # 0 4 8 12
+ tables = tskit.TableCollection(sequence_length=12)
+ for t in [0, 0, 0, 1, 1.5, 2]:
+ tables.nodes.add_row(flags=tskit.NODE_IS_SAMPLE if t == 0 else 0, time=t)
+ for left, right, parent, child in [
+ (0, 4, 3, 0),
+ (0, 4, 3, 1),
+ (8, 12, 3, 0),
+ (8, 12, 3, 1),
+ (4, 8, 4, 0),
+ (4, 8, 4, 1),
+ (0, 4, 5, 3),
+ (8, 12, 5, 3),
+ (4, 8, 5, 4),
+ (0, 12, 5, 2),
+ ]:
+ tables.edges.add_row(left, right, parent, child)
+ add_mutations(
+ tables,
+ [
+ (1, "A", [(3, "C")]),
+ (3, "G", [(0, "T"), (2, "A")]),
+ (9, "T", [(3, "G"), (1, "A")]),
+ (11, "C", [(5, "A"), (0, "G")]),
+ ],
+ )
+ return finalise(tables)
+
+
EXAMPLES = {
"single_tree": single_tree_ts,
"two_trees": two_tree_ts,
"forest": forest_ts,
"isolated_root": isolated_root_ts,
+ "gap": gap_ts,
}
ALLELES = ACGT + ["-"]
PARAMS = [(1e-2, 1e-2), (0.2, 0.05), (1e-4, 1e-3)]
@@ -241,13 +284,13 @@ def path_by_site(ts, left, right, parent):
@pytest.fixture(scope="module", params=list(EXAMPLES))
def example(request):
ts = EXAMPLES[request.param]()
- A, present = dense.node_states(ts, ALLELES)
- return ts, A, present
+ A, present, continuous = dense.node_states(ts, ALLELES)
+ return ts, A, present, continuous
class TestExamples:
def test_node_states(self, example):
- ts, A, present = example
+ ts, A, present, continuous = example
G = ts.genotype_matrix(isolated_as_missing=False, alleles=tuple(ALLELES))
np.testing.assert_array_equal(A[:, ts.samples()], G)
assert np.any(np.bincount(ts.mutations_site) > 1)
@@ -257,7 +300,7 @@ def test_node_states(self, example):
@pytest.mark.parametrize(("rho", "mu"), PARAMS)
class TestAgainstDense:
def test_viterbi(self, example, weight_by_n, rho, mu):
- ts, A, present = example
+ ts, A, present, continuous = example
am, n = make_matcher(ts, rho, mu, weight_by_n)
m = ts.num_sites
rho_a = np.full(m, rho)
@@ -269,33 +312,35 @@ def test_viterbi(self, example, weight_by_n, rho, mu):
np.testing.assert_array_equal(match, A[np.arange(m), path])
assert np.all(present[np.arange(m), path])
value = dense.path_log_likelihood(
- A, present, h, rho_a, mu_a, len(ALLELES), n, path
+ A, present, continuous, h, rho_a, mu_a, len(ALLELES), n, path
)
optimum = dense.viterbi_log_likelihood(
- A, present, h, rho_a, mu_a, len(ALLELES), n
+ A, present, continuous, h, rho_a, mu_a, len(ALLELES), n
)
assert value == pytest.approx(optimum, rel=1e-9)
def test_forward_backward(self, example, weight_by_n, rho, mu):
- ts, A, present = example
+ ts, A, present, continuous = example
am, n = make_matcher(ts, rho, mu, weight_by_n)
m = ts.num_sites
rho_a = np.full(m, rho)
mu_a = np.full(m, mu)
for h in queries(ts, A, present):
fm = am.forward_matrix(h)
- F, c = dense.forward(A, present, h, rho_a, mu_a, len(ALLELES), n)
+ F, c = dense.forward(A, present, continuous, h, rho_a, mu_a, len(ALLELES), n)
np.testing.assert_allclose(fm.normalisation_factor, c, rtol=1e-12)
np.testing.assert_allclose(fm.decode(), F, rtol=1e-12, atol=1e-300)
assert fm.log_likelihood == pytest.approx(np.sum(np.log(c)))
bm = am.backward_matrix(h, fm.normalisation_factor)
- B = dense.backward(A, present, h, rho_a, mu_a, len(ALLELES), n, c)
+ B = dense.backward(
+ A, present, continuous, h, rho_a, mu_a, len(ALLELES), n, c
+ )
np.testing.assert_allclose(bm.decode(), B, rtol=1e-12, atol=1e-300)
np.testing.assert_allclose(np.sum(F * B, axis=1), 1)
def test_likelihood_threshold(self, example, weight_by_n, rho, mu):
- ts, A, present = example
+ ts, A, present, continuous = example
threshold = 1e-3
am, n = make_matcher(ts, rho, mu, weight_by_n, likelihood_threshold=threshold)
m = ts.num_sites
@@ -304,12 +349,29 @@ def test_likelihood_threshold(self, example, weight_by_n, rho, mu):
for h in queries(ts, A, present):
fm = am.forward_matrix(h)
F, c = dense.forward(
- A, present, h, rho_a, mu_a, len(ALLELES), n, threshold=threshold
+ A,
+ present,
+ continuous,
+ h,
+ rho_a,
+ mu_a,
+ len(ALLELES),
+ n,
+ threshold=threshold,
)
np.testing.assert_allclose(fm.decode(), F, rtol=1e-12)
bm = am.backward_matrix(h, fm.normalisation_factor)
B = dense.backward(
- A, present, h, rho_a, mu_a, len(ALLELES), n, c, threshold=threshold
+ A,
+ present,
+ continuous,
+ h,
+ rho_a,
+ mu_a,
+ len(ALLELES),
+ n,
+ c,
+ threshold=threshold,
)
np.testing.assert_allclose(bm.decode(), B, rtol=1e-12)
match = np.zeros(m, dtype=np.int8)
@@ -319,19 +381,38 @@ def test_likelihood_threshold(self, example, weight_by_n, rho, mu):
class TestViterbiPaths:
+ def test_gap_requires_recombination(self):
+ # Copying node 3 across the middle tree, where it is not in the tree,
+ # needs two switches, so a node in every tree is preferred.
+ ts = gap_ts()
+ A, _, _ = dense.node_states(ts, ALLELES)
+ am, _ = make_matcher(ts, 1e-4, 1e-2, True)
+ h = A[:, 3]
+ match = np.zeros(ts.num_sites, dtype=np.int8)
+ _, _, parent = am.find_path(h, 0, ts.num_sites, match)
+ assert 3 not in parent
+ # With a high recombination rate, we copy node 3 in two segments.
+ am, _ = make_matcher(ts, 0.3, 1e-3, True)
+ left, right, parent = am.find_path(h, 0, ts.num_sites, match)
+ # Breakpoints are at site positions: the first site after the gap.
+ assert list(parent) == [3, 3]
+ assert list(left) == [9, 0]
+ np.testing.assert_array_equal(match, h)
+
@pytest.mark.parametrize("name", list(EXAMPLES))
def test_exact_copy(self, name):
# Each node that is in every tree and has a unique haplotype is
# copied exactly with no recombination.
ts = EXAMPLES[name]()
- A, present = dense.node_states(ts, ALLELES)
+ A, _, continuous = dense.node_states(ts, ALLELES)
am, _ = make_matcher(ts, 1e-4, 1e-3, True)
m = ts.num_sites
+ always = np.all(continuous, axis=0)
for u in range(ts.num_nodes):
h = A[:, u]
- if not np.all(present[:, u]):
+ if not always[u]:
continue
- num_same = np.sum(np.all(A == h[:, None], axis=0) & np.all(present, axis=0))
+ num_same = np.sum(np.all(A == h[:, None], axis=0) & always)
if num_same > 1:
continue
match = np.zeros(m, dtype=np.int8)
@@ -344,7 +425,7 @@ def test_exact_copy(self, name):
def test_two_tree_recombinant(self):
# Copy node 4 (only in the left tree) then node 7 (only in the right)
ts = two_tree_ts()
- A, _ = dense.node_states(ts, ALLELES)
+ A, _, _ = dense.node_states(ts, ALLELES)
h = np.concatenate([A[:3, 4], A[3:, 7]])
am, _ = make_matcher(ts, 1e-2, 1e-3, True)
match = np.zeros(ts.num_sites, dtype=np.int8)
@@ -357,7 +438,7 @@ def test_two_tree_recombinant(self):
def test_isolated_node_never_copied(self):
ts = isolated_root_ts()
- A, present = dense.node_states(ts, ALLELES)
+ A, present, _ = dense.node_states(ts, ALLELES)
assert not np.any(present[:, 0])
am, _ = make_matcher(ts, 0.2, 0.05, True)
for h in queries(ts, A, present):
@@ -367,7 +448,7 @@ def test_isolated_node_never_copied(self):
def test_start_end(self):
ts = two_tree_ts()
- A, _ = dense.node_states(ts, ALLELES)
+ A, _, _ = dense.node_states(ts, ALLELES)
h = A[:, 0].copy()
h[0] = -1
h[-1] = -1
@@ -466,7 +547,7 @@ def test_reuse_matcher(self):
