diff --git a/.claude/skills/benchmark/benchmark_gir.py b/.claude/skills/benchmark/benchmark_gir.py index 85d467a..a23f127 100644 --- a/.claude/skills/benchmark/benchmark_gir.py +++ b/.claude/skills/benchmark/benchmark_gir.py @@ -564,7 +564,7 @@ def bench_fit(example_num, dynamics_calls, *, n_reps=3): elif args.nfev: if args.example == 0: totals: dict[int, int | str] = {} - for n in range(1, 6): + for n in range(1, 5): print() print("=" * 60) print(f"NFEV CAPTURE -- example {n:02d}") @@ -589,7 +589,7 @@ def bench_fit(example_num, dynamics_calls, *, n_reps=3): elif args.plan_time: if args.example == 0: ratios: dict[int, str] = {} - for n in range(1, 6): + for n in range(1, 5): print() print("=" * 60) print(f"PLAN-TIME CAPTURE -- example {n:02d}") diff --git a/.claude/skills/check-example/SKILL.md b/.claude/skills/check-example/SKILL.md new file mode 100644 index 0000000..33ab529 --- /dev/null +++ b/.claude/skills/check-example/SKILL.md @@ -0,0 +1,15 @@ +--- +name: check-example +description: Audit an examples/fitting_workflows notebook against the gold-standard quality bar before a merge or release. +disable-model-invocation: true +--- + +Use [../../../docs/ai/check-example.md](../../../docs/ai/check-example.md) as +the source of truth for this skill. + +This skill takes one argument: the example to audit, as a directory path or an +`NN_` prefix under `examples/fitting_workflows/` (e.g. `04`, +`04_parameter_profiles`, or a full path). With no argument, audit every +`examples/fitting_workflows/NN_*/` directory. + +When this wrapper and the shared doc differ, follow the shared doc. diff --git a/.claude/skills/check-example/check_example_mechanics.py b/.claude/skills/check-example/check_example_mechanics.py new file mode 100644 index 0000000..a4755aa --- /dev/null +++ b/.claude/skills/check-example/check_example_mechanics.py @@ -0,0 +1,419 @@ +"""Mechanical (scriptable) checks for an examples/fitting_workflows notebook. + +Covers the statically-checkable parts of docs/ai/check-example.md: stripped +outputs (9), roadmap/TOC numbering (5), required files (3), committed truth (2), +auto_export (4), side-effect artifacts (4), and prose-voice candidates (10). +Prints a PASS / WARN / FAIL / INFO line per check — INFO marks a fact the agent +must resolve by reading (evidence, not a verdict). The judgment criteria +(1, 6, 7, 8, 11, plus the prose/message parts of 5 and 10) are graded by reading +the notebook. Does not execute the notebook. +""" + +import json +import re +import subprocess +import sys +from pathlib import Path + +EXAMPLES_ROOT = Path("examples/fitting_workflows") + +# Output dirs that a fit writes into (used to tell fit CSV/PNG dumps apart from +# committed `data/` inputs). `.fit.h5` is always a fit output, dir-independent. +ARTIFACT_DIR_HINTS = ("_export", "_fits", "winner_", "fit_results") + +# Criterion 10 (INFO only): high-precision prose tells that are almost always +# slop in a technical notebook. Softer words (robust, comprehensive, powerful) +# are left to the model's read to avoid false positives on legitimate use. +SLOP_TERMS = ( + "delve", + "leverage", + "seamless", + "seamlessly", + "utilize", + "showcase", + "realm", + "landscape", + "testament", + "underscore", + "underscores", + "effortless", + "effortlessly", + "worth noting", + "dive in", + "let's dive", + "in this section we will", + "in conclusion", +) +SLOP_TERM_RE = re.compile(r"(?i)\b(" + "|".join(SLOP_TERMS) + r")\b") +# "Four concrete payoffs:", "3 key steps", etc. +SLOP_LIST_RE = re.compile( + r"(?i)\b(\d+|two|three|four|five|six|seven|eight|nine|ten)\s+" + r"(concrete|key|main|core|simple|handy)\s+\w+" +) + + +# +def not_gitignored(paths: list[Path]) -> list[Path]: + """Drop paths git ignores (e.g. the `_fits/` artifact trees).""" + + if not paths: + return paths + try: + ignored = subprocess.run( + ["git", "check-ignore", "--", *(str(p) for p in paths)], + capture_output=True, + text=True, + ).stdout.split("\n") + except FileNotFoundError: + return paths + ignored_set = {line for line in ignored if line} + return [p for p in paths if str(p) not in ignored_set] + + +# +def resolve_example(arg: str) -> Path: + """Resolve a path or NN_ prefix to an example directory.""" + + p = Path(arg) + if p.is_dir(): + return p + matches = [m for m in sorted(EXAMPLES_ROOT.glob(f"{arg}*")) if m.is_dir()] + matches = not_gitignored(matches) + if not matches: + sys.exit(f"No example directory matches {arg!r} under {EXAMPLES_ROOT}") + if len(matches) > 1: + names = ", ".join(m.name for m in matches) + sys.exit(f"{arg!r} is ambiguous: {names}") + return matches[0] + + +# +def check_stripped(nb_path: Path) -> tuple[str, str]: + """Criterion 9 — committed notebook has no outputs / execution counts.""" + + nb = json.loads(nb_path.read_text(encoding="utf-8")) + dirty = [] + for i, cell in enumerate(nb.get("cells", [])): + if cell.get("cell_type") != "code": + continue + if cell.get("outputs"): + dirty.append(f"cell {i} has {len(cell['outputs'])} output(s)") + if cell.get("execution_count") is not None: + dirty.append(f"cell {i} has execution_count") + if dirty: + return "FAIL", "; ".join(dirty[:4]) + return "PASS", "no committed outputs" + + +# +def markdown_sources(nb: dict) -> list[str]: + """Return each markdown cell's source as a joined string.""" + + out = [] + for cell in nb.get("cells", []): + if cell.get("cell_type") != "markdown": + continue + src = cell.get("source", "") + out.append("".join(src) if isinstance(src, list) else src) + return out + + +# +def split_runs(nums: list[int]) -> list[list[int]]: + """Split a flat number list into ascending runs (reset when n <= prev).""" + + runs: list[list[int]] = [] + cur: list[int] = [] + for n in nums: + if cur and n <= cur[-1]: + runs.append(cur) + cur = [] + cur.append(n) + if cur: + runs.append(cur) + return runs + + +# +def table_number_runs(cell: str) -> list[list[int]]: + """Return ascending integer runs from any column of markdown tables. + + Lets a numbered first column in an overview table serve as the + roadmap/TOC. + """ + + runs: list[list[int]] = [] + lines = cell.splitlines() + i = 0 + while i < len(lines): + if not lines[i].lstrip().startswith("|"): + i += 1 + continue + block = [] + while i < len(lines) and lines[i].lstrip().startswith("|"): + block.append(lines[i]) + i += 1 + # block[0] header, block[1] separator, block[2:] data rows. + rows = [[c.strip() for c in r.strip().strip("|").split("|")] for r in block[2:]] + if not rows: + continue + for col in range(max(len(r) for r in rows)): + vals = [r[col] for r in rows if col < len(r)] + if vals and all(re.fullmatch(r"\d+", v) for v in vals): + runs.append([int(v) for v in vals]) + return runs + + +# +def check_roadmap_toc(nb_path: Path) -> tuple[str, str]: + """Criterion 5 — opening roadmap numbers match the `## N` section numbers. + + The roadmap then doubles as a table of contents. The roadmap may be a + numbered list or a numbered table column (e.g. an overview table). The + opening cell may carry several numbered lists (prose sub-lists); a run + matching the section numbers counts as the roadmap. A leading `## 0` setup + section need not appear in the roadmap. + """ + + nb = json.loads(nb_path.read_text(encoding="utf-8")) + md = markdown_sources(nb) + if not md: + return "WARN", "no markdown cells" + headers = [ + int(m.group(1)) + for cell in md + for line in cell.splitlines() + if (m := re.match(r"^##\s+(\d+)\.?\s+\S", line)) + ] + if not headers: + return "WARN", "no numbered `## N` sections" + start = headers[0] + if start not in (0, 1) or headers != list(range(start, start + len(headers))): + return "FAIL", f"`## N` sections not consecutive: {headers}" + open_nums = [ + int(m.group(1)) + for line in md[0].splitlines() + if (m := re.match(r"^\s*(\d+)\.\s", line)) + ] + runs = split_runs(open_nums) + table_number_runs(md[0]) + # A leading `## 0` setup section is optional in the roadmap. + targets = [headers] + if headers[0] == 0: + targets.append(headers[1:]) + if any(run in targets for run in runs): + return "PASS", f"roadmap matches `## N` sections {headers}" + best = max(runs, key=len) if runs else [] + return ( + "WARN", + f"roadmap {best or 'none'} != sections {headers} — align the roadmap " + "(list or numbered table column) to the section numbers, or confirm " + "the list isn't the roadmap", + ) + + +# +def scan_prose_voice(nb_path: Path) -> tuple[str, str]: + """Criterion 10 (INFO) — high-precision AI-slop candidates to read. + + Never a failure: the model judges criterion 10 by reading the cells. This + only surfaces near-always-slop tokens so the reader knows where to look. + """ + + nb = json.loads(nb_path.read_text(encoding="utf-8")) + hits: list[str] = [] + for ci, cell in enumerate(nb.get("cells", [])): + if cell.get("cell_type") != "markdown": + continue + src = cell.get("source", "") + text = "".join(src) if isinstance(src, list) else src + for line in text.splitlines(): + for m in SLOP_TERM_RE.finditer(line): + hits.append(f"cell {ci} '{m.group(1)}'") + if m := SLOP_LIST_RE.search(line): + hits.append(f"cell {ci} '{m.group(0)}'") + if not hits: + return "INFO", "no high-precision tells (still read cells for voice)" + shown = "; ".join(hits[:5]) + (" …" if len(hits) > 5 else "") + return "INFO", f"{len(hits)} candidate(s): {shown}" + + +# +def check_required_files(ex: Path) -> tuple[str, str]: + """Criterion 3 — data/, model YAMLs, and project.yaml all present.""" + + missing = [] + if not (ex / "data").is_dir(): + missing.append("data/") + if not (ex / "project.yaml").is_file(): + missing.append("project.yaml") + model_yamls = [y for y in ex.glob("*.yaml") if y.name != "project.yaml"] + if not model_yamls: + missing.append("model *.yaml") + if missing: + # INFO, not WARN: presence can't decide intent. A signposted-reuse + # notebook legitimately omits some of these (inline data generation, a + # %run preamble, or relative-path sibling data). The agent reads the + # notebook and resolves this to PASS / N/A / FAIL. + return ( + "INFO", + "missing: " + + ", ".join(missing) + + " — resolve: documented reuse variant (inline data, %run " + "preamble, relative-path sibling data) → PASS/N/A, else FAIL", + ) + return "PASS", f"data/, project.yaml, {len(model_yamls)} model YAML(s)" + + +# +def check_truth(ex: Path) -> tuple[str, str]: + """Criterion 2 — committed *_truth.yaml (synthetic, default variant).""" + + truth = list((ex / "data").glob("*_truth.yaml")) if (ex / "data").is_dir() else [] + if truth: + return "PASS", ", ".join(t.name for t in truth) + # INFO, not WARN: absence can't decide intent — a real-data or + # inline-generated variant is legitimate. The agent resolves it. + return ( + "INFO", + "no *_truth.yaml — resolve: real-data or inline-generated variant?", + ) + + +# +def check_auto_export(ex: Path) -> tuple[str, str]: + """Criterion 4 — project.yaml sets auto_export: False.""" + + pj = ex / "project.yaml" + if not pj.is_file(): + # INFO: a %run-preamble notebook inherits a sibling's config. + return "INFO", "no project.yaml — resolve: %run preamble inherits config?" + text = pj.read_text(encoding="utf-8") + m = re.search(r"^\s*auto_export\s*:\s*(\w+)", text, re.MULTILINE) + if m and m.group(1).lower() == "false": + return "PASS", "auto_export: False" + # INFO, not WARN: only a defect if export is not the notebook's topic — + # the agent decides that by reading. + if m: + return "INFO", f"auto_export: {m.group(1)} — resolve: is export the topic?" + return "INFO", "no auto_export key — resolve: is export the topic?" + + +# +def find_artifacts(ex: Path) -> list[Path]: + """Fit-output files in or beside the example dir (never `data/` inputs). + + `.fit.h5` counts anywhere (always an output); `.csv` / `.png` count only + under an output dir so committed `data/*.csv` inputs are not flagged. + """ + + found = set(ex.rglob("*.fit.h5")) + for pat in ("*.csv", "*.png"): + for p in ex.rglob(pat): + low = str(p).lower() + if "/data/" in low.replace("\\", "/"): + continue + if any(h in low for h in ARTIFACT_DIR_HINTS): + found.add(p) + # The gitignored `_fits/` tree sits beside the example dir. + sibling = ex.parent / f"{ex.name}_fits" + if sibling.is_dir(): + for pat in ("*.fit.h5", "*.csv", "*.png"): + found.update(sibling.rglob(pat)) + return sorted(found) + + +# +def check_artifacts(ex: Path) -> tuple[str, str]: + """Criterion 4 — committed artifacts FAIL; untracked/gitignored ones INFO. + + Committed fit outputs pollute the repo (FAIL). Untracked/gitignored outputs + are transient (left by a local run, or expected for an export-demo notebook) + — surfaced as INFO so they are visible rather than a silent PASS. + """ + + arts = find_artifacts(ex) + if not arts: + return "PASS", "no fit artifacts in tree" + try: + tracked_out = subprocess.run( + ["git", "ls-files", "--", *(str(a) for a in arts)], + capture_output=True, + text=True, + ).stdout + tracked = {line for line in tracked_out.splitlines() if line} + except FileNotFoundError: + tracked = set() + committed = [a for a in arts if str(a) in tracked] + if committed: + listed = ", ".join(str(a) for a in committed[:4]) + return "FAIL", f"committed artifacts: {listed}" + names = ", ".join(a.name for a in arts[:5]) + (" …" if len(arts) > 5 else "") + return ( + "INFO", + f"{len(arts)} untracked/gitignored artifact(s): {names} — expected " + "after a local run or for an export-demo notebook; confirm gitignored", + ) + + +# +def all_example_dirs() -> list[Path]: + """Every non-gitignored `NN_*` example dir (drops the `_fits` siblings).""" + + dirs = [d for d in sorted(EXAMPLES_ROOT.glob("[0-9]*")) if d.is_dir()] + return not_gitignored(dirs) + + +# +def report_example(ex: Path) -> tuple[int, int]: + """Print the mechanical report for one example; return (fails, warns).""" + + nb = ex / "example.ipynb" + print(f"# Mechanical checks: {ex}") + rows: list[tuple[str, str, str]] = [] + if nb.is_file(): + rows.append(("9 Stripped outputs", *check_stripped(nb))) + rows.append(("5 Roadmap/TOC", *check_roadmap_toc(nb))) + rows.append(("10 Prose voice", *scan_prose_voice(nb))) + else: + rows.append(("9 Stripped outputs", "FAIL", "no example.ipynb")) + rows.append(("3 Required files", *check_required_files(ex))) + rows.append(("2 Committed truth", *check_truth(ex))) + rows.append(("4 auto_export", *check_auto_export(ex))) + rows.append(("4 Artifacts", *check_artifacts(ex))) + for name, status, detail in rows: + print(f"{status:4} | {name:22} | {detail}") + fails = sum(1 for _, s, _ in rows if s == "FAIL") + warns = sum(1 for _, s, _ in rows if s == "WARN") + infos = sum(1 for _, s, _ in rows if s == "INFO") + print( + f"# {fails} FAIL, {warns} WARN, {infos} INFO " + "(INFO = a fact for the agent to resolve by reading, not a defect; " + "judgment criteria 1,6,7,8,11 and the prose/message parts of 5 need the read)" + ) + return fails, warns + + +# +def main() -> None: + """Report on one example (argv[1]) or every example (no argument).""" + + if len(sys.argv) == 1: + examples = all_example_dirs() + if not examples: + sys.exit(f"no example dirs found under {EXAMPLES_ROOT}") + totals = [0, 0] + for i, ex in enumerate(examples): + if i: + print() + f, w = report_example(ex) + totals[0] += f + totals[1] += w + print(f"\n# ALL {len(examples)} examples: {totals[0]} FAIL, {totals[1]} WARN") + elif len(sys.argv) == 2: + report_example(resolve_example(sys.argv[1])) + else: + sys.exit("usage: check_example_mechanics.py [example dir or NN_ prefix]") + + +if __name__ == "__main__": + main() diff --git a/.gitignore b/.gitignore index eba1072..44a79de 100644 --- a/.gitignore +++ b/.gitignore @@ -219,6 +219,10 @@ examples/simulatorBL931/ *.fit.h5 /fit_results/ examples/**/fit_results/ +# CSV/PNG trees written by the explicit export_fit(s) demos +examples/fitting_workflows/11_save_load_export/winner_base/ +examples/fitting_workflows/11_save_load_export/winner_2d/ +examples/fitting_workflows/20_multi_file_independent_fit/batch_export/ # Generated simulated data (from simulator and ML training examples) /simulated_data/ diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index acec30b..da1dc5f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -43,6 +43,13 @@ repos: types: [jupyter] stages: [pre-commit] + - id: nbformat-normalize + name: nbformat (normalize cell sources to lists) + entry: .venv/bin/python scripts/normalize_notebooks.py + language: system + types: [jupyter] + stages: [pre-commit] + - id: deptry name: deptry entry: .venv/bin/deptry . diff --git a/CHANGELOG.md b/CHANGELOG.md index 233741e..48a85c5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,29 @@ and this project adheres to [Semantic Versioning](https://semver.org/). This file is maintained using the shared changelog workflow in [`docs/ai/changelog.md`](docs/ai/changelog.md). +## [0.9.3] - 2026-06-29 + +### Added + +- **Live uncertainty accessors.** New `File.get_correlations()`, `File.get_conf_intervals()`, and `File.get_mcmc()` read uncertainty results directly off `model.result`, so workflows no longer index raw `result[1..4]` tuples. `get_mcmc()` returns a `ulmfit.MCMCResult` dataclass exposing `.table` (best-fit + quantile CIs), `.flatchain` (for `corner.corner`), and `.acceptance_fraction`. These are live-only views of the most recent fit; persisting `correl` / `acceptance_fraction` into saved slots is deferred. +- **MCMC noise-model controls.** `ulmfit.MC()` gains `sigma_ini` / `sigma_min` / `sigma_max` knobs that seed and bound the `__lnsigma` nuisance parameter sampled by `lmfit.emcee`, letting the noise level be estimated alongside the model parameters. + +### Changed + +- **Examples reorganized around user-workflow tracks.** The suite now progresses from basic fitting through model comparison, save/load/export, uncertainty analysis, and multi-file workflows, with clearer numbering and filenames. See `examples/fitting_workflows/README.md` for the legend and `docs/design/examples_upgrade.md` for the design. +- **Basic and post-fit workflows split more cleanly.** `01_basic_fitting` now focuses on first-fit results (`get_fit_results` + plots); comparison, persistence/export, and uncertainty analysis live in dedicated follow-up notebooks (`10`–`12`). +- **Multi-file independent fitting example added.** `20_multi_file_independent_fit` bridges single-file fitting and shared-parameter project fitting (`21_multi_file_shared_fit`). +- Benchmark harness (`docs/ai/benchmark.md`, `.claude/skills/benchmark/benchmark_gir.py`) updated for the new example numbering: batch mode (`--example 0`) iterates examples 1–4; project-level fitting now lives at `21_multi_file_shared_fit` and remains outside the harness. +- **MCMC quantile table / `mcmc.ci` no longer include fixed parameters.** `File.get_mcmc().table` and the persisted `mcmc.ci` previously emitted a `-1` sentinel row for every fixed parameter, which rendered as if it were a real quantile. The emcee CI build now iterates only sampled parameters (varying params + `__lnsigma`); fixed parameters get no row, mirroring `lmfit.conf_interval`. Old archives still load. +- **Convolution-placement validation relaxed for single-component models.** The "convolution cannot be the last component" rule now applies only to multi-component models, so a conv-only global dynamics element (e.g. `['IRF', ...]` in `add_time_dependence`) is accepted as documented in `Dynamics.set_frequency`. +- Plot-title time values are now formatted with a shared helper for consistent precision/units across fit plots; vertical axis labels and the Slice-by-Slice / 2D fit-result display were cleaned up. + +### Fixed + +- **`__lnsigma` leaked into the stored leastsq result after an MCMC fit.** `fit_wrapper` added the `__lnsigma` nuisance parameter to the live `par_fin.params` in place, so it persisted into `result[1]` (the leastsq result) after every MCMC run. The parameter set is now deep-copied before `__lnsigma` is added — emcee gets the copy, `result[1]` stays model-only. Was display-only (a spurious `__lnsigma` row in `display(result[1].params)` and `get_fit_results("sbs")`); metrics and save/export paths were already filtered. +- **Slice-by-Slice parallelism (`n_workers > 1`) failed under `%run notebook.ipynb`** with a `BrokenProcessPool` — spawn workers re-ran the notebook JSON as `__main__` and died. `utils.sbs.sanitized_spawn_main()` now hides a non-`.py` `__main__.__file__` for the pool's lifetime so workers start from the installed model only. +- **Non-numeric parameter values now raise a clear error.** Model-load value validation silently skipped its numeric/bounds checks when the first entry of a parameter info list was not an int/float, so a stray non-numeric scalar slipped past and failed cryptically downstream. It now raises `ModelValidationError` (hinting at the single-element `["expr"]` form for the expression case). Expressions are unaffected — they are exclusively the 1-element string form. + ## [0.9.0] - 2026-05-27 ### Added diff --git a/PLAN.md b/PLAN.md index fe42516..0d24ddf 100644 --- a/PLAN.md +++ b/PLAN.md @@ -2,8 +2,10 @@ No active multi-step feature in progress. -This file holds the working plan for active, multi-step feature work (see -`CLAUDE.md` → "Persistent State Management"). When a feature completes, its -plan is archived under `docs/design/archive/` and this file is cleared. +- Backlog lives in [`TODO.md`](TODO.md). +- Shipped-feature design notes live in [`docs/design/`](docs/design/) (and + archived deep-dives in [`docs/design/archive/`](docs/design/archive/)). -Most recently archived: [Fit Results Save/Load](docs/design/archive/fit_results_save_load_plan.md). +Populate this file when starting the next multi-step feature; clear it on +completion per `CLAUDE.md` (archive the design into `docs/design/` if the +decisions are durable, otherwise let the changelog stand as the record). diff --git a/TODO.md b/TODO.md index 2e2155e..806b3c4 100644 --- a/TODO.md +++ b/TODO.md @@ -3,12 +3,13 @@ ## Fitting - [ ] **Mismatched initial guesses**: round-trip tests — one each for basic, profile, profile+dynamics. +- [ ] **Conv kernel support is sized from the initial parameter value**: `Component.create_t_kernel` builds the kernel time axis once at model construction (`t_range = par_init * kernel_width`, e.g. ±4·SD for `gaussCONV`) and never rebuilds it. When the fitted width grows past its init, the kernel is silently truncated, biasing the recovered width (observed while building `04_parameter_profiles`, 2026-06-11: truth SD=10, init 5 → fitted SD≈10.8 at any SNR; 03's SD 0.148 vs truth 0.15 with init 0.1 is likely the same effect, mild). The GIR path snapshots the same static axis (`graph_ir.py`, `kernel_time`). Fix candidates: rebuild the kernel axis when the kernel parameter value changes; size the support from the parameter's max bound; or at minimum warn when `fitted_value * kernel_width` exceeds the kernel range. Workaround used in the examples: initialize conv widths generously above the expected value (commented in the YAMLs). -Note: `fitlib.py` hardcodes `__lnsigma` value/min/max for MCMC sampling — make configurable via `mc_settings` if users need it. ## Noise and simulation - [ ] **Simulator noise-language cleanup**: align simulator docs/metadata with the fit-results noise schema. Keep simulator `noise_type` meaning "noise distribution / random generator" (`gaussian`, `poisson`, `none`), not sigma shape. Fix the stale `Simulator.set_noise_type()` docstring that mentions `uniform`; clarify `detection` vs. `noise_type` vs. `noise_level`; and, for analog Gaussian simulations, consider saving the derived `sigma_data = noise_level * max(abs(clean_data))` alongside existing metadata. For parameter sweeps, store derived `sigma_data` per configuration when it depends on each clean dataset. +- [ ] **Warn on subcycle-boundary time samples**: in `Dynamics.normalize_time`, emit a warning when a time sample lands within epsilon of a subcycle boundary (`|t * f_eff - round(t * f_eff)| < eps`). Subcycle masks switch discretely there, so the sample's assignment — and hence the model prediction for that whole row — is sensitive to floating-point representation of the time axis. This silently biased a multi-cycle fit when synthetic data was generated on `np.arange` axes but fit against their `%.6e`-rounded CSV reload (see `03_multi_cycle_dynamics/data/generate_data.ipynb`, 2026-06-11). A warning turns that silent bias into a one-line diagnosis; it also flags the physically ambiguous case of measuring exactly at the switching instant. - [ ] **Future `sigma_type` expansion in FitResults**: after the first constant, user-supplied sigma schema lands, extend uncertainty handling beyond scalar `sigma_data`. Keep `noise_type` for the statistical assumption/distribution and use `sigma_type` for sigma shape: initially `constant`, later `per_spectrum` and `per_point`. Add HDF5 storage, validation, baseline/SBS/2D alignment, `compare_models()` behavior, and tests for vector/matrix sigma. Defer automatic Poisson-derived sigma until residual-space variance propagation is explicit. ## Performance & architecture @@ -16,6 +17,12 @@ Note: `fitlib.py` hardcodes `__lnsigma` value/min/max for MCMC sampling — make - [ ] **Project-level fit backend**: `Project.fit_2d()` already supports `Project`/`File`/`Static` vary levels, but it currently evaluates through `fit_project_mcp()` and `Model.create_value_2d()` rather than the GIR scheduler/evaluator path. Decide whether to lower the multi-file residual to GIR or explicitly prefer project-managed per-file loops when we want maximum graph-IR speedups. - [ ] **JAX backend / Jacobian follow-on**: if we revisit a JAX evaluator, analytic Jacobians, or optimizer replacement, use [docs/design/jax-planning.md](docs/design/jax-planning.md) as the roadmap for scope, sequencing, and open technical constraints. - [ ] **MCMC multiprocessing context**: `lmfit.emcee(workers=N)` currently inherits Python's default multiprocessing start method, which triggers a Python 3.12 `fork()` deprecation warning in multithreaded test runs. Investigate whether we can supply a `spawn`-backed worker pool or otherwise steer emcee/lmfit away from raw `fork`. +- [ ] **Define the results-data ownership boundary**: take a look at what should live as class attributes on the `trspecfit`/`mcp` Python classes (`File`/`Model`) versus inside the `FitResults` class. Where should the line be — should fit outputs (params, `conf_ci`, MCMC payload, correlations, acceptance fraction, diagnostics) all be unified under `FitResults`, or stay split between live `model.result[...]` and persisted slots? Then update all callers and the `get_*` accessor methods to match the chosen boundary. Sub-items: + - **Persist `correl` and `acceptance_fraction` into the slots**: 2026-06 added live-only accessors (`get_correlations`, `get_conf_intervals`, `get_mcmc`) reading `model.result` as a stopgap for notebook 12, so these are NOT yet saved. Add per-parameter correlations to the slot `params` payload and `acceptance_fraction` to the slot `mcmc` payload, with `.fit.h5` read/write support and save/load round-trip tests, so they survive persistence like the rest of the slot. + - **Relocate the live accessors to `FitResults`**: 2026-06 added `File.get_correlations`, `File.get_conf_intervals`, `File.get_mcmc` (and the private `File._result_model` resolver) reading `model.result[...]` directly. These conceptually belong on `FitResults` (like `compare_models`, which already lives there with `File.compare_models` as thin sugar). The existing `File.get_fit_results` is in the same boat. Decide whether all of these should move into `FitResults` (with thin `File.