# Running the algorithms repeatedly on the same matcher gives the
# same results.
ts = two_tree_ts()
- A, present = dense.node_states(ts, ALLELES)
+ A, present, _ = dense.node_states(ts, ALLELES)
am, _ = make_matcher(ts, 0.2, 0.05, True)
h = queries(ts, A, present)[-1]
m = ts.num_sites
@@ -491,3 +572,95 @@ def test_compressed_matrix(self):
assert len(nodes) == len(values) > 0
D = fm.decode([0, 6])
assert D.shape == (ts.num_sites, 2)
+
+
+class TestPruning:
+ def run_all(self, ts, h, **kwargs):
+ m = ts.num_sites
+ mi = tsls.MatcherIndexes(ts, alleles=ALLELES)
+ am = tsls.AncestorMatcher(
+ mi, np.full(m, 0.05), np.full(m, 0.02), extended_checks=True, **kwargs
+ )
+ match = np.zeros(m, dtype=np.int8)
+ path = am.find_path(h, 0, m, match)
+ fm = am.forward_matrix(h)
+ bm = am.backward_matrix(h, fm.normalisation_factor)
+ return am, path, match, fm.decode(), bm.decode()
+
+ @pytest.mark.parametrize("name", list(EXAMPLES))
+ @pytest.mark.parametrize("pruning", [("relative", 0), ("top_n", 1000)])
+ def test_weak_pruning_is_exact(self, name, pruning):
+ ts = EXAMPLES[name]()
+ A, present, _ = dense.node_states(ts, ALLELES)
+ for h in queries(ts, A, present):
+ _, path1, match1, F1, B1 = self.run_all(ts, h)
+ _, path2, match2, F2, B2 = self.run_all(ts, h, pruning=pruning)
+ for x, y in zip(path1, path2):
+ np.testing.assert_array_equal(x, y)
+ np.testing.assert_array_equal(match1, match2)
+ np.testing.assert_array_equal(F1, F2)
+ np.testing.assert_array_equal(B1, B2)
+
+ @pytest.mark.parametrize("pruning", [("relative", 0.5), ("top_n", 1)])
+ def test_strong_pruning_reduces_traceback(self, pruning):
+ ts = two_tree_ts()
+ A, present, _ = dense.node_states(ts, ALLELES)
+ h = queries(ts, A, present)[-2]
+ am1, *_ = self.run_all(ts, h)
+ size1 = am1.mean_traceback_size
+ am2, *_ = self.run_all(ts, h, pruning=pruning)
+ assert am2.mean_traceback_size < size1
+
+ @pytest.mark.parametrize("name", list(EXAMPLES))
+ @pytest.mark.parametrize("weight_by_n", [True, False])
+ def test_lossless_floor(self, name, weight_by_n):
+ # Values below t = (rho / n) / (1 - rho + rho / n) are beaten by
+ # recombination at the next site, so flooring at t does not change
+ # the Viterbi likelihood.
+ ts = EXAMPLES[name]()
+ A, present, continuous = dense.node_states(ts, ALLELES)
+ rho, mu = 0.05, 0.02
+ n = ts.num_nodes if weight_by_n else 1
+ threshold = (rho / n) / (1 - rho + rho / n)
+ m = ts.num_sites
+ am, _ = make_matcher(
+ ts, rho, mu, weight_by_n, likelihood_threshold=threshold * (1 - 1e-12)
+ )
+ rho_a = np.full(m, rho)
+ mu_a = np.full(m, mu)
+ for h in queries(ts, A, present):
+ match = np.zeros(m, dtype=np.int8)
+ path = path_by_site(ts, *am.find_path(h, 0, m, match))
+ value = dense.path_log_likelihood(
+ A, present, continuous, h, rho_a, mu_a, len(ALLELES), n, path
+ )
+ optimum = dense.viterbi_log_likelihood(
+ A, present, continuous, h, rho_a, mu_a, len(ALLELES), n
+ )
+ assert value == pytest.approx(optimum, rel=1e-9)
+
+ def test_count_distinct(self):
+ ts = two_tree_ts()
+ A, present, _ = dense.node_states(ts, ALLELES)
+ h = queries(ts, A, present)[-2]
+ am, *_ = self.run_all(ts, h, count_distinct=True)
+ assert 0 < am.mean_num_distinct_values <= am.mean_traceback_size
+ am, *_ = self.run_all(ts, h)
+ assert am.mean_num_distinct_values == 0
+
+ @pytest.mark.parametrize(
+ "pruning", [("relative", 2), ("relative", -1), ("top_n", 0), ("top_n", 0.5)]
+ )
+ def test_bad_pruning(self, pruning):
+ ts = single_tree_ts()
+ mi = tsls.MatcherIndexes(ts, alleles=ALLELES)
+ m = ts.num_sites
+ with pytest.raises(tsls.LibraryError, match="pruning"):
+ tsls.AncestorMatcher(mi, np.zeros(m), np.zeros(m), pruning=pruning)
+
+ def test_unknown_pruning_mode(self):
+ ts = single_tree_ts()
+ mi = tsls.MatcherIndexes(ts, alleles=ALLELES)
+ m = ts.num_sites
+ with pytest.raises(ValueError, match="Unknown pruning"):
+ tsls.AncestorMatcher(mi, np.zeros(m), np.zeros(m), pruning=("x", 1))
diff --git a/tsls/tsls/matching.py b/tsls/tsls/matching.py
index 1fa0c26..feb0872 100644
--- a/tsls/tsls/matching.py
+++ b/tsls/tsls/matching.py
@@ -106,23 +106,34 @@ def decode(self, nodes=None):
"""
Return the dense (num_sites, len(nodes)) array of values for the
specified nodes (default: all nodes). Nodes that are not in the tree
- at a site have value 0. This is intended for small examples.
+ at a site have value 0.
"""
+ N = self.ts.num_nodes
if nodes is None:
- nodes = np.arange(self.ts.num_nodes)
+ nodes = np.arange(N)
nodes = np.asarray(nodes, dtype=np.int32)
D = np.zeros((self.num_sites, len(nodes)))
for tree in self.ts.trees():
+ # The parent array has an extra entry for the virtual root, which
+ # is the parent of the roots (index -1) and never has a value.
+ parent = tree.parent_array
+ in_tree = (parent[:N] != -1) | (tree.num_children_array[:N] > 0)
for site in tree.sites():
site_nodes, site_values = self.get_site(site.id)
- value = dict(zip(site_nodes.tolist(), site_values.tolist()))
- for j, u in enumerate(nodes.tolist()):
- if tree.parent(u) == -1 and tree.num_children(u) == 0:
- continue
- v = u
- while v not in value:
- v = tree.parent(v)
- D[site.id, j] = value[v]
+ value = np.full(N + 1, np.nan)
+ value[site_nodes] = site_values
+ # Each node takes the value of its nearest ancestor with a
+ # value: at each step, copy values from the ancestor and move
+ # up a level, so this takes as many steps as the tree is deep.
+ ancestor = parent.copy()
+ unset = np.where(in_tree & np.isnan(value[:N]))[0]
+ while len(unset) > 0:
+ if np.any(ancestor[unset] == -1):
+ raise ValueError("Node in tree with no stored ancestor")
+ value[unset] = value[ancestor[unset]]
+ ancestor[unset] = parent[ancestor[unset]]
+ unset = unset[np.isnan(value[unset])]
+ D[site.id] = np.where(in_tree[nodes], value[nodes], 0)
return D
@@ -131,8 +142,18 @@ class AncestorMatcher(_tsls.AncestorMatcher):
Runs the Viterbi, forward and backward algorithms for haplotypes against
the tree sequence in the specified MatcherIndexes, using the specified
per-site recombination and mismatch probabilities.
+
+ After normalisation at each site, values below likelihood_threshold are
+ set to it. The experimental ``pruning`` option also sets the values of
+ some nodes to likelihood_threshold: either ``("relative", f)``, for
+ nodes with values less than f times the maximum, or ``("top_n", n)``,
+ for all but the n nodes with the largest values. If ``count_distinct``
+ is True, the mean number of distinct values per site in Viterbi is
+ recorded in ``mean_num_distinct_values``.
"""
+ PRUNING_MODES = {"relative": 1, "top_n": 2}
+
def __init__(
self,
matcher_indexes,
@@ -142,8 +163,16 @@ def __init__(
likelihood_threshold=None,
weight_by_n=None,
extended_checks=False,
+ pruning=None,
+ count_distinct=False,
):
- kwargs = {"extended_checks": extended_checks}
+ kwargs = {"extended_checks": extended_checks, "count_distinct": count_distinct}
+ if pruning is not None:
+ mode, parameter = pruning
+ if mode not in self.PRUNING_MODES:
+ raise ValueError(f"Unknown pruning mode {mode!r}")
+ kwargs["pruning_mode"] = self.PRUNING_MODES[mode]
+ kwargs["pruning_parameter"] = parameter
if likelihood_threshold is not None:
kwargs["likelihood_threshold"] = likelihood_threshold
if weight_by_n is not None:
diff --git a/verification/README.md b/verification/README.md
new file mode 100644
index 0000000..193281d
--- /dev/null
+++ b/verification/README.md
@@ -0,0 +1,83 @@
+# Statistical validation of tsls
+
+`verification.py` runs empirical validations of the tsls HMM engine on
+ARGs simulated with msprime, and writes plots and CSV files. It is
+modelled on msprime's `verification.py`.
+
+These are not unit tests. They don't make hard assertions, and they are
+not run in CI. They are meant to give you a feel for how the engine
+behaves statistically, and to catch problems that only show up on
+realistic ARGs.
+
+```
+uv sync
+uv run python verification.py --list # list the tests
+uv run python verification.py -t 4 # run everything on 4 processes
+uv run python verification.py test_calibration_default
+uv run python verification.py -c HeldOutThreading
+```
+
+Output goes to `tmp__NOBACKUP__///` (`-d` changes the base
+directory). Each test takes a few minutes on one core.
+
+## Calibration under the model (`ModelCalibration`)
+
+These tests simulate queries from the HMM itself:
+
+1. Sample a copying path exactly from the engine's prior over paths on an
+ msprime ARG. This uses a backward pass with no data, then forward
+ sampling, so it allows for nodes entering and leaving the tree.
+2. Add mismatches using the engine's emission model.
+
+Because the data come from the model, the forward-backward posteriors
+should be calibrated.
+
+- **`reliability.png`**: (site, node) pairs are binned by posterior
+ probability. The plot shows the fraction in each bin where the node is
+ the true one, with 95% intervals. The points should lie on y = x.
+- **`credible_sets.png`**: the smallest set of nodes reaching each
+ posterior level should contain the true node at about that rate. Set
+ sizes show how uncertain the copying target is. Nodes with identical
+ haplotypes over a region can't be told apart.
+- **`decoding.png`** (from the `decoding_accuracy` tests): per-site accuracy
+ of Viterbi and posterior-max decoding, the mean posterior of the true
+ node, and Viterbi against true switch counts, as μ or ρ varies.
+
+With `weight_by_n=False` the prior over paths is an unnormalised measure.
+We sample from it exactly, so the posteriors should still be calibrated.
+
+## Held-out sample threading (`HeldOutThreading`)
+
+A sample is held out of an msprime simulation, and its haplotype is
+matched against the ARG of the other samples. The "truth" at each site is
+the held-out sample's parent in the full ARG: the node where its lineage
+joins the others, which is the best node to copy. These tests need no
+assumptions about the HMM. They show how well the copying path tracks the
+true genealogy as the mutation rate, recombination rate, sample size and
+HMM ρ vary. The HMM uses sc2ts-style parameters (`k` mismatches cost
+about one recombination, with `weight_by_n=False`).
+
+- **`threading.png`** shows four panels:
+ - the fraction of sites where the Viterbi node is the parent, or within
+ 2 edges of it;
+ - the posterior mass on the parent;
+ - the time error of the Viterbi node;
+ - the number of switches, true and Viterbi.
+- **`breakpoints.png`** shows the distance from each true switch of the
+ parent to the nearest Viterbi switch, and true against Viterbi switch
+ counts.
+
+## Numerics and approximations (`Numerics`)
+
+- **`test_likelihood_threshold`** shows what the likelihood threshold costs
+ and gains: the loss in Viterbi path likelihood, the distance of the
+ posteriors from the exact ones, traceback size, time and threading
+ accuracy.
+- **`test_posterior_normalisation`** shows Σ_u F·B, which should be 1 at
+ every site, and the forward log-likelihood per site, along sequences
+ with up to about 10⁴ sites.
+- **`test_dense_agreement_random_args`** compares the engine with the
+ dense reference (`tsls/tests/dense.py`) on many small random ARGs with
+ random parameters. Errors should be around machine precision.
+- **`test_weight_by_n`** compares threading with `weight_by_n` on and off,
+ with the same per-node switching ratio.
diff --git a/verification/pyproject.toml b/verification/pyproject.toml
new file mode 100644
index 0000000..cf3d4de
--- /dev/null
+++ b/verification/pyproject.toml
@@ -0,0 +1,26 @@
+[project]
+name = "tsls-verification"
+version = "0.0.0"
+description = "Statistical validation of the tsls Li and Stephens HMM engine."
+requires-python = ">=3.11"
+dependencies = [
+ "matplotlib",
+ "msprime",
+ "numpy>=2",
+ "pandas",
+ "tqdm",
+ "tskit>=1.0.0",
+ "tsls",
+]
+
+[tool.uv]
+package = false
+
+[tool.uv.sources]
+tsls = { path = "../tsls", editable = true }
+
+[tool.ruff]
+line-length = 89
+
+[tool.ruff.lint.isort]
+known-first-party = ["dense", "tsls"]
diff --git a/verification/uv.lock b/verification/uv.lock
new file mode 100644
index 0000000..e5adb25
--- /dev/null
+++ b/verification/uv.lock
@@ -0,0 +1,1194 @@
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+revision = 3
+requires-python = ">=3.11"
+resolution-markers = [
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+ { name = "numpy", version = "2.5.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" },
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diff --git a/verification/verification.py b/verification/verification.py
new file mode 100644
index 0000000..257e06b
--- /dev/null
+++ b/verification/verification.py
@@ -0,0 +1,1136 @@
+"""
+Statistical validation of the tsls Li and Stephens HMM engine.
+
+This is not a test suite: it runs empirical validations on simulated ARGs
+and writes plots that help a user get a feel for the statistical
+performance of the engine, rather than making hard assertions. It is
+modelled on msprime's verification.py.
+
+Tests are organised into classes of similar tests, and each test is
+usually a call to a general method with different parameters. Tests must
+be independent and not depend on any shared state within the class, other
+than self.output_dir, which is guaranteed to exist when the test method is
+called. The output directory is //.
+Each test writes one or more plots and a CSV file of the numbers behind
+them. Test method names must be unique across all classes.
+
+To list the available tests:
+
+ uv run python verification.py --list
+
+Run with no arguments to run all tests, with test names to run specific
+tests, or with -c to run all the tests in a class. Use -t to run tests in
+parallel processes.
+"""
+
+import argparse
+import concurrent.futures
+import inspect
+import logging
+import pathlib
+import sys
+import time
+
+import matplotlib
+
+matplotlib.use("Agg")
+
+import msprime
+import numpy as np
+import pandas as pd
+import tqdm
+from matplotlib import pyplot as plt
+
+import tsls
+
+sys.path.insert(
+ 0, str(pathlib.Path(__file__).resolve().parent.parent / "tsls" / "tests")
+)
+import dense
+
+logger = logging.getLogger(__name__)
+
+ALLELES = ("A", "C", "G", "T")
+NUM_ALLELES = len(ALLELES)
+
+
+# ---------------------------------------------------------------------------
+# Helpers
+# ---------------------------------------------------------------------------
+
+
+def simulate_arg(
+ num_samples,
+ sequence_length,
+ recombination_rate,
+ mutation_rate,
+ seed,
+ population_size=1e4,
+):
+ """
+ Simulate a haploid ARG with JC69 mutations (so sites can have several
+ mutations and alleles).