*` sugar that delegates), and whether they read live `model.result` or persisted slots — then move them and update callers (notebook 12 reads them). + - The raw list-index access (`result[1..4]`) and the deeper unified-results-object question are deferred to this item. +- [ ] **Disentangle plotting from saving/conversion in the fit pipeline**: figure rendering is currently entangled with data conversion and file IO. `fitlib.results_to_df` (results → DataFrame) and `File._save_2d_fit_legacy` / `_save_sbs_fit_legacy` (CSV writers) also render figures, and `fit_baseline` / `fit_slice_by_slice` / `fit_2d` reach plotting only by calling that save-legacy path. Split into (a) compute/convert, (b) explicit save/export, (c) an explicit plotting API — cf. the `_save_img_flag` helper and `FitResults.plot_residuals`. Until then, the fit methods gate display on `show_output` and saving on `auto_export` via a `save_files` flag through the legacy methods. Scope: beyond the examples-upgrade branch. +- [ ] **Decouple directory creation from path computation (`create_model_path`)**: `Project.create_model_path` ([trspecfit.py](src/trspecfit/trspecfit.py) ~L2167) `mkdir`s the `{path_results}/{file}/{fit_type}/{model}/` tree as a side effect of *computing* the path. Every fit method calls it to build the `save_path` handed to `fit_wrapper` (`fit_baseline` ~L2572, `fit_2d` ~L3983, spectrum ~L2804, sbs ~L3120), and the project plot-grid display builds image paths through it too (`fit_baselines` ~L1070, `fit_2d` ~L1432) — so empty `*_fits/` dir trees appear even when `auto_export: False` and nothing is written (observed in 21, 2026-06-27; every fitting example already does this). `fit_wrapper` only writes when `save_output=1 if auto_export else 0`. Fix: make `create_model_path` return the path *without* `mkdir`, and `mkdir`-on-write at the actual write sites (`fit_wrapper`'s save branch + the explicit `save_*`/`export_*` functions); the plot-grid readers then just build a path and `.exists()`-check. Do **not** gate on `auto_export` directly — explicit `save_fit()`/`export_fit()` legitimately need the dir and aren't `auto_export`-driven. Cosmetic only (the dirs are gitignored, no functional bug); blast radius spans baseline/spectrum/sbs/2d + savers, needs no-regression tests. Related to the plotting/saving disentanglement item above; scope: beyond the examples-upgrade branch. ## Testing @@ -27,7 +34,8 @@ Note: `fitlib.py` hardcodes `__lnsigma` value/min/max for MCMC sampling — make - [ ] **Document API tiers**: add a short guide that separates stable user API (`Project`, `File`, `Simulator`, `PlotConfig`), advanced public API (`mcp.Model`, `Component`, `Par`, `ParameterSweep`, `MC`), and internal implementation modules (`graph_ir`, `eval_1d`, `eval_2d`, low-level parsing/HDF5 helpers). Use this as the source of truth for docs, tests, examples, and AI-agent guidance. - [ ] **Add tool-neutral agent orientation**: add `AGENTS.md` or `docs/ai/agent-orientation.md` pointing agents to `CLAUDE.md`, `TODO.md`, `PLAN.md`, `docs/design/repo_architecture.md`, supported-model docs, common commands, and API-change guardrails. Keep it concise so any LLM can quickly find the intended workflow and repo boundaries. - [ ] **Add more AI-friendly task recipes**: extend `docs/ai/` with checklists for common repo changes, such as adding YAML syntax, adding plotting options, changing fitting workflows, modifying GIR/evaluator behavior, extending save/load fields, and preparing a release. -- [ ] **Upgrade example organization**: reorganize notebooks around user workflow tracks (data preparation, single-file fitting, multi-file fitting, synthetic data) and update the docs navigation accordingly. See [docs/design/examples_upgrade.md](docs/design/examples_upgrade.md). +- [ ] **`trspec.fit` project website**: stand up the site as the home for fully rendered example notebooks (plots, fit tables) so users can browse without installing — preferred over Read the Docs, which has build timeouts/execution limits for notebooks. Room to grow into interactive tooling: a model-builder UI (GUI that outputs the YAML model files) and other future work. Keep git notebook sources stripped (`nbstripout`); render/execute at publish time so outputs never drift from the code. +- [ ] **Revisit default `Project.name` for saving examples**: `Project.name` defaults to `"test"` ([trspecfit.py](src/trspecfit/trspecfit.py) ~L202), so a bare `save_fit()` / `save_fits()` with no path writes `./fit_results/test.fit.h5`. The example `project.yaml` files set no `name:`. When working through the saving notebooks (`11_save_load_export`, `20_multi_file_independent_fit`), decide on a convention — set a meaningful `name:` per example so the default archive path is self-describing, and/or keep using explicit content-named paths (`comparison.fit.h5`, `batch.fit.h5`). Pick one and apply consistently. - [ ] **Add minimal runnable workflow examples**: supplement notebooks with small script-like examples or docs snippets for the canonical public workflows: load data, load a model, set limits, fit baseline, fit 2D, inspect results, simulate data, and run a parameter sweep. - [ ] **Improve public validation errors**: make user-facing errors state what failed, where it failed (file/model/component/parameter when applicable), and what the user or agent should change next. Prioritize YAML parsing, model loading, fit setup, and unsupported-model fallback paths. - [ ] **Tighten public type hints and aliases**: reduce ambiguous `Any` on public APIs, document key aliases such as `ModelRef`, and keep return types crisp for IDEs, Pyright, generated docs, and LLM code navigation. diff --git a/docs/ai/benchmark.md b/docs/ai/benchmark.md index 7ba23b3..1378bef 100644 --- a/docs/ai/benchmark.md +++ b/docs/ai/benchmark.md @@ -9,7 +9,7 @@ on an example fitting workflow. ## Available examples ```bash -ls -d examples/fitting_workflows/0[0-9]_*/ 2>/dev/null | \ +ls -d examples/fitting_workflows/[0-9][0-9]_*/ 2>/dev/null | \ grep -v _fits | \ while read -r d; do printf ' %s\n' "$(basename "$d")"; done ``` @@ -22,14 +22,17 @@ different GIR paths: | # | example | GIR path exercised | |---|-----------------------------|--------------------| -| 1 | `01_basic_fitting` | convolution (`MonoExpPosIRF` -> `*CONV` kernel) | -| 2 | `02_dependent_parameters` | plain dynamics, no conv/subcycle/profile (default) | -| 3 | `03_multi_cycle` | subcycle dynamics | -| 4 | `04_par_profiles` | profile models | -| 5 | `05_project_level_fitting` | not currently supported by the benchmark harness | +| 1 | `01_basic_fitting` | convolution (`MonoExpPosIRF` -> `*CONV` kernel) | +| 2 | `02_dependent_parameters` | plain dynamics, no conv/subcycle/profile (default) | +| 3 | `03_multi_cycle_dynamics` | subcycle dynamics | +| 4 | `04_parameter_profiles` | profile models | +| — | `10_model_comparison`, `11_save_load_export` | not benchmark fixtures (model-comparison / persistence demos) | +| — | `20_multi_file_independent_fit`, `21_multi_file_shared_fit` | not currently supported by the benchmark harness | Example 02 is the default because it is the cleanest baseline comparison -(pure dynamics, no side paths). +(pure dynamics, no side paths). The harness discovers example folders by +their `NN_` numeric prefix, so example numbers in `--example N` map to the +folder names above. ## Task diff --git a/docs/ai/check-example.md b/docs/ai/check-example.md new file mode 100644 index 0000000..1c0b1e7 --- /dev/null +++ b/docs/ai/check-example.md @@ -0,0 +1,244 @@ + +# Check Example Quality + +Shared source of truth for auditing an `examples/fitting_workflows/` notebook +against the gold-standard bar before a merge or release. These eleven criteria +were distilled from `01_basic_fitting` while upgrading the example set; this +doc is their permanent home. + +## Scope + +This check accepts one argument: **the example to audit**, given as a directory +path or an `NN_` prefix resolved under `examples/fitting_workflows/` +(e.g. `04`, `04_parameter_profiles`, or a full path). With no argument, audit +every `examples/fitting_workflows/NN_*/` directory and print one table per +example plus a roll-up. + +## Grades + +The **agent is the grader**; the mechanical pre-pass only supplies evidence. +For each criterion report one of: + +- **PASS** — criterion met. +- **WARN** — partially met or a judgment call the author should confirm + (e.g. narrative present but a section never says *why*). +- **FAIL** — criterion not met; list the specific gap with file/cell. +- **N/A** — criterion does not apply to this notebook's deliberate variant + (e.g. `auto_export` on an export-topic notebook). State *why* it is N/A. + +The pre-pass also prints **INFO** lines — facts it found but cannot judge +(missing `data/`, no `*_truth.yaml`, `auto_export` unset, prose-voice +candidates). These are **not defects**: resolve every INFO to PASS / N/A / FAIL +by reading the notebook. A clean example ends with **0 FAIL, 0 WARN** even when +the pre-pass emitted several INFO lines. + +Run the mechanical checks first, then read the notebook and YAMLs for the +judgment checks. Work through the list in order. + +## Mechanical pre-pass + +```bash +# one example, or omit the argument to sweep every example: +.venv/bin/python .claude/skills/check-example/check_example_mechanics.py +``` + +This gathers evidence for the scriptable criteria (stripped outputs, required +files, committed truth, `auto_export`, side-effect artifacts, the roadmap/TOC +numbering). It emits **PASS/WARN/FAIL** for what it can decide deterministically +(committed outputs and artifacts FAIL; the roadmap/TOC numbering PASS or WARN); +everything intent-dependent (missing `data/`, no `*_truth.yaml`, `auto_export` +unset) and +the prose-voice candidates come out as **INFO** for you to resolve. Fold its +output into criteria 2, 3, 4, 5, 9, and 10 below. It does **not** execute the notebook +(criterion 1 is the slow one — run it separately). + +## 1. Runs clean end-to-end + +```bash +.venv/bin/jupyter nbconvert --to notebook --execute --stdout \ + examples/fitting_workflows//example.ipynb > /dev/null +``` + +PASS if it exits 0 with zero `stderr`/error outputs and zero warnings in cell +outputs. An *unavoidable* warning must carry an explaining markdown note in the +notebook; an *avoidable* one must be fixed at the source (e.g. `try_ci=0` on a +baseline fit that otherwise prints repeated `lmfit.confidence` warnings). WARN +if it runs but emits an unexplained-but-benign warning; FAIL on any error or +nonzero exit. + +## 2. Truth-anchored + +The closing section must let the reader verify the fit against ground truth: + +- **Synthetic (default):** committed `data/*_truth.yaml` regenerable via + `data/generate_data.ipynb`, and a closing section that quotes the truth + values next to the fitted ones. +- **Real-data variant:** measured data kept because known physics anchors the + fit. State the data is real, document provenance, and compare to literature + values in the closing section. +- **Inline-synthetic variant:** generation stays inline when the tunable ground + truth is itself the teaching device. Keep the truth constants in one labeled + cell and print them. + +FAIL if there is no truth anchor of any kind. WARN if truth exists but the +closing section never surfaces it for comparison. + +## 3. Self-contained, or a signposted reuse of a sibling + +Default: `data/`, the model YAMLs, and `project.yaml` live in the example dir +and the notebook stands alone. Deliberate, clearly-signposted reuse of a +sibling is equally fine — the standard is *documented handoff*, not *zero +dependency*. Recognized handoffs: a `%run` preamble that re-runs a sibling +in-kernel, or a relative-path load of a sibling's data instead of duplicating +it. FAIL only on an **undocumented** cross-notebook dependency — a path into a +sibling with no prose explaining it. If the reuse is stated up front, PASS. + +## 4. No surprise side-effects + +`project.yaml` sets `auto_export: False` with an explanatory comment, so the +fit calls don't spray CSV/PNG dumps. N/A when persistence/export is the +notebook's actual topic — say so. + +Artifact severity: **committed** CSV/PNG/`.fit.h5` fit outputs FAIL (they +pollute the repo). **Untracked/gitignored** outputs are reported INFO, not a +failure — they are transient (left by a local run, or expected for the export +demos) as long as they are gitignored. Empty `*_fits/` directory trees from +`create_model_path` are the known eager-mkdir quirk (see TODO.md) and are +ignored entirely. `data/*.csv` inputs are never counted as artifacts. + +## 5. One main message, why-driven narrative & roadmap-as-TOC + +Three parts: + +- **One clear main message.** The notebook has a single takeaway, stated + plainly in the opening — e.g. 10: "`file.compare_models()` ranks candidate + models, at any fit level"; 20: "a `Project` fits many files with shared setup + but independent per-file fits". Every section serves that message. If you + cannot name it in one sentence, the notebook is doing too much (see also 7, + scope). WARN if the opening never states a single takeaway, or the message is + diffuse across several competing points. +- **Numbered roadmap doubles as a table of contents.** The opening cell's + roadmap uses the *same numbers* as the `## N` section headers, so step *N* + points the reader straight at section *N* (the mechanical pre-pass checks + this). The roadmap may be a numbered **list** or a numbered **table column** + (an overview table whose first column is `1, 2, 3 …`). The `## N` headers + must themselves be consecutive (a gap like `## 0,1,2,4,5` is the bug this + catches); a leading `## 0` *setup* section (e.g. data generation or a + preamble) is allowed and need not appear in the roadmap. WARN when the + roadmap does not match the section numbers — either align it, or, if that + numbered list is doing something else, bullet it so it doesn't masquerade as + a TOC and add a real roadmap. +- **Why, not just what.** Each section explains *why* the step exists (e.g. + 01's "Why global?", 20's "Why `Project` instead of a bare loop?"), not just + what the next call does. WARN if the prose is purely procedural ("now we call + X") with no motivation. +- **The message is demonstrated, not just asserted.