+ """
+ ts = msprime.sim_ancestry(
+ num_samples,
+ ploidy=1,
+ population_size=population_size,
+ sequence_length=sequence_length,
+ recombination_rate=recombination_rate,
+ random_seed=seed,
+ )
+ return msprime.sim_mutations(
+ ts, rate=mutation_rate, model=msprime.JC69(), random_seed=seed
+ )
+
+
+def node_states(ts):
+ """
+ Return the (A, present, continuous) tuple of (num_sites, num_nodes)
+ arrays, where A[j, u] is the allele index of node u at site j,
+ present[j, u] is True if node u is in the tree (has a parent or a child)
+ at site j, and continuous[j, u] is True if node u is in every tree
+ between site j - 1 and site j. This is the vectorised equivalent of
+ dense.node_states.
+ """
+ N = ts.num_nodes
+ A = ts.genotype_matrix(
+ samples=np.arange(N, dtype=np.int32), isolated_as_missing=False, alleles=ALLELES
+ ).astype(np.int8)
+ present = np.zeros((ts.num_sites, N), dtype=bool)
+ continuous = np.zeros((ts.num_sites, N), dtype=bool)
+ position = ts.sites_position
+ # Nodes that have been in every tree since the last site
+ since_last_site = np.ones(N, dtype=bool)
+ for tree in ts.trees():
+ start, stop = np.searchsorted(position, tree.interval)
+ in_tree = (tree.parent_array[:N] != -1) | (tree.num_children_array[:N] > 0)
+ since_last_site &= in_tree
+ if stop > start:
+ present[start:stop] = in_tree
+ continuous[start] = since_last_site
+ continuous[start + 1 : stop] = in_tree
+ since_last_site = in_tree.copy()
+ if ts.num_sites > 0:
+ continuous[0] = present[0]
+ return A, present, continuous
+
+
+def hmm_params(k, num_alleles=NUM_ALLELES):
+ """
+ Return the (mu, rho) tuple for which k mismatches have about the same
+ likelihood as one recombination, with weight_by_n=False (as in sc2ts and
+ benchmarking/engines.py).
+ """
+ mu = 0.0125
+ denom = mu**k + (1 - (num_alleles - 1) * mu) ** k
+ rho = mu**k / denom
+ rho += rho * 0.1
+ return mu, rho
+
+
+def n_weighted_rho(rho, n):
+ """
+ Return the rho for weight_by_n=True with the same ratio of switching to a
+ given node to staying as rho with weight_by_n=False.
+ """
+ return rho / (rho + (1 - rho) / n)
+
+
+def make_matcher(
+ ts,
+ mu,
+ rho,
+ *,
+ weight_by_n=True,
+ likelihood_threshold=None,
+ pruning=None,
+ count_distinct=False,
+ matcher_indexes=None,
+):
+ m = ts.num_sites
+ if matcher_indexes is None:
+ matcher_indexes = tsls.MatcherIndexes(ts, alleles=ALLELES)
+ return tsls.AncestorMatcher(
+ matcher_indexes,
+ np.full(m, rho),
+ np.full(m, mu),
+ weight_by_n=weight_by_n,
+ likelihood_threshold=likelihood_threshold,
+ pruning=pruning,
+ count_distinct=count_distinct,
+ )
+
+
+def viterbi(am, ts, h):
+ """
+ Return the (path, matched) tuple, where path[j] is the node copied at
+ site j.
+ """
+ m = ts.num_sites
+ matched = np.zeros(m, dtype=np.int8)
+ left, _, parent = am.find_path(h.astype(np.int8), 0, m, matched)
+ index = np.argsort(left)
+ segment = np.searchsorted(left[index], ts.sites_position, side="right") - 1
+ return parent[index][segment], matched
+
+
+def posterior(am, h):
+ """
+ Return the (P, log_likelihood) tuple, where P is the dense
+ (num_sites, num_nodes) matrix of posterior probabilities.
+ """
+ fm = am.forward_matrix(h.astype(np.int8))
+ bm = am.backward_matrix(h.astype(np.int8), fm.normalisation_factor)
+ return fm.decode() * bm.decode(), fm.log_likelihood
+
+
+def iter_decoded_sites(cm):
+ """
+ Yield the (site, values) of the specified CompressedMatrix one site at a
+ time, without building the dense matrix (for long sequences). Uses the
+ same approach as CompressedMatrix.decode.
+ """
+ ts = cm.ts
+ N = ts.num_nodes
+ for tree in ts.trees():
+ parent = tree.parent_array
+ in_tree = (parent[:N] != -1) | (tree.num_children_array[:N] > 0)
+ for site in tree.sites():
+ site_nodes, site_values = cm.get_site(site.id)
+ value = np.full(N + 1, np.nan)
+ value[site_nodes] = site_values
+ ancestor = parent.copy()
+ unset = np.where(in_tree & np.isnan(value[:N]))[0]
+ while len(unset) > 0:
+ value[unset] = value[ancestor[unset]]
+ ancestor[unset] = parent[ancestor[unset]]
+ unset = unset[np.isnan(value[unset])]
+ yield site.id, np.where(in_tree, value[:N], 0)
+
+
+def sample_prior_path(present, continuous, rho, n, rng):
+ """
+ Sample a copying path exactly from the engine's prior over paths,
+ p(path) proportional to the product of A_j(u_{j-1}, u_j), where
+ A_j(u, v) = present_j(v) [(1 - rho_j) [u = v] continuous_j(u) + rho_j / n].
+ We first run a backward pass with no data and then sample forwards.
+ """
+ m, N = present.shape
+ beta = np.zeros((m, N))
+ b = present[m - 1].astype(float)
+ beta[m - 1] = b / np.sum(b)
+ for j in range(m - 1, 0, -1):
+ b_next = beta[j]
+ b = present[j - 1] * (
+ (1 - rho[j]) * continuous[j] * b_next + rho[j] / n * np.sum(b_next)
+ )
+ beta[j - 1] = b / np.sum(b)
+ path = np.zeros(m, dtype=np.int32)
+ w = present[0] * beta[0]
+ path[0] = rng.choice(N, p=w / np.sum(w))
+ for j in range(1, m):
+ u = path[j - 1]
+ w = present[j] * rho[j] / n * beta[j]
+ if continuous[j, u]:
+ w[u] += (1 - rho[j]) * beta[j, u]
+ path[j] = rng.choice(N, p=w / np.sum(w))
+ return path
+
+
+def mutate_along_path(A, path, mu, rng):
+ """
+ Return the haplotype obtained by copying the alleles along the path,
+ changing each to each of the other alleles with probability mu (the
+ engine's emission model).
+ """
+ m = len(path)
+ h = A[np.arange(m), path].copy()
+ change = rng.random(m) < (NUM_ALLELES - 1) * mu
+ offset = rng.integers(1, NUM_ALLELES, size=m)
+ h[change] = (h[change] + offset[change]) % NUM_ALLELES
+ return h.astype(np.int8)
+
+
+def tree_distance(parent, u, v):
+ """
+ Return the number of edges between u and v in the tree with the specified
+ parent array, or -1 if they are not connected.
+ """
+ depth = {}
+ x, d = u, 0
+ while x != -1:
+ depth[x] = d
+ x = parent[x]
+ d += 1
+ x, d = v, 0
+ while x != -1:
+ if x in depth:
+ return depth[x] + d
+ x = parent[x]
+ d += 1
+ return -1
+
+
+def num_switches(path):
+ return int(np.sum(path[1:] != path[:-1]))
+
+
+def nearest_distances(true_sites, inferred_sites):
+ """
+ Return the distance (in sites) from each of the true switch sites to the
+ nearest inferred switch site, or NaN if there are none.
+ """
+ if len(inferred_sites) == 0:
+ return np.full(len(true_sites), np.nan)
+ inferred_sites = np.sort(inferred_sites)
+ distances = []
+ for s in true_sites:
+ k = np.searchsorted(inferred_sites, s)
+ candidates = inferred_sites[max(k - 1, 0) : k + 1]
+ distances.append(np.min(np.abs(candidates - s)))
+ return np.array(distances, dtype=float)
+
+
+# ---------------------------------------------------------------------------
+# Test infrastructure
+# ---------------------------------------------------------------------------
+
+
+class Test:
+ """
+ The superclass of all test classes. self.output_dir is set and exists
+ when a test method is called.
+ """
+
+ output_dir = None
+
+ def savefig(self, fig, name):
+ path = self.output_dir / f"{name}.png"
+ fig.savefig(path, dpi=100, bbox_inches="tight")
+ plt.close(fig)
+ logger.info(f"Wrote {path}")
+
+ def save_csv(self, df, name):
+ path = self.output_dir / f"{name}.csv"
+ df.to_csv(path, index=False)
+ logger.info(f"Wrote {path}")
+
+
+def plot_sweep(ax, df, x, y, label, logx=False):
+ """
+ Plot the mean and standard deviation of y over replicates for each x.
+ """
+ summary = df.groupby(x)[y].agg(["mean", "std"]).reset_index()
+ ax.errorbar(
+ summary[x],
+ summary["mean"],
+ yerr=summary["std"],
+ marker="o",
+ capsize=3,
+ label=label,
+ )
+ if logx:
+ ax.set_xscale("log")
+ ax.minorticks_off()
+ ax.set_xticks(summary[x], [f"{v:g}" for v in summary[x]])
+
+
+# ---------------------------------------------------------------------------
+# Calibration under the model
+# ---------------------------------------------------------------------------
+
+
+class ModelCalibration(Test):
+ """
+ Queries are simulated from the HMM itself: we sample a copying path
+ exactly from the engine's prior on an msprime ARG and add mutations with
+ the engine's emission model. Forward-backward posteriors should then be
+ calibrated: of the (site, node) pairs given posterior p, a fraction p
+ should be the true node. With weight_by_n=False the prior is an
+ unnormalised measure over paths, but we sample from it exactly, so the
+ posteriors should still be calibrated.
+ """
+
+ num_args = 20
+ paths_per_arg = 10
+ num_samples = 50
+ sequence_length = 5e5
+ levels = (0.5, 0.8, 0.9, 0.95, 0.99)
+
+ def simulate_queries(
+ self, switches_per_sequence, mu, weight_by_n, seed, num_args, paths_per_arg
+ ):
+ """
+ Yield (ts, am, A, path, h) for queries simulated from the model, with
+ about the specified expected number of switches along the sequence.
+ """
+ rng = np.random.default_rng(seed)
+ for j in range(num_args):
+ ts = simulate_arg(
+ self.num_samples, self.sequence_length, 1e-8, 1e-8, seed + j + 1
+ )
+ A, present, continuous = node_states(ts)
+ n = ts.num_nodes if weight_by_n else 1
+ rho = switches_per_sequence / ts.num_sites
+ # With weight_by_n=False use the same probability of switching to
+ # a given node.
+ engine_rho = rho if weight_by_n else rho / ts.num_nodes
+ am = make_matcher(ts, mu, engine_rho, weight_by_n=weight_by_n)
+ rho_array = np.full(ts.num_sites, engine_rho)
+ for _ in range(paths_per_arg):
+ path = sample_prior_path(present, continuous, rho_array, n, rng)
+ h = mutate_along_path(A, path, mu, rng)
+ yield ts, am, A, path, h
+
+ def _run_calibration(self, switches_per_sequence, mu, weight_by_n=True, seed=1):
+ bins = np.linspace(0, 1, 21)
+ num_bins = len(bins) - 1
+ # Per-query counts in each bin, so that we can bootstrap over queries
+ # (sites within a query are strongly correlated).
+ query_count = []
+ query_total_p = []
+ query_num_true = []
+ covered = {level: [] for level in self.levels}
+ set_size = {level: [] for level in self.levels}
+ set_mass = {level: [] for level in self.levels}
+ for ts, am, _, path, h in self.simulate_queries(
+ switches_per_sequence,
+ mu,
+ weight_by_n,
+ seed,
+ self.num_args,
+ self.paths_per_arg,
+ ):
+ P, _ = posterior(am, h)
+ m = ts.num_sites
+ is_true = np.zeros_like(P, dtype=bool)
+ is_true[np.arange(m), path] = True
+ keep = P > 1e-4
+ index = np.clip(np.digitize(P[keep], bins) - 1, 0, num_bins - 1)
+ query_count.append(np.bincount(index, minlength=num_bins))
+ query_total_p.append(np.bincount(index, weights=P[keep], minlength=num_bins))
+ query_num_true.append(
+ np.bincount(index, weights=is_true[keep], minlength=num_bins)
+ )
+ # Credible sets: the smallest set of nodes with total posterior at
+ # least the level, at each site. Nodes with identical haplotypes
+ # have exactly equal posteriors, so we break ties at random: if
+ # the true node is tied with g nodes, r nodes have a larger
+ # posterior and the set has size s, the probability that the set
+ # contains the true node is (s - r) / g, clipped to [0, 1].
+ sorted_P = -np.sort(-P, axis=1)
+ cumulative = np.cumsum(sorted_P, axis=1)
+ p_true = P[np.arange(m), path][:, None]
+ tied = np.abs(P - p_true) <= 1e-9 * p_true
+ num_greater = np.sum((P > p_true) & ~tied, axis=1)
+ num_tied = np.sum(tied, axis=1)
+ for level in self.levels:
+ size = np.sum(cumulative < level, axis=1) + 1
+ covered[level].extend(np.clip((size - num_greater) / num_tied, 0, 1))
+ set_size[level].extend(size)
+ set_mass[level].extend(cumulative[np.arange(m), size - 1])
+
+ query_count = np.array(query_count)
+ query_total_p = np.array(query_total_p)
+ query_num_true = np.array(query_num_true)
+ count = np.sum(query_count, axis=0)
+ nonempty = count > 0
+ mean_p = np.sum(query_total_p, axis=0)[nonempty] / count[nonempty]
+ frequency = np.sum(query_num_true, axis=0)[nonempty] / count[nonempty]
+ # Bootstrap over queries for the uncertainty in the observed frequency
+ rng = np.random.default_rng(seed)
+ replicates = []
+ for _ in range(500):
+ sample = rng.integers(0, len(query_count), size=len(query_count))
+ c = np.sum(query_count[sample], axis=0)[nonempty]
+ t = np.sum(query_num_true[sample], axis=0)[nonempty]
+ replicates.append(np.where(c > 0, t / np.maximum(c, 1), np.nan))
+ lower, upper = np.nanpercentile(replicates, [2.5, 97.5], axis=0)
+ df = pd.DataFrame(
+ {
+ "mean_posterior": mean_p,
+ "observed_frequency": frequency,
+ "lower": lower,
+ "upper": upper,
+ "count": count[nonempty],
+ }
+ )
+ self.save_csv(df, "reliability")
+ fig, (ax1, ax2) = plt.subplots(
+ 2, 1, figsize=(6, 8), height_ratios=[3, 1], sharex=True
+ )
+ ax1.plot([0, 1], [0, 1], color="grey", linestyle="--")
+ ax1.errorbar(
+ mean_p,
+ frequency,
+ yerr=[frequency - lower, upper - frequency],
+ marker="o",
+ capsize=3,
+ )
+ ax1.set_ylabel("Fraction that are the true node (95% bootstrap CI)")
+ ax1.set_title("Reliability of posterior P(copy node u at site j)")
+ ax2.bar(
+ bins[:-1][nonempty], count[nonempty], width=np.diff(bins)[0], align="edge"
+ )
+ ax2.set_yscale("log")
+ ax2.set_xlabel("Posterior probability")
+ ax2.set_ylabel("Count")
+ self.savefig(fig, "reliability")
+
+ rows = []
+ for level in self.levels:
+ rows.append(
+ {
+ "level": level,
+ "coverage": np.mean(covered[level]),
+ "mean_set_mass": np.mean(set_mass[level]),
+ "mean_size": np.mean(set_size[level]),
+ "median_size": np.median(set_size[level]),
+ }
+ )
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "credible_sets")