** A concrete result proves + the claim in-notebook — a result table, a diagnostic plot, an artifact + inspection, or a sanity check, not prose alone. (Broader than criterion 2, + which is specifically the ground-truth comparison.) WARN if the takeaway is + stated but never shown by a result. + +## 6. Deliberate kwargs + +Non-obvious arguments carry a short inline comment; the notebook does not lean +on defaults that produce unexplained output. (e.g. `try_ci=0`, `stages=2`, +`time_type='ind'`, generously-initialized convolution widths.) WARN per +unexplained non-obvious kwarg. + +## 7. Scope discipline + +One topic per notebook. Adjacent topics are delegated via valid relative links, +not re-taught. The notebook closes with **Tips** and **Next Steps** sections, +and the Next Steps links resolve. FAIL on a broken relative link; WARN on +scope bleed or a missing Tips/Next Steps close. + +**Name the nearby trap.** If the notebook sits next to a confusable API or +workflow, it should call out the trap explicitly and link the right neighbor — +e.g. 20 says why `for f in files: f.fit_2d(...)` is the independent-fit path and +`project.fit_2d()` would be the *shared*-parameter path (→ 21). WARN when a +foreseeable "used the wrong neighbor's call" mistake is left unaddressed. + +## 8. Commented YAMLs + +Model YAMLs say what each block is for and point at the `functions/` source for +the available functions/parameters. Fixed parameters are normalized to +`[value, False]` (no stale bounds). WARN on an uncommented or stale YAML. + +## 9. Stripped outputs + +The committed `.ipynb` has zero cell outputs and null `execution_count` +(`nbstripout` stays installed). Rendered outputs are produced at docs-build +time, never committed. FAIL if any cell carries committed output. + +## 10. Human prose voice + +The prose reads as written by the library's authors, not generated. This is a +judgment call — read the markdown cells and quote the offending line. Flag +(WARN): + +- Filler sentence fragments standing in for sentences ("Multi-file workspace, + per-file independent fits."). +- Formulaic scaffolding: "N concrete payoffs:", "it's worth noting", "In this + section we will", "Let's dive in". +- Hollow parallelism — every bullet an identical "term — em-dash gloss" shape, + or "not just X, but Y" where the contrast adds nothing. +- Redundant restatement: the same idea in two consecutive sentences. +- Inflated vocabulary in a technical doc: delve, leverage, seamless, robust + (when not a real property), crucial, comprehensive, powerful, utilize, + showcase, realm, landscape, testament, underscores. + +Do **not** flag em-dashes, contrast, or precise technical phrasing on sight — +this repo uses all three well. Flag them only when they are padding. The +mechanical pre-pass emits INFO-only candidates (a high-precision word/phrase +list); treat those as pointers to read, never as failures. + +## 11. Method assumptions & failure modes + +For a non-trivial method, the notebook teaches the key assumption, degeneracy, +or failure/convergence diagnostic *where it bites* — not just the happy path. +This is what separates a recipe from an example that builds judgment. Typical +traps: parameter identifiability/degeneracy (what must be fixed vs fit), what a +fit metric or residual can and cannot tell you, sampler convergence (walkers, +burn-in, autocorrelation), kernel truncation, aliasing. + +**N/A for basic-mechanics notebooks** where the method carries no non-obvious +caveat — say N/A, don't invent one. WARN when a method *does* have a well-known +trap that the notebook silently skips. + +## Known pitfalls (carry-over lessons) + +Hard-won gotchas worth re-checking when a criterion looks borderline: + +- **`%%capture` path quoting (IPython 9.x):** a bare path in `%cd -q ../dir` + tokenizes as a malformed number and crashes. Quote it. +- **Convolution kernel sizing:** `create_t_kernel` sizes the kernel from the + *initial* parameter value and never rebuilds it — a too-small init silently + truncates the kernel and biases the fitted width. Initialize conv widths + generously above the expected value. +- **Subcycle-boundary time samples:** generate synthetic multi-cycle data on + the *reloaded* CSV axes, not the in-memory `np.arange` axes — boundary-exact + samples flip subcycle assignment under `%.6e` rounding and bias the fit. +- **Baseline-window IRF contamination:** an IRF onset at `t0` leaks the + convolved dynamics back into the baseline window; leave enough clean pre-t0 + spectra (extend the time axis) rather than narrowing the baseline window to + a few points. + +## Summary + +Print a table: + +| # | Criterion | Status | Notes | +|---|-----------|--------|-------| +| 1 | Runs clean end-to-end | ... | ... | +| 2 | Truth-anchored | ... | ... | +| 3 | Self-contained directory | ... | ... | +| 4 | No surprise side-effects | ... | ... | +| 5 | Main message, narrative & roadmap-as-TOC | ... | ... | +| 6 | Deliberate kwargs | ... | ... | +| 7 | Scope discipline | ... | ... | +| 8 | Commented YAMLs | ... | ... | +| 9 | Stripped outputs | ... | ... | +| 10 | Human prose voice | ... | ... | +| 11 | Method assumptions & failure modes | ... | ... | + +Then list every WARN/FAIL with an actionable next step. diff --git a/docs/ai/index.md b/docs/ai/index.md index 3d33fda..7a240b7 100644 --- a/docs/ai/index.md +++ b/docs/ai/index.md @@ -10,5 +10,6 @@ add-function benchmark changelog check-docs +check-example code-review ``` diff --git a/docs/design/examples_upgrade.md b/docs/design/examples_upgrade.md index 6fc6637..9dadb26 100644 --- a/docs/design/examples_upgrade.md +++ b/docs/design/examples_upgrade.md @@ -1,464 +1,145 @@ -# Examples Upgrade Plan +# Examples Architecture -Design note for a future branch that reorganizes the example notebooks around -the way users actually approach the package. This is deliberately separate from -the fit-results save/load branch: the current branch should finish the archive -feature with minimal examples/docs coverage, then merge. The broader examples -upgrade is a teaching and UX project with enough file movement and narrative -work to deserve its own branch. +How the example tree under `examples/` is organized and the decisions behind +it. Examples are grouped by how users actually approach the package — by task +and mindset — rather than as one linear tutorial. -## Decisions (locked) +This doc is about *structure*. For the quality bar every notebook must meet +(runs clean, truth-anchored, one clear message, …) see +[`../ai/check-example.md`](../ai/check-example.md), the source of truth for the +`/check-example` skill. -- Track-based navigation replaces the linear "walk forward" path. The - quickstart still recommends `01_basic_fitting` as the first notebook, but - does not imply that every user should walk every example in order. -- Top-level directories for this examples-upgrade pass: `fitting_workflows/` - (existing name kept) and `synthetic_data/` (renamed from - `data_generation/`). No `data_preparation/` track in this pass. -- Inside `fitting_workflows/`, layout is flat with three numeric blocks: - **01–04** = fitting skills on a single file; **10–11** = post-fit work - (comparison, persistence, export); **20+** = multi-file workflows. - `fitting_workflows/README.md` documents the legend. -- `10_model_comparison` is strictly about model comparison. The - persistence / inspection / export side (save/load h5, browse loaded - archives, ship single slots, the two-channels framing) moves to a - sibling notebook `11_save_load_export`. Each notebook has one job, and - notebook 11 gets a discoverable filesystem location that can be linked - from `save_fit` / `export_fit` docstrings, the README, and the CHANGELOG. -- Notebook 11 uses notebook 10's full pipeline as its preamble via the - IPython `%run` magic (`%run ../10_model_comparison/example.ipynb`), - preceded by a one-line markdown pointer ("see `10_model_comparison` - for the fitting/comparison details; this notebook focuses on what to - do with the results"). Output suppression rides on the existing - `project.yaml` knobs already used by `10_model_comparison` - (`show_output: 0`, `auto_export: false`); `%%capture` is the fallback, - not the default mechanism. Expected preamble runtime ~30–40 s - (baseline fits <1 s each, SbS ~10 s each, 2D fits a few seconds each) - — acceptable for a notebook a reader opens deliberately. Single - source of truth: notebook 10 owns the fit pipeline; notebook 11 - inherits any future updates automatically and ends up with rich state - (baseline + SbS + 2D slots, σ snapshot, conf_ci) available for the - persistence demos. -- Casual user's mental model = `File`. `file.save_fit()` saves a snapshot of - completed fits for this file, keeping the latest slot per model / fit type / - selection (snapshot semantics inherited from `Project.save_fits`). It is the - casual user's "save all current fits for this file" API. -- Model comparison (`FitResults.load` + `compare_models`) is its own notebook - (`10_model_comparison`), **not** part of `01_basic_fitting` — comparison - requires fitting two models, which doubles the cognitive load of the basic - notebook. -- Export terminology: **export** = one-way CSV/PNG for humans + tools like - Origin; **save/load** = HDF5 round-trip via the `FitResults` archive. -- `Project.auto_export` (default `True`, configurable via `project.yaml` or - post-init mutation) gates the fit-completion CSV/PNG side effects. The basic - notebook documents the default behavior and shows the opt-out. +## Conceptual split -## Motivation +The example set reinforces a three-object split: -The fit-results work introduces a clearer split between: - -- `File` as the natural surface for fitting and exporting one dataset. -- `Project` as configuration, workspace, multi-file coordination, and archive +- **`File`** — the natural surface for fitting and exporting one dataset. +- **`Project`** — configuration, workspace, multi-file coordination, archive ownership. -- `FitResults` as the inspection/comparison object for completed fits. - -The examples should reinforce that split. Users who are thinking "fit file 1, -export the fit, load it into Origin" should not feel that they need to -understand the full `Project` model. Power users should still have a clear path -to multi-file fitting, project-level shared fits, archives, and model -comparison. +- **`FitResults`** — the inspection/comparison object for completed fits. -## Current State +A user thinking "fit file 1, export the fit, load it into Origin" should not +need the full `Project` model; a power user still has a clear path to +multi-file and shared-parameter fitting, archives, and comparison. -The examples are currently organized as: +## Directory layout ```text examples/ - data_generation/ - simulator/ - ml_training/ fitting_workflows/ - 01_basic_fitting/ + 01_basic_fitting/ # 0x: single-file fitting skills 02_dependent_parameters/ - 03_multi_cycle/ - 04_par_profiles/ - 05_project_level_fitting/ + 03_multi_cycle_dynamics/ + 04_parameter_profiles/ + 10_model_comparison/ # 1x: post-fit work + 11_save_load_export/ + 12_uncertainty_mcmc/ + 20_multi_file_independent_fit/ # 2x: multi-file workflows + 21_multi_file_shared_fit/ + synthetic_data/ + 01_simulator/ + 02_ml_training_data/ ``` -This is already close in one respect: simulation and ML training data are -separate from fitting. The weakness is that all fitting notebooks live in one -linear sequence, even though they represent different user mindsets: - -- Single-file fitting skills (`01` through `04`). -- Post-fit comparison (currently absent). -- Multi-file / project-level fitting (`05`, with no bridge between the - single-file basics and full project-level shared fits). +Numeric-block legend (documented in `fitting_workflows/README.md`): -The current quickstart also tells users to start at `01` and work forward. That -is useful for a tutorial path, but less useful once examples cover multiple -tracks. +- **0x** — fitting skills on a single file. +- **1x** — post-fit work (comparison, persistence, export, uncertainty). +- **2x** — multi-file workflows. -## User Workflows +Flat layout with three blocks keeps alphabetical sort intact while making the +category structure visible without an extra directory level. Numbering restarts +at each block boundary as notebooks are added. -### Single-file / Origin-style user +## User workflows → entry points -This user has one processed dataset and wants to fit it, export tables/plots, -and keep working in external tools. +Track-based navigation replaces a linear "walk every notebook in order" path. +The quickstart still recommends `01_basic_fitting` first, but does not imply +every user walks the whole sequence. -Primary API: +**Single-file / Origin-style user** — one dataset; fit, export, keep working in +external tools. Entry: `01_basic_fitting`. ```python -file.fit_baseline(...) -file.fit_2d(...) -file.export_fit() # CSV + PNG, Origin-friendly -file.save_fit() # HDF5 archive snapshot for this file +file.fit_baseline(...); file.fit_2d(...) file.get_fit_results(fit_type="2d") +file.export_fit() # one-way CSV + PNG, Origin-friendly +file.save_fit() # HDF5 archive snapshot for this file ``` -The `Project` should appear as setup/context, not as the main conceptual object. -For this user, `Project` is mostly where config, paths, plotting defaults, and -model files live. - -### Multi-file individual fitting user +`Project` is setup/context here (paths, plotting defaults, model files), not the +main object. -This user has several files but wants to fit each file separately. They want a -shared loop, consistent settings, per-file exports, and a summary view. - -Primary API: +**Multi-file independent user** — several files, each fit separately, with +shared setup and a summary view. Entry: `20_multi_file_independent_fit`. ```python -project = trspecfit.Project(...) -files = [...] - -for file in files: - file.fit_baseline(...) - file.fit_2d(...) - -project.export_fits() # one coherent tree across files -project.save_fits() # one portable HDF5 for the batch -project.results.compare_models(file=files[0], ...) +for f in files: f.fit_baseline(...); f.fit_2d(...) +project.export_fits() # one coherent tree across files +project.save_fits() # one portable HDF5 for the batch +project.results.compare_models(...) # cross-file survey (no file= filter) ``` -This is the bridge workflow: `Project` is useful as a collection and session -workspace, but each fit remains file-scoped. - -### Project-level / shared-fit user - -This user intentionally wants shared parameters across multiple files and is -ready for `Project` to be an active fitting object. +The bridge workflow: `Project` as a collection/session workspace, each fit still +file-scoped. -Primary API: +**Shared-fit / power user** — shared parameters across files; `Project` is an +active fitting object. Entry: `21_multi_file_shared_fit`. ```python -project.fit_2d(...) +project.fit_2d(...) # true joint fit project.save_fits(...) project.results.compare_models(...) ``` -This workflow is more complex and should come after multi-file individual -fitting, not immediately after single-file basics. - -### Synthetic-data / ML user - -This user is working with forward simulation, validation, or training data. -They are not preparing experimental data and not primarily fitting an existing -file. The current simulator and ML training notebooks belong together. - -## Proposed Directory Layout - -```text -examples/ - fitting_workflows/ # existing name kept - 01_basic_fitting/ # block 0x: fitting skills (single-file) - 02_dependent_parameters/ - 03_multi_cycle_dynamics/ # renamed from 03_multi_cycle - 04_parameter_profiles/ # renamed from 04_par_profiles - 10_model_comparison/ # block 1x: post-fit work - 11_save_load_export/ # block 1x: post-fit work (NEW) - 20_fit_each_separately/ # block 2x: multi-file (NEW, bridge) - 21_project_level_shared_fit/ # was 05_project_level_fitting - synthetic_data/ # renamed from data_generation - 01_simulator/ - 02_ml_training_data/ -``` - -Numbering convention documented in `fitting_workflows/README.md`: - -- **0x** — fitting skills on a single file. -- **1x** — post-fit work (comparison, persistence, export). -- **2x** — multi-file workflows. - -The flat layout with three numeric blocks keeps alphabetical sort intact while -making the category structure visible without an extra directory level. -Numbering restarts at the next block boundary as new notebooks are added -within a category. - -## Notebook Content Targets - -### `fitting_workflows/01_basic_fitting` - -Core "one file" story: - -- Load processed `data`, `energy`, and `time`. -- Fit baseline, optional slice-by-slice, and 2D model. -- Show `file.get_fit_results(...)`. -- Show `file.export_fit()` as the Origin-friendly CSV/PNG workflow. -- Show `file.save_fit()` as the archive-snapshot persistence (keeps the latest - slot per model / fit type / selection for this file). -- **Callout**: `fit_*` methods auto-write CSVs/PNGs to `project.path_results` - on completion by default. The notebook shows both the default and the - `project.auto_export = False` opt-out (also settable via `project.yaml`). -- **Out of scope here**: `FitResults.load` and `compare_models` — those move - to `10_model_comparison` so this notebook stays focused on the casual user's - single-file path. - -### `fitting_workflows/10_model_comparison` - -Post-fit comparison story (NEW). Strictly model selection — persistence, -inspection, and export move to the sibling notebook `11_save_load_export` -so each notebook has one job. - -- Two models, one file. Compress the fitting cells — readers have seen - the fit API in 01–04, so this notebook glosses over fitting and - focuses on comparison. -- Three comparison stories, each isolating one structural choice: - baseline (line shape), SbS (parsimony), 2D (instrument response). -- In-session comparison via `project.results.compare_models(...)` and - the sugar delegate `file.compare_models(...)`. -- `compare_models` aggregation modes: default `median`, `sum`, and - `long` for per-slice rows. Close §6 with a "two practical questions" - payoff — "which model fits spectrum #4 best?" (long form + slice - filter) and "which model fits best across the board?" (sum-aggregated, - sorted by AIC). This motivates `long` form for the batch-of-spectra - use case (SbS as N independent 1D fits, not necessarily time). -- `plot_residuals` at both ends: 1D obs+fit+residual for baseline, - shared-scale residual heatmaps for 2D (where the IRF residual band is - the decisive visual). - -Persistence content (`save_fit` / `FitResults.load` / `compare_models` -on loaded archives / slot anatomy / filtered single-slot ship / two -channels / overwrite semantics / σ-snapshot recalibration) does **not** -live here. See `11_save_load_export`. - -### `fitting_workflows/11_save_load_export` - -Save / load / export story (NEW). The canonical reference for the -`FitResults` archive API, used after a reader has seen fitting and -comparison. - -**Preamble pattern** (first two cells): - -1. Markdown pointer to `10_model_comparison` ("see that notebook for the - fits' details; this one focuses on what to do with the results"). -2. A single code cell that runs notebook 10's content with suppressed - output: - - ```python - %run ../10_model_comparison/example.ipynb - ``` - - IPython `%run` executes the target notebook in the current kernel, - so all of notebook 10's variables (`file`, `project`, fitted models) - are in scope below. Output suppression rides on the existing - `project.yaml` knobs (`show_output: 0`, `auto_export: false`). - `%%capture` is the fallback if any output leaks past the YAML knobs. - Runtime ~30–40 s. - -After the preamble, the actual content: - -- `file.save_fit("comparison.fit.h5")` and `FitResults.load(path)` — - the canonical round-trip with no live `Project` on the reload side. -- `loaded.compare_models(...)` showing the same comparison API works - identically against an on-disk archive (sanity check, not the primary - point). -- Filtered single-slot save (`save_fit(path, model=..., fit_type=...)`) - and the parallel `export_fit` with the same filters. "Ship the - winners" as the natural next step once a reader has a verdict. -- The two channels framed by audience: HDF5 (structured, lossless, - σ-snapshot included, round-trips back into trspecfit — for *future - you* and other trspecfit users) vs CSV/PNG tree (one-way — for - Origin, MATLAB, paper plots, non-trspecfit colleagues). -- `FitResults` query API: `files()`, `models()`, `find()`, `get()`, - and slot anatomy via `dataclasses.fields(slot)` rendering shapes for - arrays/frames and keys for dicts (every constituent part is - discoverable without opening the `.h5`). -- Overwrite / slot-collision semantics on `save_fit` (append-by-default, - `FileExistsError` on slot collision unless `overwrite=True`). -- σ-snapshot semantics — calibrated columns survive load without - re-`set_sigma()`; what-if recalibration via `chi2_red_raw`. - -The preamble pattern is preferred over an inline stripped-down setup -because (a) single source of truth — notebook 10 owns the fit pipeline, -notebook 11 inherits future updates automatically — and (b) rich state: -all slot types (baseline + SbS + 2D, with conf_ci on baseline) are -available for the persistence demos, not just a minimum quorum. The -~30–40 s runtime cost is acceptable for a notebook a reader opens -deliberately. - -### `fitting_workflows/20_fit_each_separately` - -Bridge story (NEW): - -- One model definition and one set of fit limits applied across N files - (avoids the duplicated setup code a bare `for file in files: ...` loop - would require without `Project`). -- `project.export_fits()` produces a single coherent directory tree - (`//__/...`) — easier to diff or zip than - N separate per-file dumps. -- `project.results.compare_models(file=...)` works across the full batch, - including replicates of the same physical sample. -- `project.save_fits(path)` packages the whole batch into one portable HDF5. -- Concrete contrast: mention what is lost when running the loop without - `Project` (the four points above) — makes the value prop explicit rather - than implicit. - -This notebook makes the distinction clear: multi-file workspace does not -necessarily mean shared/project-level fitting. - -### `fitting_workflows/21_project_level_shared_fit` - -Power-user story: - -- Load multiple related datasets. -- Define shared and per-file parameters. -- Run `project.fit_2d(...)`. -- Save/archive results with `project.save_fits(...)`. -- Compare/inspect via `project.results` or loaded `FitResults`. - -This is where `Project` becomes the main object. The notebook should note that -the joint multi-file residual is currently in MVP state: it is not yet lowered -to GIR (see `TODO.md`), which is the source of the slowness — not a permanent -characterization. - -### `synthetic_data` - -Forward-model story: - -- `01_simulator`: generate known-truth spectra for validation and demos. -- `02_ml_training_data`: sweep parameter space and save training datasets. - -These examples can keep using `Project`/`File` internally because the simulator -needs a model, but the section is described as synthetic data generation, not -as a fitting tutorial. - -## Docs Navigation - -The examples documentation moves from a single linear path to a "choose your -track" entry point: - -- New user with one processed file: start at - `fitting_workflows/01_basic_fitting`. -- Comparing two fits on one file: start at - `fitting_workflows/10_model_comparison`. -- Saving, loading, or exporting fit results (HDF5 archive or CSV/PNG - tree): start at `fitting_workflows/11_save_load_export`. -- Many files, separate fits: start at - `fitting_workflows/20_fit_each_separately`. -- Shared/global fit: start at - `fitting_workflows/21_project_level_shared_fit`. -- Simulation or ML training data: start at `synthetic_data`. - -The quickstart can still recommend the basic fitting notebook as the first -notebook, but it should not imply that every user should walk every example in -numerical order. - -## Save/Export/Load Presentation - -The examples should be careful about language: - -- Use **export** for one-way CSV/PNG output intended for humans and tools like - Origin: `file.export_fit()` / `project.export_fits()`. -- Use **save/load** for round-trippable HDF5 fit-result archives: - `file.save_fit()`, `project.save_fits()`, `FitResults.load(...)`, - `project.load_fits(...)`. -- Keep individual export visibly supported. The deprecated methods are the old - method names and legacy implementations, not the single-file export workflow. -- Present `FitResults` as the result browser/comparison object, not as - something casual single-file users must understand before exporting. - -**Auto-export side effect.** `fit_*` methods write CSVs/PNGs to -`project.path_results` automatically on completion by default. Explicit -`file.export_fit()` / `project.export_fits()` calls are the re-runnable, -slot-filtered version of that same content. `project.auto_export = False` -(also settable via `auto_export: false` in `project.yaml`) makes the explicit -path the only one that writes — useful for parameter sweeps, ML training-data -generation, and the long-term real-time fitting goal. Notebooks should -describe both the default and the opt-out, so users are not surprised by -files appearing on disk before they "exported." - -## Migration Plan - -1. Finish the current fit-results save/load branch with minimal notebook/docs - coverage: - - Extend `01_basic_fitting/example.ipynb` with a final section demonstrating - `file.save_fit()` + `file.export_fit()` (no `compare_models` / `load` — - those belong in `10_model_comparison`, written in the follow-up branch). - - Make sure `file.export_fit()` is presented as the Origin-style path. - - Run tests and merge. - -2. Start a new branch for the examples upgrade. - -3. Move current notebooks into the new structure: - - `fitting_workflows/01_basic_fitting` → unchanged - - `fitting_workflows/02_dependent_parameters` → unchanged - - `fitting_workflows/03_multi_cycle` → - `fitting_workflows/03_multi_cycle_dynamics` - - `fitting_workflows/04_par_profiles` → - `fitting_workflows/04_parameter_profiles` - - `fitting_workflows/05_project_level_fitting` → - `fitting_workflows/21_project_level_shared_fit` - - `data_generation/simulator` → `synthetic_data/01_simulator` - - `data_generation/ml_training` → `synthetic_data/02_ml_training_data` - -4. Split and add notebooks: - - `fitting_workflows/10_model_comparison/` — already exists post - fit-saving merge. Trim to comparison-only: lift §8 (Save → Load → - Compare Across Sessions), §9 (Browse the Loaded Archive), the - "Ship just the winning fits" subsection, and the persistence - bullets/tips into `11_save_load_export`. Update its intro - table-of-contents (drop bullets about save/load/export) and the - Tips block accordingly. - - `fitting_workflows/11_save_load_export/` — NEW. Two-cell preamble - (markdown pointer + `%run ../10_model_comparison/example.ipynb`), - then the content lifted from the pre-split notebook 10. See the - content target above for the full scope. - - `fitting_workflows/20_fit_each_separately/` — NEW. - -5. Add `fitting_workflows/README.md` documenting the 0x / 1x / 2x numeric-block - legend. - -6. Update `examples/README.md`, `docs/examples/index.rst`, and - `docs/quickstart.md` to use the track-based navigation. Grep for hardcoded - old paths first. - -7. Run notebook smoke checks or at least path/import checks after the moves. - -## Non-goals For The Save/Load Branch - -- Do not reorganize the full `examples/` tree in the save/load branch. -- Do not rewrite every existing notebook to the new teaching architecture - before merging the archive work. - -The save/load branch should only make the new feature discoverable enough that -users are not stranded. The full teaching architecture belongs in the follow-up -examples branch. - -**Data-preparation workflows.