+ logger.info(f"\n{df}")
+ fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(11, 4))
+ ax1.plot([0.4, 1], [0.4, 1], color="grey", linestyle="--")
+ ax1.plot(df.level, df.coverage, marker="o", label="Coverage")
+ ax1.plot(
+ df.level,
+ df.mean_set_mass,
+ marker="x",
+ linestyle=":",
+ label="Mean posterior mass in set (expected coverage)",
+ )
+ ax1.legend()
+ ax1.set_xlabel("Nominal level")
+ ax1.set_ylabel("Fraction of sites where the set contains the true node")
+ ax1.set_title("Credible set coverage")
+ ax2.boxplot([set_size[level] for level in self.levels], showfliers=False)
+ ax2.set_xticks(range(1, len(self.levels) + 1), [str(x) for x in self.levels])
+ ax2.set_xlabel("Nominal level")
+ ax2.set_ylabel("Number of nodes in set")
+ ax2.set_title("Credible set size")
+ self.savefig(fig, "credible_sets")
+
+ def test_calibration_default(self):
+ self._run_calibration(switches_per_sequence=5, mu=0.01)
+
+ def test_calibration_high_recombination(self):
+ self._run_calibration(switches_per_sequence=25, mu=0.01)
+
+ def test_calibration_high_mutation(self):
+ self._run_calibration(switches_per_sequence=5, mu=0.05)
+
+ def test_calibration_no_weight_by_n(self):
+ self._run_calibration(switches_per_sequence=5, mu=0.01, weight_by_n=False)
+
+ def _run_decoding(self, name, values, make_params):
+ rows = []
+ for value in values:
+ switches, mu = make_params(value)
+ for ts, am, _, path, h in self.simulate_queries(
+ switches, mu, True, 2, num_args=10, paths_per_arg=5
+ ):
+ vpath, _ = viterbi(am, ts, h)
+ P, _ = posterior(am, h)
+ m = ts.num_sites
+ rows.append(
+ {
+ name: value,
+ "viterbi_accuracy": np.mean(vpath == path),
+ "posterior_max_accuracy": np.mean(np.argmax(P, axis=1) == path),
+ "mean_posterior_true": np.mean(P[np.arange(m), path]),
+ "true_switches": num_switches(path),
+ "viterbi_switches": num_switches(vpath),
+ }
+ )
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "decoding")
+ fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(11, 4))
+ plot_sweep(ax1, df, name, "viterbi_accuracy", "Viterbi", logx=True)
+ plot_sweep(ax1, df, name, "posterior_max_accuracy", "Posterior max", logx=True)
+ plot_sweep(
+ ax1, df, name, "mean_posterior_true", "Mean posterior of truth", logx=True
+ )
+ ax1.set_xlabel(name)
+ ax1.set_ylabel("Fraction of sites")
+ ax1.set_title("Decoding the true node")
+ ax1.legend()
+ for value, group in df.groupby(name):
+ ax2.scatter(
+ group.true_switches,
+ group.viterbi_switches,
+ label=f"{value:g}",
+ alpha=0.6,
+ )
+ top = max(df.true_switches.max(), df.viterbi_switches.max())
+ ax2.plot([0, top], [0, top], color="grey", linestyle="--")
+ ax2.set_xlabel("True number of switches")
+ ax2.set_ylabel("Viterbi number of switches")
+ ax2.legend(title=name)
+ self.savefig(fig, "decoding")
+
+ def test_decoding_accuracy_vs_mutation(self):
+ self._run_decoding("mu", [0.001, 0.003, 0.01, 0.03, 0.1], lambda mu: (5, mu))
+
+ def test_decoding_accuracy_vs_recombination(self):
+ self._run_decoding(
+ "switches_per_sequence", [1, 3, 10, 30, 100], lambda s: (s, 0.01)
+ )
+
+
+# ---------------------------------------------------------------------------
+# Held-out sample threading
+# ---------------------------------------------------------------------------
+
+
+def threading_replicate(
+ num_samples,
+ sequence_length,
+ recombination_rate,
+ mutation_rate,
+ k,
+ seed,
+ *,
+ weight_by_n=False,
+ likelihood_threshold=None,
+ compute_posterior=True,
+):
+ """
+ Simulate num_samples + 1 samples, hold out the last one, and match its
+ haplotype against the ARG of the others. Return the (metrics, details)
+ tuple, where metrics is a dict of per-replicate summaries.
+ """
+ full_ts = simulate_arg(
+ num_samples + 1, sequence_length, recombination_rate, mutation_rate, seed
+ )
+ samples = full_ts.samples()
+ query = samples[-1]
+ ts = full_ts.simplify(
+ samples[:-1],
+ keep_unary=True,
+ filter_nodes=False,
+ filter_sites=False,
+ update_sample_flags=False,
+ )
+ m = ts.num_sites
+ h = full_ts.genotype_matrix(
+ samples=[query], isolated_as_missing=False, alleles=ALLELES
+ )[:, 0].astype(np.int8)
+
+ # The true copying target at each site is the query's parent
+ true_parent = np.zeros(m, dtype=np.int32)
+ for tree in full_ts.trees():
+ for site in tree.sites():
+ true_parent[site.id] = tree.parent(query)
+
+ mu, rho = hmm_params(k)
+ if weight_by_n:
+ rho = n_weighted_rho(rho, ts.num_nodes)
+ am = make_matcher(
+ ts, mu, rho, weight_by_n=weight_by_n, likelihood_threshold=likelihood_threshold
+ )
+ before = time.perf_counter()
+ path, _ = viterbi(am, ts, h)
+ viterbi_time = time.perf_counter() - before
+
+ distance = np.zeros(m, dtype=int)
+ near = []
+ time_error = np.abs(ts.nodes_time[path] - ts.nodes_time[true_parent])
+ for tree in ts.trees():
+ parent = tree.parent_array
+ for site in tree.sites():
+ p = true_parent[site.id]
+ distance[site.id] = tree_distance(parent, path[site.id], p)
+ near.append(
+ [p, *tree.children(p)] + ([parent[p]] if parent[p] != -1 else [])
+ )
+
+ metrics = {
+ "exact": np.mean(path == true_parent),
+ "within_2": np.mean((distance >= 0) & (distance <= 2)),
+ "mean_distance": np.mean(distance[distance >= 0]),
+ "median_time_error": np.median(time_error),
+ "viterbi_time": viterbi_time,
+ "mean_traceback_size": am.mean_traceback_size,
+ "num_nodes": ts.num_nodes,
+ "num_sites": m,
+ }
+ P = None
+ if compute_posterior:
+ P, _ = posterior(am, h)
+ metrics["posterior_true"] = np.mean(P[np.arange(m), true_parent])
+ metrics["posterior_near"] = np.mean([np.sum(P[j, near[j]]) for j in range(m)])
+ true_switch = np.where(true_parent[1:] != true_parent[:-1])[0] + 1
+ inferred_switch = np.where(path[1:] != path[:-1])[0] + 1
+ metrics["true_switches"] = len(true_switch)
+ metrics["inferred_switches"] = len(inferred_switch)
+ details = {
+ "breakpoint_distance": nearest_distances(true_switch, inferred_switch),
+ "path": path,
+ "posterior": P,
+ "ts": ts,
+ "h": h,
+ "mu": mu,
+ "rho": rho,
+ }
+ return metrics, details
+
+
+THREADING_DEFAULTS = {
+ "num_samples": 50,
+ "sequence_length": 5e5,
+ "recombination_rate": 1e-8,
+ "mutation_rate": 1e-8,
+ "k": 3,
+}
+
+
+class HeldOutThreading(Test):
+ """
+ Match a held-out sample from an msprime simulation against the ARG of the
+ other samples. The truth at each site is the held-out sample's parent in
+ the full ARG: the node where its lineage joins the others, which is the
+ best node to copy. This needs no assumptions about the HMM.
+ """
+
+ num_replicates = 20
+
+ def _run(self, name, values, logx=True):
+ rows = []
+ breakpoint_rows = []
+ for value in values:
+ params = dict(THREADING_DEFAULTS)
+ params[name] = value
+ for j in range(self.num_replicates):
+ metrics, details = threading_replicate(**params, seed=j + 1)
+ metrics[name] = value
+ rows.append(metrics)
+ for d in details["breakpoint_distance"]:
+ breakpoint_rows.append({name: value, "distance": d})
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "threading")
+ logger.info(f"\n{df.groupby(name).mean()}")
+
+ fig, axes = plt.subplots(2, 2, figsize=(11, 8))
+ ax = axes[0, 0]
+ plot_sweep(ax, df, name, "exact", "Viterbi node is the parent", logx)
+ plot_sweep(ax, df, name, "within_2", "Within 2 edges", logx)
+ ax.set_ylabel("Fraction of sites")
+ ax.set_title("Viterbi copying target")
+ ax.legend()
+ ax = axes[0, 1]
+ plot_sweep(ax, df, name, "posterior_true", "On the parent", logx)
+ plot_sweep(ax, df, name, "posterior_near", "Within 1 edge", logx)
+ ax.set_ylabel("Mean posterior mass")
+ ax.set_title("Posterior mass on the true parent")
+ ax.legend()
+ ax = axes[1, 0]
+ plot_sweep(ax, df, name, "median_time_error", "", logx)
+ ax.set_yscale("log")
+ ax.set_ylabel("Median |t(Viterbi node) - t(parent)| (generations)")
+ ax = axes[1, 1]
+ plot_sweep(ax, df, name, "true_switches", "True", logx)
+ plot_sweep(ax, df, name, "inferred_switches", "Viterbi", logx)
+ ax.set_ylabel("Number of switches")
+ ax.legend()
+ for ax in axes.flat:
+ ax.set_xlabel(name)
+ self.savefig(fig, "threading")
+
+ bp = pd.DataFrame(breakpoint_rows)
+ self.save_csv(bp, "breakpoints")
+ fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(11, 4))
+ groups = [g.distance.dropna().values for _, g in bp.groupby(name)]
+ labels = [f"{v:g}" for v, _ in bp.groupby(name)]
+ ax1.boxplot(groups, showfliers=False)
+ ax1.set_xticks(range(1, len(labels) + 1), labels)
+ ax1.set_xlabel(name)
+ ax1.set_ylabel("Sites to the nearest Viterbi switch")
+ ax1.set_title("Distance from each true switch to the nearest inferred")
+ for value, group in df.groupby(name):
+ ax2.scatter(
+ group.true_switches,
+ group.inferred_switches,
+ label=f"{value:g}",
+ alpha=0.6,
+ )
+ top = max(df.true_switches.max(), df.inferred_switches.max())
+ ax2.plot([0, top], [0, top], color="grey", linestyle="--")
+ ax2.set_xlabel("True switches")
+ ax2.set_ylabel("Viterbi switches")
+ ax2.legend(title=name)
+ self.savefig(fig, "breakpoints")
+
+ def test_threading_vs_mutation_rate(self):
+ self._run("mutation_rate", [2.5e-9, 5e-9, 1e-8, 2e-8, 4e-8])
+
+ def test_threading_vs_recombination_rate(self):
+ self._run("recombination_rate", [2.5e-9, 5e-9, 1e-8, 2e-8, 4e-8])
+
+ def test_threading_vs_sample_size(self):
+ self._run("num_samples", [10, 20, 50, 100, 200])
+
+ def test_threading_vs_hmm_rho(self):
+ self._run("k", [2, 3, 4, 5, 6], logx=False)
+
+
+# ---------------------------------------------------------------------------
+# Numerics and approximations
+# ---------------------------------------------------------------------------
+
+
+class Numerics(Test):
+ """
+ The numerical behaviour of the engine and the effect of its
+ approximations.
+ """
+
+ def test_likelihood_threshold(self):
+ """
+ The likelihood threshold sets normalised values below it to the
+ threshold, which bounds the number of distinct values (and so time and
+ memory) at the cost of exactness.
+ """
+ thresholds = [None, 1e-30, 1e-20, 1e-10, 1e-6, 1e-3]
+ rows = []
+ for j in range(20):
+ reference = None
+ for threshold in thresholds:
+ metrics, details = threading_replicate(
+ **THREADING_DEFAULTS,
+ seed=j + 1,
+ likelihood_threshold=threshold,
+ )
+ ts = details["ts"]
+ A, present, continuous = node_states(ts)
+ m = ts.num_sites
+ value = dense.path_log_likelihood(
+ A,
+ present,
+ continuous,
+ details["h"],
+ np.full(m, details["rho"]),
+ np.full(m, details["mu"]),
+ NUM_ALLELES,
+ 1,
+ details["path"],
+ )
+ P = details["posterior"]
+ if reference is None:
+ reference = (value, P)
+ metrics["threshold"] = "none" if threshold is None else f"{threshold:g}"
+ metrics["log_likelihood_loss"] = reference[0] - value
+ metrics["posterior_tv"] = 0.5 * np.mean(
+ np.sum(np.abs(P - reference[1]), axis=1)
+ )
+ rows.append(metrics)
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "threshold")
+ labels = ["none"] + [f"{t:g}" for t in thresholds[1:]]
+ fig, axes = plt.subplots(2, 2, figsize=(11, 8))
+ for ax, column, ylabel in [
+ (axes[0, 0], "log_likelihood_loss", "Loss in Viterbi path log likelihood"),
+ (axes[0, 1], "posterior_tv", "Mean total variation from exact posterior"),
+ (axes[1, 0], "mean_traceback_size", "Mean traceback size"),
+ (axes[1, 1], "viterbi_time", "Viterbi time (s)"),
+ ]:
+ groups = [df[df.threshold == label][column].values for label in labels]
+ ax.boxplot(groups)
+ ax.set_xticks(range(1, len(labels) + 1), labels)
+ ax.set_xlabel("likelihood_threshold")
+ ax.set_ylabel(ylabel)
+ self.savefig(fig, "threshold")
+ fig, ax = plt.subplots(figsize=(6, 4))
+ groups = [df[df.threshold == label].exact.values for label in labels]
+ ax.boxplot(groups)
+ ax.set_xticks(range(1, len(labels) + 1), labels)
+ ax.set_xlabel("likelihood_threshold")
+ ax.set_ylabel("Fraction of sites where Viterbi copies the parent")
+ self.savefig(fig, "threshold_accuracy")
+
+ def test_posterior_normalisation(self):
+ """
+ With the forward normalisation factors, sum_u F(u) B(u) = 1 at every
+ site in exact arithmetic. Check for numerical drift along long
+ sequences.
+ """
+ rows = []
+ for sequence_length in [1e5, 3e5, 1e6, 3e6, 1e7, 2e7]:
+ for weight_by_n in [True, False]:
+ for j in range(3):
+ ts = simulate_arg(20, sequence_length, 1e-8, 1e-8, j + 1)
+ rng = np.random.default_rng(j)
+ h = ts.genotype_matrix(
+ samples=[0], isolated_as_missing=False, alleles=ALLELES
+ )[:, 0]
+ noise = rng.random(ts.num_sites) < 0.01
+ h[noise] = rng.integers(0, NUM_ALLELES, size=np.sum(noise))
+ mu, rho = hmm_params(3)
+ if weight_by_n:
+ rho = n_weighted_rho(rho, ts.num_nodes)
+ am = make_matcher(ts, mu, rho, weight_by_n=weight_by_n)
+ fm = am.forward_matrix(h.astype(np.int8))
+ bm = am.backward_matrix(h.astype(np.int8), fm.normalisation_factor)
+ max_error = 0
+ for (_, f), (_, b) in zip(
+ iter_decoded_sites(fm), iter_decoded_sites(bm)
+ ):
+ max_error = max(max_error, abs(np.sum(f * b) - 1))
+ rows.append(
+ {
+ "num_sites": ts.num_sites,
+ "num_nodes": ts.num_nodes,
+ "weight_by_n": weight_by_n,
+ "max_error": max_error,
+ "log_likelihood_per_site": fm.log_likelihood / ts.num_sites,
+ }
+ )
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "normalisation")
+ fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(11, 4))
+ for weight_by_n, group in df.groupby("weight_by_n"):
+ label = f"weight_by_n={weight_by_n}"
+ ax1.scatter(group.num_sites, np.maximum(group.max_error, 1e-17), label=label)
+ ax2.scatter(group.num_sites, group.log_likelihood_per_site, label=label)
+ ax1.set_xscale("log")
+ ax1.set_yscale("log")
+ ax1.set_xlabel("Number of sites")
+ ax1.set_ylabel("max over sites of |sum F*B - 1|")
+ ax1.legend()
+ ax2.set_xscale("log")
+ ax2.set_xlabel("Number of sites")
+ ax2.set_ylabel("Forward log likelihood per site")
+ ax2.legend()
+ self.savefig(fig, "normalisation")
+
+ def test_dense_agreement_random_args(self):
+ """
+ Compare the engine with the dense implementation used in the unit tests
+ on many small random ARGs with random parameters.