** Dark subtraction, detector calibration, and -pixel-to-energy mapping are upstream preprocessing — out of scope for this -examples-upgrade pass. Dark subtraction and detector calibration may be too -instrument-specific for this repo's core example tree. Energy-axis calibration -by fitting reference spectra is closer to `trspecfit`'s value proposition, so -it can be revisited later if we have a compact, shareable Au 4f / valence-band -style dataset and a workflow that teaches calibration without turning into an -instrument-control tutorial. - -## Open Questions - -- Should moved notebooks preserve old numeric prefixes exactly, or use the new - block scheme? **Resolved**: use the new 0x / 1x / 2x block scheme; document - the legend in `fitting_workflows/README.md`. -- Should the examples upgrade include a compatibility note for old paths, or - is this acceptable as a clean pre-1.0 examples reorganization? **Resolve via - grep** of `docs/`, `README.md`, `examples/README.md`, and any reference in - the docstrings before the rename branch starts — the answer follows the - number of hits. +More complex; comes after multi-file independent, not straight after the basics. +The joint multi-file residual is currently MVP — not yet lowered to GIR (see +`TODO.md`), which is the present source of its slowness, not a permanent trait. + +**Synthetic-data / ML user** — forward simulation, validation, training data. +Entry: `synthetic_data/` (`01_simulator`, `02_ml_training_data`). These keep +using `Project`/`File` internally because the simulator needs a model, but the +section is framed as data generation, not a fitting tutorial. + +## Structural decisions + +- **One job per notebook.** `10_model_comparison` is strictly model selection; + persistence / inspection / export live in the sibling `11_save_load_export`. + Comparison is its own notebook (not folded into `01`) — comparing two models + would double the cognitive load of the basic notebook. +- **Documented cross-notebook handoffs.** A notebook may reuse a sibling's + setup or data when it signposts the reuse up front: + - `11_save_load_export` re-runs `10_model_comparison` in-kernel via a + `%%capture` + `%cd -q ../10_model_comparison` + `%run example.ipynb` + + `%cd -q -` preamble, so all of 10's fitted state (`file`, `project`, + baseline/SbS/2D slots, σ snapshot, conf_ci) is in scope. A short heartbeat + cell then prints file/model/slot counts. Notebook 10 keeps `show_output: 1` + so it stays interactive when opened on its own; `%%capture` suppresses that + output during the `%run`. + - `12_uncertainty_mcmc` reuses `01_basic_fitting` the same way, then samples + the posterior for real via `lmfit.emcee`. + - `20_multi_file_independent_fit` loads `21_multi_file_shared_fit`'s six-file + dataset by relative path (copying only its small YAMLs) rather than + duplicating the CSVs. +- **Casual user's mental model is `File`.** `file.save_fit()` snapshots this + file's completed fits (latest slot per model / fit type / selection). +- **`auto_export` opt-out.** `fit_*` methods auto-write CSV/PNG on completion by + default; example `project.yaml` files set `auto_export: False` (with a + comment) so notebooks leave no surprise files. The default + opt-out is taught + where export is the topic. +- **`pathlib.Path.cwd()`** for `Project(path=...)`, not `import os`. + +## Save / export / load language + +- **export** = one-way CSV/PNG for humans and tools like Origin + (`file.export_fit()`, `project.export_fits()`). +- **save/load** = round-trippable HDF5 archive (`file.save_fit()`, + `project.save_fits()`, `FitResults.load(...)`, `project.load_fits(...)`). +- `FitResults` is the result browser/comparison object, not something a casual + single-file user must understand before exporting. + +## Benchmark harness + +The GIR benchmark (`docs/ai/benchmark.md`) discovers example folders by `NN_` +prefix. Batch mode (`--example 0`) iterates the single-file fitting examples +(01–04); the 1x notebooks and `21_multi_file_shared_fit` sit outside the harness. diff --git a/docs/examples/index.rst b/docs/examples/index.rst index 987e02f..9bcad32 100644 --- a/docs/examples/index.rst +++ b/docs/examples/index.rst @@ -1,37 +1,79 @@ Examples ======== -These examples demonstrate typical workflows for fitting and data generation. +The examples are organized by **what you're trying to do**, not in a linear +"walk forward" order. Pick the track that matches your task. Each notebook is +self-contained. Fitting Workflows ----------------- +Single-file fitting skills (block 0x): + - ``examples/fitting_workflows/01_basic_fitting/`` - Basic workflow for loading data, defining models, fitting, and visualization. + Load data, define a model, fit baseline + 2D, visualize results. - ``examples/fitting_workflows/02_dependent_parameters/`` - Parameter-linking workflows using expressions and physical constraints. -- ``examples/fitting_workflows/03_multi_cycle/`` - Multi-cycle, time-dependent modeling workflows. -- ``examples/fitting_workflows/04_par_profiles/`` + Link parameters with expressions and physical constraints. +- ``examples/fitting_workflows/03_multi_cycle_dynamics/`` + Multi-cycle dynamics with subcycles and frequency. +- ``examples/fitting_workflows/04_parameter_profiles/`` Profile-aware fitting with auxiliary-axis parameter profiles and profile-parameter dynamics. -- ``examples/fitting_workflows/05_project_level_fitting/`` - Project-level fitting with shared parameters across multiple files. -Data Generation ---------------- +Post-fit work (block 1x): + +- ``examples/fitting_workflows/10_model_comparison/`` + Compare two models on the same file (baseline / SbS / 2D). +- ``examples/fitting_workflows/11_save_load_export/`` + ``FitResults`` HDF5 round-trip, CSV/PNG export, "ship just the winners". +- ``examples/fitting_workflows/12_uncertainty_mcmc/`` + Three tiers of parameter uncertainty (``stderr``, profiled CIs, MCMC), + checked against truth. + +Multi-file workflows (block 2x): + +- ``examples/fitting_workflows/20_multi_file_independent_fit/`` + Multi-file workspace, per-file independent fits (bridge to shared-parameter fitting). +- ``examples/fitting_workflows/21_multi_file_shared_fit/`` + Multi-file workspace with shared parameters across files. -- ``examples/data_generation/simulator/`` - Synthetic noisy data generation for testing and validation. -- ``examples/data_generation/ml_training/`` +Synthetic Data +-------------- + +- ``examples/synthetic_data/01_simulator/`` + Synthetic noisy data generation from a known ground truth. +- ``examples/synthetic_data/02_ml_training_data/`` Training dataset generation via parameter-space exploration. -Notebooks ---------- +Choose Your Track +----------------- + +- New user, one processed file: start at + `01 basic fitting notebook <../../examples/fitting_workflows/01_basic_fitting/example.ipynb>`_. +- Comparing two models on one file: + `10 model comparison notebook <../../examples/fitting_workflows/10_model_comparison/example.ipynb>`_. +- Saving, loading, or exporting fit results: + `11 save / load / export notebook <../../examples/fitting_workflows/11_save_load_export/example.ipynb>`_. +- Estimating uncertainties with MCMC: + `12 uncertainty (MCMC) notebook <../../examples/fitting_workflows/12_uncertainty_mcmc/example.ipynb>`_. +- Many files, fit each independently: + `20 multi-file independent fit notebook <../../examples/fitting_workflows/20_multi_file_independent_fit/example.ipynb>`_. +- Many files, shared-parameter fit: + `21 multi-file shared fit notebook <../../examples/fitting_workflows/21_multi_file_shared_fit/example.ipynb>`_. +- Simulation or ML training data: + `Simulator data generation notebook <../../examples/synthetic_data/01_simulator/example.ipynb>`_ + or `ML training data generation notebook <../../examples/synthetic_data/02_ml_training_data/example.ipynb>`_. + +All Notebooks +------------- -- `01 basic fitting notebook <../../examples/fitting_workflows/01_basic_fitting/example.ipynb>`_ -- `02 dependent parameters notebook <../../examples/fitting_workflows/02_dependent_parameters/example.ipynb>`_ -- `03 multi-cycle notebook <../../examples/fitting_workflows/03_multi_cycle/example.ipynb>`_ -- `04 parameter profiles notebook <../../examples/fitting_workflows/04_par_profiles/example.ipynb>`_ -- `05 project-level fitting notebook <../../examples/fitting_workflows/05_project_level_fitting/example.ipynb>`_ -- `Simulator data generation notebook <../../examples/data_generation/simulator/example.ipynb>`_ -- `ML training data generation notebook <../../examples/data_generation/ml_training/example.ipynb>`_ +- `01 basic fitting <../../examples/fitting_workflows/01_basic_fitting/example.ipynb>`_ +- `02 dependent parameters <../../examples/fitting_workflows/02_dependent_parameters/example.ipynb>`_ +- `03 multi-cycle dynamics <../../examples/fitting_workflows/03_multi_cycle_dynamics/example.ipynb>`_ +- `04 parameter profiles <../../examples/fitting_workflows/04_parameter_profiles/example.ipynb>`_ +- `10 model comparison <../../examples/fitting_workflows/10_model_comparison/example.ipynb>`_ +- `11 save / load / export <../../examples/fitting_workflows/11_save_load_export/example.ipynb>`_ +- `12 uncertainty (MCMC) <../../examples/fitting_workflows/12_uncertainty_mcmc/example.ipynb>`_ +- `20 multi-file independent fit <../../examples/fitting_workflows/20_multi_file_independent_fit/example.ipynb>`_ +- `21 multi-file shared fit <../../examples/fitting_workflows/21_multi_file_shared_fit/example.ipynb>`_ +- `Simulator data generation <../../examples/synthetic_data/01_simulator/example.ipynb>`_ +- `ML training data generation <../../examples/synthetic_data/02_ml_training_data/example.ipynb>`_ diff --git a/docs/installation.md b/docs/installation.md index a4e9e2d..b961348 100644 --- a/docs/installation.md +++ b/docs/installation.md @@ -56,7 +56,7 @@ pip install ".[lab]" ``` You should see `(.venv)` at the start of your prompt once activated. -**8. Open an example notebook.** Press `Cmd+Shift+E` to open the file explorer sidebar. Expand `examples/fitting_workflows/`, pick the first notebook (`01_basic_fitting`), and open it. When VS Code asks which kernel to use, select the `.venv` interpreter. +**8. Open an example notebook.** Press `Cmd+Shift+E` to open the file explorer sidebar. Expand `examples/fitting_workflows/`, pick `01_basic_fitting/example.ipynb`, and open it. When VS Code asks which kernel to use, select the `.venv` interpreter. ## Step-by-step for Windows @@ -90,4 +90,4 @@ pip install ".[lab]" ``` You should see `(.venv)` at the start of your prompt once activated. If PowerShell blocks the activation script with an execution-policy error, run `Set-ExecutionPolicy -Scope CurrentUser -ExecutionPolicy RemoteSigned` once and try again. -**8. Open an example notebook.** Press `Ctrl+Shift+E` to open the file explorer sidebar. Expand `examples/fitting_workflows/`, pick the first notebook (`01_basic_fitting`), and open it. When VS Code asks which kernel to use, select the `.venv` interpreter. +**8. Open an example notebook.** Press `Ctrl+Shift+E` to open the file explorer sidebar. Expand `examples/fitting_workflows/`, pick `01_basic_fitting/example.ipynb`, and open it. When VS Code asks which kernel to use, select the `.venv` interpreter. diff --git a/docs/quickstart.md b/docs/quickstart.md index 4274fef..5fc340c 100644 --- a/docs/quickstart.md +++ b/docs/quickstart.md @@ -10,7 +10,7 @@ If you followed the step-by-step install guide, you already have the repo (and t git clone https://github.com/InfinityMonkeyAtWork/time-resolved-spectroscopy-fit.git ``` -**Open the first example.** Start with **01** and work forward — each builds on the previous one. +**Open the first example.** New users should start with `01_basic_fitting`. Past that, examples are organized by **what you're trying to do**, not in a linear order — pick the track that matches your task (see [Examples](examples/index.rst) for the full track list and notebook legend). ```bash cd time-resolved-spectroscopy-fit/examples/fitting_workflows/01_basic_fitting @@ -21,22 +21,26 @@ Run all cells. The notebook will load data, build a model, fit it, and plot the ## Examples overview -Fitting workflow examples: +Fitting workflow examples — **0x = single-file skills, 1x = post-fit work, 2x = multi-file**: | Example | What you learn | |---------|---------------| | 01_basic_fitting | Load data, define a model, fit baseline + 2D, visualize results | | 02_dependent_parameters | Link parameters with expressions (e.g. spin-orbit doublets) | -| 03_multi_cycle | Multi-cycle dynamics with subcycles and frequency | -| 04_par_profiles | Depth-dependent parameters with profile functions | -| 05_project_level_fitting | Fit shared models across multiple files in one project | +| 03_multi_cycle_dynamics | Multi-cycle dynamics with subcycles and frequency | +| 04_parameter_profiles | Depth-dependent parameters with profile functions | +| 10_model_comparison | Compare two models on the same file (baseline / SbS / 2D) | +| 11_save_load_export | `FitResults` HDF5 round-trip, CSV/PNG export, ship just the winners | +| 12_uncertainty_mcmc | Three tiers of parameter uncertainty (`stderr`, profiled CIs, MCMC), checked against truth | +| 20_multi_file_independent_fit | Multi-file workspace, per-file independent fits | +| 21_multi_file_shared_fit | Multi-file workspace, shared-parameter fits across files | -Data generation examples (for testing/ML): +Synthetic-data examples (for testing/ML): | Example | What you learn | |---------|---------------| -| simulator | Generate synthetic noisy data from a known model | -| ml_training | Sweep parameter space for ML training datasets | +| synthetic_data/01_simulator | Generate synthetic noisy data from a known model | +| synthetic_data/02_ml_training_data | Sweep parameter space for ML training datasets | ## Typical workflow diff --git a/examples/README.md b/examples/README.md index 12da916..373f30c 100644 --- a/examples/README.md +++ b/examples/README.md @@ -1,61 +1,64 @@ # Examples -This directory contains examples demonstrating how to use `trspecfit` for time-resolved spectroscopy analysis. - -## Fitting Workflows - -Tutorials showing typical analysis workflows: - -### [01_basic_fitting](fitting_workflows/01_basic_fitting/) -Basic workflow: -- Load spectroscopy data -- Define a simple energy-resolved model -- Add time-dependence to a fit parameter -- Fit and visualize results - -### [02_dependent_parameters](fitting_workflows/02_dependent_parameters/) -Parameters that depend on each other: -- Link parameters across components -- Use expressions to define parameter relationships -- Constrain fits using physical relationships - -### [03_multi_cycle](fitting_workflows/03_multi_cycle/) -Multi-cycle time-dependent models: -- Model dynamics with multiple subcycles -- Parameters can have separate dynamics in different subcycles -- Models allow for global time-dependent behavior (e.g. IRF) across all subcycles - -### [04_par_profiles](fitting_workflows/04_par_profiles/) -Profile-aware fitting: -- Attach profile functions to model parameters along an auxiliary axis -- Combine profiles with time-dependence for full 2D models - -### [05_project_level_fitting](fitting_workflows/05_project_level_fitting/) -Project-level fitting across multiple files: -- Load shared models across files in a single project -- Fit with shared parameters and per-file results - -## Data Generation - -Tools for generating synthetic data and machine learning training sets. These examples are primarily for: -- Testing and validation -- Developing ML models -- Understanding the forward model - -### [simulator](data_generation/simulator/) -Generate synthetic, noisy spectroscopy data with known ground truth for testing and validation. - -### [ml_training](data_generation/ml_training/) -Generate large training datasets for machine learning applications (parameter space exploration). - -## Running Examples - -Each example is self-contained with: -- `example.ipynb` - Jupyter notebook with step-by-step workflow -- `data/` - Example data files (if applicable) -- `models_energy.yaml` - Energy-resolved model definitions -- `models_time.yaml` - Time-resolved model definitions -- `project.yaml` - Project configuration +Hands-on walkthroughs for using `trspecfit`. The notebooks are organized +by **what you're trying to do**, not in a linear "walk forward" order — pick +the track that matches your task. + +## Tracks + +### [Fitting Workflows](fitting_workflows/) + +Loading data, building models, fitting, comparing, and exporting results. +See [`fitting_workflows/README.md`](fitting_workflows/README.md) for the full +notebook list and the 0x / 1x / 2x numeric-block legend. + +| Notebook | What you learn | +|----------|----------------| +| [01_basic_fitting](fitting_workflows/01_basic_fitting/) | Load data, define a model, fit baseline + 2D, visualize results. | +| [02_dependent_parameters](fitting_workflows/02_dependent_parameters/) | Link parameters with expressions and physical constraints. | +| [03_multi_cycle_dynamics](fitting_workflows/03_multi_cycle_dynamics/) | Multi-cycle dynamics with subcycles and frequency. | +| [04_parameter_profiles](fitting_workflows/04_parameter_profiles/) | Depth-dependent parameters via profile functions (with optional time-dependence). | +| [10_model_comparison](fitting_workflows/10_model_comparison/) | Compare two models on the same file (baseline / SbS / 2D). | +| [11_save_load_export](fitting_workflows/11_save_load_export/) | `FitResults` HDF5 round-trip, CSV/PNG export, "ship just the winners". | +| [12_uncertainty_mcmc](fitting_workflows/12_uncertainty_mcmc/) | Three tiers of parameter uncertainty — `stderr`, profiled CIs, and MCMC — checked against truth. | +| [20_multi_file_independent_fit](fitting_workflows/20_multi_file_independent_fit/) | Multi-file workspace, per-file independent fits (bridge to shared-parameter fitting). | +| [21_multi_file_shared_fit](fitting_workflows/21_multi_file_shared_fit/) | Multi-file workspace, shared-parameter fits across files. | + +### [Synthetic Data](synthetic_data/) + +Forward simulation and ML training data. These are not fitting tutorials — +they cover how to generate datasets from a known model. + +| Notebook | What you learn | +|----------|----------------| +| [01_simulator](synthetic_data/01_simulator/) | Generate synthetic noisy data from a known ground truth. | +| [02_ml_training_data](synthetic_data/02_ml_training_data/) | Sweep parameter space for ML training datasets. | + +## Choose your starting point + +- **One processed file, want to fit it:** [`fitting_workflows/01_basic_fitting`](fitting_workflows/01_basic_fitting/). +- **Compare two candidate models on one file:** [`fitting_workflows/10_model_comparison`](fitting_workflows/10_model_comparison/). +- **Save, load, or export fit results:** [`fitting_workflows/11_save_load_export`](fitting_workflows/11_save_load_export/). +- **Estimate uncertainties with MCMC:** [`fitting_workflows/12_uncertainty_mcmc`](fitting_workflows/12_uncertainty_mcmc/). +- **Many files, fit each independently:** [`fitting_workflows/20_multi_file_independent_fit`](fitting_workflows/20_multi_file_independent_fit/). +- **Many files, shared-parameter fit:** [`fitting_workflows/21_multi_file_shared_fit`](fitting_workflows/21_multi_file_shared_fit/). +- **Generate synthetic / ML training data:** [`synthetic_data/`](synthetic_data/). + +## Running examples + +Most examples are self-contained with: + +- `example.ipynb` — Jupyter notebook with step-by-step walkthrough. +- `data/` — input data files (where applicable; some notebooks generate data inline). +- `models_energy.yaml` / `models_time.yaml` / `models_profile.yaml` — model definitions. +- `project.yaml` — project configuration. + +The two post-fit notebooks are the exception: **`11_save_load_export`** and +**`12_uncertainty_mcmc`** carry no model files of their own. Their first cell +`%run`s an upstream notebook (11 → 10, 12 → 01) to bring a finished fit into +scope, then shows what to do with it — open them like any other notebook (the +preamble handles the dependency), but expect that first cell to run for the +better part of a minute. Install the notebook dependencies first: @@ -63,7 +66,7 @@ Install the notebook dependencies first: python -m pip install "trspecfit[lab]" ``` -To run an example: +Open a notebook: ```bash cd examples/fitting_workflows/01_basic_fitting diff --git a/examples/fitting_workflows/01_basic_fitting/data/data.csv b/examples/fitting_workflows/01_basic_fitting/data/data.csv index 7ba956e..b077d61 100644 --- a/examples/fitting_workflows/01_basic_fitting/data/data.csv +++ b/examples/fitting_workflows/01_basic_fitting/data/data.csv @@ -1,440 +1,481 @@ 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diff --git a/examples/fitting_workflows/01_basic_fitting/data/generate_data.ipynb b/examples/fitting_workflows/01_basic_fitting/data/generate_data.ipynb new file mode 100644 index 0000000..401e81c --- /dev/null +++ b/examples/fitting_workflows/01_basic_fitting/data/generate_data.ipynb @@ -0,0 +1,197 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Generate Synthetic Data for the Basic Fitting Example\n", + "\n", + "Produces the `data.csv` / `energy.csv` / `time.csv` used by\n", + "[`../example.ipynb`](../example.ipynb).
\n", + "The data is a single 2D dataset: a GLP peak on a linear background. The GLP position shifts exponentially in time (convolved with a Gaussian instrument response function).\n", + "\n", + "**Ground truth model**\n", + "- `LinBack` (linear background) + `GLP` peak — see `models_energy_truth.yaml`\n", + "- Time dependence on the peak position `GLP_01_x0`: `expFun` shift convolved\n", + " with a `gaussCONV` IRF — see `models_time_truth.yaml`\n", + "\n", + "Re-run this notebook to regenerate the data in place." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Define the Ground Truth Model\n", + "\n", + "Build a 2D model on the same energy/time axes the example fits over. The\n", + "`*_truth.yaml` files hold the ground truth parameters." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "project = trspecfit.Project(path=Path.cwd(), config_file=None)\n", + "\n", + "energy = np.arange(0, 20, 0.05) # 400 points, 0.00 - 19.95\n", + "time = np.arange(-20, 100.25, 0.25) # 481 points, -20.00 - 100.00\n", + "\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " energy=energy,\n", + " time=time,\n", + ")\n", + "\n", + "# Load the ground truth energy model and add the time dependence on the peak.\n", + "file.load_model(model_yaml='models_energy_truth.yaml', model_info='base')\n", + "file.add_time_dependence(\n", + " target_model='base',\n", + " target_parameter='GLP_01_x0',\n", + " dynamics_yaml='models_time_truth.yaml',\n", + " dynamics_model='MonoExpIRF',\n", + ")\n", + "\n", + "file.describe_model()" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "## 2. Simulate and Save\n", + "\n", + "Photon-counting detection draws each pixel from a Poisson distribution, so the\n", + "noise is signal-dependent (shot noise) — the realistic regime for counting\n", + "detectors. Lower `counts_per_delay` ⇒ noisier data." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "sim = trspecfit.Simulator(\n", + " model=file.model_active,\n", + " detection='photon_counting',\n", + " counts_per_delay=5000,\n", + " seed=42,\n", + ")\n", + "clean, noisy, noise = sim.simulate_2d()\n", + "\n", + "# Save axes + noisy data (data is [time, energy], matching File's expectation).\n", + "data_fmt = '%.6e'\n", + "np.savetxt('energy.csv', energy, fmt=data_fmt)\n", + "np.savetxt('time.csv', time, fmt=data_fmt)\n", + "np.savetxt('data.csv', noisy, delimiter=',', fmt=data_fmt)\n", + "\n", + "emask = (energy >= 5) & (energy <= 18)\n", + "snr = clean[:, emask].max() / np.std(noise[:, emask])\n", + "print(f'data.csv | shape {noisy.shape} | peak SNR ~ {snr:.1f}')" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## 3. Quick Visual Check\n", + "\n", + "The 2D map shows the peak shifting in time; the 1D slice makes the noise level\n", + "visible." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "fig, axes = plt.subplots(1, 2, figsize=(10, 4))\n", + "\n", + "im = axes[0].pcolormesh(energy, time, noisy, shading='auto')\n", + "axes[0].set_xlabel('Energy')\n", + "axes[0].set_ylabel('Time')\n", + "axes[0].set_title('Simulated 2D data')\n", + "plt.colorbar(im, ax=axes[0])\n", + "\n", + "t_ind = np.abs(time - 50).argmin()\n", + "axes[1].plot(energy, noisy[t_ind], lw=0.8, label='noisy')\n", + "axes[1].plot(energy, clean[t_ind], lw=2.0, label='clean (truth)')\n", + "axes[1].set_xlabel('Energy')\n", + "axes[1].set_ylabel('Intensity')\n", + "axes[1].set_title(f'Slice at t = {time[t_ind]:.0f}')\n", + "axes[1].legend()\n", + "\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Ground Truth Parameters\n", + "\n", + "| Parameter | Value | Description |\n", + "|-----------|-------|-------------|\n", + "| `LinBack m` | 0.08 | Background slope |\n", + "| `LinBack b` | 2.0 | Background intercept (at `xStart`) |\n", + "| `LinBack xStart` / `xStop` | 0 / 20 | Background clamp range |\n", + "| `GLP A` | 12 | Peak amplitude |\n", + "| `GLP x0` | 9 | Peak center (static part) |\n", + "| `GLP F` | 1.0 | Peak width |\n", + "| `GLP m` | 0.25 | Gaussian/Lorentzian mixing |\n", + "| `gaussCONV SD` | 3 | IRF width |\n", + "| `expFun A` | 5 | Peak-shift amplitude |\n", + "| `expFun tau` | 50 | Shift decay time constant |\n", + "| `expFun t0` / `y0` | 0 / 0 | Time zero / offset |" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/01_basic_fitting/data/models_energy_truth.yaml b/examples/fitting_workflows/01_basic_fitting/data/models_energy_truth.yaml new file mode 100644 index 0000000..20febdf --- /dev/null +++ b/examples/fitting_workflows/01_basic_fitting/data/models_energy_truth.yaml @@ -0,0 +1,14 @@ +# ground truth energy model for data generation +# (same structure as the fit model in ../models_energy.yaml) + +base: + LinBack: + m: [8E-2, True] + b: [2.0, True] + xStart: [0, True] + xStop: [20, True] + GLP: + A: [12, True] + x0: [9, True] + F: [1.0, True] + m: [0.25, True] diff --git a/examples/fitting_workflows/01_basic_fitting/data/models_time_truth.yaml b/examples/fitting_workflows/01_basic_fitting/data/models_time_truth.yaml new file mode 100644 index 0000000..d3dcaa1 --- /dev/null +++ b/examples/fitting_workflows/01_basic_fitting/data/models_time_truth.yaml @@ -0,0 +1,11 @@ +# ground truth time model for data generation +# adds an exponential, IRF-convolved shift to the peak position + +MonoExpIRF: + gaussCONV: + SD: [3, True] + expFun: + A: [5, True] + tau: [50, True] + t0: [0, True] + y0: [0, True] diff --git a/examples/fitting_workflows/01_basic_fitting/data/time.csv b/examples/fitting_workflows/01_basic_fitting/data/time.csv index c2eea2b..37a9689 100644 --- a/examples/fitting_workflows/01_basic_fitting/data/time.csv +++ b/examples/fitting_workflows/01_basic_fitting/data/time.csv @@ -1,3 +1,43 @@ +-2.000000e+01 +-1.975000e+01 +-1.950000e+01 +-1.925000e+01 +-1.900000e+01 +-1.875000e+01 +-1.850000e+01 +-1.825000e+01 +-1.800000e+01 +-1.775000e+01 +-1.750000e+01 +-1.725000e+01 +-1.700000e+01 +-1.675000e+01 +-1.650000e+01 +-1.625000e+01 +-1.600000e+01 +-1.575000e+01 +-1.550000e+01 +-1.525000e+01 +-1.500000e+01 +-1.475000e+01 +-1.450000e+01 +-1.425000e+01 +-1.400000e+01 +-1.375000e+01 +-1.350000e+01 +-1.325000e+01 +-1.300000e+01 +-1.275000e+01 +-1.250000e+01 +-1.225000e+01 +-1.200000e+01 +-1.175000e+01 +-1.150000e+01 +-1.125000e+01 +-1.100000e+01 +-1.075000e+01 +-1.050000e+01 +-1.025000e+01 -1.000000e+01 -9.750000e+00 -9.500000e+00 @@ -438,3 +478,4 @@ 9.925000e+01 9.950000e+01 9.975000e+01 +1.000000e+02 diff --git a/examples/fitting_workflows/01_basic_fitting/example.ipynb b/examples/fitting_workflows/01_basic_fitting/example.ipynb index 3bb38bc..cc9b7b7 100644 --- a/examples/fitting_workflows/01_basic_fitting/example.ipynb +++ b/examples/fitting_workflows/01_basic_fitting/example.ipynb @@ -7,18 +7,13 @@ "source": [ "# Basic Fitting Workflow\n", "\n", - "This notebook demonstrates the standard fitting workflow for time- and energy-resolved spectroscopy data.