+ """
+ rng = np.random.default_rng(1234)
+ rows = []
+ for j in range(200):
+ ts = simulate_arg(
+ int(rng.integers(3, 11)),
+ int(rng.integers(20, 61)),
+ rng.uniform(0, 0.05),
+ 0.3,
+ j + 1,
+ population_size=1,
+ )
+ if ts.num_sites == 0:
+ continue
+ A, present, continuous = dense.node_states(ts, list(ALLELES))
+ rho = 10 ** rng.uniform(-4, -0.5)
+ mu = 10 ** rng.uniform(-3, np.log10(0.2))
+ weight_by_n = bool(rng.integers(0, 2))
+ threshold = [None, 1e-6, 1e-3][rng.integers(0, 3)]
+ am = make_matcher(
+ ts, mu, rho, weight_by_n=weight_by_n, likelihood_threshold=threshold
+ )
+ n = ts.num_nodes if weight_by_n else 1
+ m = ts.num_sites
+ rho_a = np.full(m, rho)
+ mu_a = np.full(m, mu)
+ dense_threshold = 0 if threshold is None else threshold
+ u = int(rng.integers(0, ts.num_samples))
+ h_random = rng.integers(0, NUM_ALLELES, size=m).astype(np.int8)
+ h_missing = A[:, u].copy()
+ h_missing[rng.random(m) < 0.2] = -1
+ for h in [A[:, u].copy(), h_random, h_missing]:
+ fm = am.forward_matrix(h)
+ bm = am.backward_matrix(h, fm.normalisation_factor)
+ F, c = dense.forward(
+ A,
+ present,
+ continuous,
+ h,
+ rho_a,
+ mu_a,
+ NUM_ALLELES,
+ n,
+ dense_threshold,
+ )
+ B = dense.backward(
+ A,
+ present,
+ continuous,
+ h,
+ rho_a,
+ mu_a,
+ NUM_ALLELES,
+ n,
+ c,
+ dense_threshold,
+ )
+
+ def relative_error(x, y):
+ return np.max(np.abs(x - y) / np.maximum(np.abs(y), 1e-200))
+
+ path, _ = viterbi(am, ts, h)
+ optimum = dense.viterbi_log_likelihood(
+ A, present, continuous, h, rho_a, mu_a, NUM_ALLELES, n
+ )
+ value = dense.path_log_likelihood(
+ A, present, continuous, h, rho_a, mu_a, NUM_ALLELES, n, path
+ )
+ rows.append(
+ {
+ "forward_error": relative_error(fm.decode(), F),
+ "backward_error": relative_error(bm.decode(), B),
+ "viterbi_gap": optimum - value if threshold is None else np.nan,
+ }
+ )
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "dense_agreement")
+ logger.info(f"\n{df.describe()}")
+ fig, axes = plt.subplots(1, 3, figsize=(14, 4))
+ for ax, column in zip(axes, ["forward_error", "backward_error", "viterbi_gap"]):
+ values = np.abs(df[column].dropna().values)
+ ax.hist(np.log10(np.maximum(values, 1e-18)), bins=30)
+ ax.set_xlabel(f"log10 {column} (floored at -18)")
+ ax.set_ylabel("Count")
+ axes[2].set_title("Viterbi optimum - path (no threshold)")
+ self.savefig(fig, "dense_agreement")
+
+ def test_weight_by_n(self):
+ """
+ Compare threading with weight_by_n on and off, with the same ratio of
+ switching to a given node to staying (so the Viterbi paths are the
+ same up to ties); the posteriors differ because the models do.
+ """
+ rows = []
+ for k in [2, 3, 4, 5, 6]:
+ for weight_by_n in [True, False]:
+ for j in range(20):
+ params = dict(THREADING_DEFAULTS)
+ params["k"] = k
+ metrics, _ = threading_replicate(
+ **params, seed=j + 1, weight_by_n=weight_by_n
+ )
+ metrics["k"] = k
+ metrics["weight_by_n"] = weight_by_n
+ rows.append(metrics)
+ df = pd.DataFrame(rows)
+ self.save_csv(df, "weight_by_n")
+ fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(11, 4))
+ for weight_by_n, group in df.groupby("weight_by_n"):
+ label = f"weight_by_n={weight_by_n}"
+ plot_sweep(ax1, group, "k", "exact", label)
+ plot_sweep(ax2, group, "k", "posterior_true", label)
+ ax1.set_xlabel("k (mismatches per recombination)")
+ ax1.set_ylabel("Fraction of sites where Viterbi copies the parent")
+ ax1.legend()
+ ax2.set_xlabel("k (mismatches per recombination)")
+ ax2.set_ylabel("Mean posterior on the parent")
+ ax2.legend()
+ self.savefig(fig, "weight_by_n")
+
+
+# ---------------------------------------------------------------------------
+# Running tests
+# ---------------------------------------------------------------------------
+
+
+class TestInstance:
+ def __init__(self, test_class, method_name):
+ self.test_class = test_class
+ self.method_name = method_name
+
+ def run(self, basedir):
+ cls = globals()[self.test_class]
+ instance = cls()
+ instance.output_dir = pathlib.Path(basedir) / self.test_class / self.method_name
+ instance.output_dir.mkdir(parents=True, exist_ok=True)
+ logger.info(f"Running {self.method_name}")
+ getattr(instance, self.method_name)()
+
+
+def make_suite():
+ """
+ Return a dict mapping test method names to TestInstances.
+ """
+ tests = {}
+ for class_name, cls in inspect.getmembers(sys.modules[__name__], inspect.isclass):
+ if issubclass(cls, Test) and cls is not Test:
+ for name, _ in inspect.getmembers(cls, inspect.isfunction):
+ if name.startswith("test_"):
+ if name in tests:
+ raise ValueError(f"Duplicate test name {name}")
+ tests[name] = TestInstance(class_name, name)
+ return tests
+
+
+def run_tests(tests, basedir, num_processes, show_progress):
+ progress = tqdm.tqdm(total=len(tests), disable=not show_progress)
+ if num_processes <= 1:
+ for test in tests:
+ test.run(basedir)
+ progress.update()
+ else:
+ with concurrent.futures.ProcessPoolExecutor(num_processes) as executor:
+ futures = [executor.submit(test.run, basedir) for test in tests]
+ for future in concurrent.futures.as_completed(futures):
+ exception = future.exception()
+ if exception is not None:
+ logger.error(f"EXCEPTION: {exception}")
+ for f in futures:
+ f.cancel()
+ raise exception
+ progress.update()
+ progress.close()
+
+
+def main():
+ suite = make_suite()
+ classes = sorted({test.test_class for test in suite.values()})
+ parser = argparse.ArgumentParser(description=__doc__.split("\n\n")[0])
+ parser.add_argument("tests", nargs="*", help="Run specific tests (see --list)")
+ parser.add_argument(
+ "--test-class", "-c", choices=classes, help="Run all the tests in this class"
+ )
+ parser.add_argument(
+ "--output-dir", "-d", default="tmp__NOBACKUP__", help="Base output directory"
+ )
+ parser.add_argument(
+ "--num-processes", "-t", type=int, default=1, help="Number of processes"
+ )
+ group = parser.add_mutually_exclusive_group()
+ group.add_argument("--quiet", "-q", action="store_true", help="Only log warnings")
+ group.add_argument("--debug", "-D", action="store_true", help="Debug logging")
+ parser.add_argument(
+ "--no-progress", "-n", action="store_true", help="Do not show a progress bar"
+ )
+ parser.add_argument("--list", "-l", action="store_true", help="List the tests")
+ args = parser.parse_args()
+
+ level = logging.INFO
+ if args.quiet:
+ level = logging.WARNING
+ if args.debug:
+ level = logging.DEBUG
+ logging.basicConfig(level=level, format="%(asctime)s %(levelname)s %(message)s")
+ logging.getLogger("matplotlib").setLevel(logging.WARNING)
+ logging.getLogger("msprime").setLevel(logging.WARNING)
+
+ if args.list:
+ for name, test in suite.items():
+ print(test.test_class, name, sep="\t")
+ return
+ if len(args.tests) > 0:
+ unknown = [name for name in args.tests if name not in suite]
+ if len(unknown) > 0:
+ parser.error(f"Unknown tests: {unknown}")
+ tests = [suite[name] for name in args.tests]
+ elif args.test_class is not None:
+ tests = [t for t in suite.values() if t.test_class == args.test_class]
+ else:
+ tests = list(suite.values())
+ run_tests(tests, args.output_dir, args.num_processes, not args.no_progress)
+
+
+if __name__ == "__main__":
+ main()