\n", + "This notebook demonstrates the standard fitting workflow for time- and energy-resolved spectroscopy data in five steps. The core is three models that build on each other:\n", "\n", - "**Example System:**\n", - "- Single Gaussian-Lorentzian Product (GLP) peak\n", - "- Components: offset + linear background\n", - "- Time dependence: exponential shift of peak position (with IRF convolution)\n", - "\n", - "**Workflow:**\n", - "1. Load and inspect data\n", - "2. Fit baseline (ground state) spectrum\n", - "3. Slice-by-Slice fitting to identify time-dependent parameters\n", - "4. Global 2D fitting with parametric time dependence" + "1. **Select the data**: Load and inspect the data, then set the fit limits, i.e. energy/time region to fit.\n", + "2. **Fit the baseline** (`base`): Select the time slices making up the ground-state spectrum. Fit the well-determined line-shape parameters that are time-independent so the following fits are more robust and faster.\n", + "3. **Slice-by-slice fitting** (`SbS`): Fit each time slice independently, with the peak position being the only free fit parameter while the line shape is pinned to the baseline result. This reveals how the position moves in time without assuming a functional form.\n", + "4. **Global 2D fitting** (`2D`): Perform one global fit over the whole dataset, where the peak position follows a parametric law in time defined in `models_time.yaml`. This approach drastically reduces the overall number of free fit parameters compared to fitting a parametric law in time to the SbS fit results.\n", + "5. **Inspect the results**: Because the data is synthetic we can compare the fit results to the known parameters used to generate the data (`data/models_energy_truth.yaml`, `data/models_time_truth.yaml`)." ] }, { @@ -28,10 +23,10 @@ "metadata": {}, "outputs": [], "source": [ - "import os\n", + "from pathlib import Path\n", + "\n", "import numpy as np\n", - "import trspecfit\n", - "from trspecfit.utils.lmfit import MC # For uncertainty estimation" + "import trspecfit" ] }, { @@ -39,9 +34,13 @@ "id": "2", "metadata": {}, "source": [ - "## 1. Load Data\n", + "## 1. Load and Inspect Data\n", + "\n", + "### 1.1 Load Data\n", "\n", - "Load simulated time- and energy-resolved spectroscopy data from CSV files." + "Load simulated time- and energy-resolved spectroscopy data from CSV files. The data is synthetic, generated by [`data/generate_data.ipynb`](data/generate_data.ipynb) which can be re-run to regenerate or change the data.\n", + "

\n", + "The 2D dataset is a stack of 1D energy spectra, one per time delay. The `data` array is `[time, energy]`, i.e. rows are time, columns are energy." ] }, { @@ -52,46 +51,35 @@ "outputs": [], "source": [ "# Create project\n", - "project = trspecfit.Project(path=os.getcwd())" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "# Load data from CSV files\n", + "project = trspecfit.Project(path=Path.cwd())\n", + "\n", + "# Directory containing data files\n", "data_folder = 'data'\n", "\n", + "# Add file to project\n", "file = trspecfit.File(\n", " parent_project=project,\n", " path=data_folder,\n", " data=np.loadtxt(project.path / data_folder / 'data.csv', delimiter=','),\n", " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", " time=np.loadtxt(project.path / data_folder / 'time.csv')\n", - ")\n", - "\n", - "print(f\"Data shape: {file.data.shape}\")\n", - "print(f\"Energy range: {file.energy.min():.1f} - {file.energy.max():.1f}\")\n", - "print(f\"Time range: {file.time.min():.1f} - {file.time.max():.1f}\")" + ")" ] }, { "cell_type": "markdown", - "id": "5", + "id": "4", "metadata": {}, "source": [ - "## 2. Inspect Data\n", + "### 1.2 Inspect Data\n", "\n", - "Visualize the raw data to identify features and appropriate fitting regions." + "A Gaussian–Lorentzian-product (`GLP`) peak sits on a linear background (`LinBack`). After t = 0 the peak position shifts in time, blurred by a Gaussian instrument response (IRF)." ] }, { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "5", "metadata": {}, "outputs": [], "source": [ @@ -101,67 +89,71 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "6", "metadata": {}, "source": [ - "## 3. Define Fitting Region\n", + "### 1.3 Define Fitting Region\n", "\n", - "Set energy and time limits to focus on the region of interest." + "Set energy and time limits for the fits. They appear as black, dotted lines in the plot." ] }, { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "7", "metadata": {}, "outputs": [], "source": [ "# Set fitting limits (absolute values)\n", "file.set_fit_limits(\n", " energy_limits=[5, 18], # Energy range\n", - " time_limits=[-10, 99] # Time range\n", + " time_limits=[-20, 100] # Time range\n", ")" ] }, { "cell_type": "markdown", - "id": "9", + "id": "8", "metadata": {}, "source": [ - "## 4. Define Baseline Spectrum\n", + "## 2. Fit Baseline / Ground State Spectrum\n", + "\n", + "### 2.1 Define Baseline Spectrum\n", "\n", - "Extract the ground state/pre-trigger spectrum by averaging over early time points." + "Extract the ground-state spectrum by averaging the pre-perturbation time slices. Make sure that the instrument response function is not bleeding into the baseline by lowering `time_stop` and re-fitting the baseline." ] }, { "cell_type": "code", "execution_count": null, - "id": "10", + "id": "9", "metadata": {}, "outputs": [], "source": [ - "# Define baseline using time indices\n", + "# Define baseline using absolute time values\n", "file.define_baseline(\n", - " time_start=0,\n", - " time_stop=12,\n", - " time_type='ind' # Use indices (or 'abs' for absolute time values)\n", + " time_start=-20,\n", + " time_stop=-10,\n", + " time_type='abs' # Use absolute time values (or 'ind' for indices)\n", ")" ] }, { "cell_type": "markdown", - "id": "11", + "id": "10", "metadata": {}, "source": [ - "## 5. Fit Baseline Spectrum\n", + "### 2.2 Fit Baseline Spectrum\n", "\n", - "Fit the ground state spectrum to establish initial parameters for time-dependent fits." + "Fit the ground state spectrum leaving most fit parameters free to vary. The model is defined in `models_energy.yaml`. YAML model files are passed by name and resolved relative to the project directory passed to `Project(...)` in §1.1.\n", + "

\n", + " During time-dependent fits, the values of all fixed parameters (`vary=False`) will be set to the baseline fit result values." ] }, { "cell_type": "code", "execution_count": null, - "id": "12", + "id": "11", "metadata": {}, "outputs": [], "source": [ @@ -172,37 +164,41 @@ ")\n", "\n", "# Inspect model structure and parameters\n", - "file.describe_model(model_info=\"base\", detail=0)\n", + "file.describe_model(model_info='base', detail=0)\n", "#file.model_active.visualize() # visualize model as a graph" ] }, { "cell_type": "code", "execution_count": null, - "id": "13", + "id": "12", "metadata": {}, "outputs": [], "source": [ "# Fit baseline model to data\n", "# stages=1: single optimization\n", "# stages=2: two-stage (global + local)\n", - "file.fit_baseline(model_name='base', stages=2)" + "file.fit_baseline(\n", + " model_name='base',\n", + " stages=2,\n", + " try_ci=0 # Confidence intervals: see the fit-options table below and 12_uncertainty_mcmc\n", + ")" ] }, { "cell_type": "markdown", - "id": "14", + "id": "13", "metadata": {}, "source": [ - "## 6. (Optional) Slice-by-Slice Fitting\n", + "## 3. Slice-by-Slice Fitting\n", "\n", - "Fit each time slice independently to get an idea of how parameters evolve over time." + "Fit each time slice independently to see how the parameters evolve over time, without assuming the form of that evolution. In this example, the peak position `GLP_01_x0` is the only parameter free to vary as a function of time." ] }, { "cell_type": "code", "execution_count": null, - "id": "15", + "id": "14", "metadata": {}, "outputs": [], "source": [ @@ -218,7 +214,7 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "15", "metadata": {}, "outputs": [], "source": [ @@ -226,27 +222,27 @@ "file.fit_slice_by_slice(\n", " model_name='SbS',\n", " stages=1,\n", - " try_ci=0 # Set to 1 to calculate confidence intervals (slower)\n", + " try_ci=0 # Minimizer needs >=2 varying parameters to determine confidence intervals\n", ")" ] }, { "cell_type": "markdown", - "id": "17", + "id": "16", "metadata": {}, "source": [ - "## 7. Global 2D Fitting\n", - "\n", - "Fit the entire 2D dataset simultaneously with time-dependent parameters.\n", + "## 4. Global 2D Fitting\n", "\n", - "### Key Advantage:\n", - "Global fitting constrains parameters across all time points, reducing overfitting and providing more robust parameter estimates." + "The slice-by-slice fit showed `GLP_01_x0` rising after t = 0 and leveling off — an exponential approach. So instead of leaving the position free in every slice, we model it with a single law in time: an exponential shift (`expFun`) convolved with a Gaussian instrument response (`gaussCONV`), i.e. the `MonoExpIRF` model in `models_time.yaml`.\n", + "

\n", + "**Why global?**\n", + "Fitting all time points together constrains the dynamics within the entire dataset, reducing overfitting and giving more robust, physically meaningful parameters than the independent per-slice fits. While one could fit the SbS results, i.e. `GLP_01_x0(t)` with the `MonoExpIRF` model, the overall number of free fit parameters in this approach would be hundreds more than in the global fit shown here." ] }, { "cell_type": "code", "execution_count": null, - "id": "18", + "id": "17", "metadata": {}, "outputs": [], "source": [ @@ -262,7 +258,7 @@ { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "18", "metadata": {}, "outputs": [], "source": [ @@ -271,7 +267,7 @@ " target_model='2D',\n", " target_parameter='GLP_01_x0',\n", " dynamics_yaml='models_time.yaml',\n", - " dynamics_model='MonoExpPosIRF',\n", + " dynamics_model='MonoExpIRF',\n", ")\n", "\n", "print(\"\\n=== Model with Time Dependence ===\")\n", @@ -282,51 +278,89 @@ { "cell_type": "code", "execution_count": null, - "id": "20", + "id": "19", "metadata": {}, "outputs": [], "source": [ - "# Configure uncertainty estimation (optional)\n", - "mc_settings = MC(\n", - " use_mc=0, # Set to 1 to use Monte Carlo uncertainty estimation\n", - " steps=5000,\n", - " nwalkers=20,\n", - " thin=1\n", - ")\n", - "\n", "# Perform global 2D fit\n", "file.fit_2d(\n", " model_name='2D',\n", " stages=2,\n", - " try_ci=0, # Set to 1 for confidence intervals\n", - " mc_settings=mc_settings\n", + " try_ci=0 # Skip confidence interval estimation for a faster fit\n", ")" ] }, { "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "## 5. Inspect the Fit Results\n", + "\n", + "`file.get_fit_results(fit_type=...)` returns a `pandas.DataFrame` with one row per parameter for `baseline` / `2d` or one row per time slice for `sbs`.
\n", + "For more details on accessing fit results and metadata, see [`10_model_comparison`](../10_model_comparison/example.ipynb).\n", + "\n", + "Because the data is synthetic, we can compare the fit results to the known truth printed at the end of `data/generate_data.ipynb`: the baseline fit recovers the peak shape (position `x0 ≈ 9`, amplitude `≈ 12`, and width `≈ 1`) and linear background, and the global 2D fit recovers the dynamics (time constant `tau ≈ 50`, IRF width `SD ≈ 3`, shift amplitude `≈ 5`)." + ] + }, + { + "cell_type": "code", + "execution_count": null, "id": "21", "metadata": {}, + "outputs": [], "source": [ - "## Tips for Basic Fitting\n", + "file.get_fit_results(fit_type='2d')\n", + "# if stages=1, `init_value` is the initial guess from the model definition\n", + "# if stages=2, `init_value` is the result of the stage 1 fit" + ] + }, + { + "cell_type": "markdown", + "id": "22", + "metadata": {}, + "source": [ + "## Tips for Fitting\n", "\n", - "**Fitting Strategy:**\n", + "**Fitting Strategy**\n", "- Always fit baseline first to establish good initial values\n", "- Use Slice-by-Slice to identify which parameters are time-dependent\n", "- Apply time-dependence only to parameters that clearly evolve\n", - "- Start with simple time-dependencies (exponential) before complex ones\n", + "- Start with simple time-dependencies before complex ones\n", + "\n", + "**Fit Levels**\n", + "- `stages=1`: Use a single optimization pass with e.g. least squares algorithm if your initial guess is close to the ground truth.\n", + "- `stages=2`: Use a global fit as the first algorithm to avoid getting stuck in local minima. Use a local fit algorithm as a second stage, e.g. least squares, for more robust results.\n", + "\n", + "**Common Fit Options**\n", + "\n", + "The `fit_*` methods expose `stages` directly and pass most other fit-control keywords through to `trspecfit.fitlib.fit_wrapper`.\n", + "\n", + "| Option | Applies to | Default | Use when |\n", + "|--------|------------|---------|----------|\n", + "| `stages` | baseline, SbS, 2D | `1` | `1` runs `fit_alg_1`; `2` runs `fit_alg_1` followed by `fit_alg_2`. |\n", + "| `fit_alg_1` | baseline, SbS, 2D | `'Nelder'` | Robust first pass. Use `'leastsq'` for fast local fits when the initial guess is already close. |\n", + "| `fit_alg_2` | baseline, SbS, 2D | `'leastsq'` | Local refinement used only when `stages=2`. |\n", + "| `try_ci` | baseline, SbS, 2D | `1` | Set `0` for fast exploratory fits; set `1` for lmfit confidence intervals. |\n", + "| `ci_sigmas` | baseline, SbS, 2D | `[1, 2, 3]` | Confidence levels (in σ units) reported when `try_ci=1`. |\n", + "| `mc_settings` | baseline, SbS, 2D | off | Run MCMC uncertainty estimation; see `12_uncertainty_mcmc`. |\n", + "| `n_workers` | SbS only | `None` | Control parallel Slice-by-Slice fitting; `None` auto-selects workers, `1` runs serially. |\n", + "| `seed_source` / `seed_adapt` | SbS only | `'baseline'` / `'argmax_shift'` | Control how each independent time slice is initialized. |\n", + "\n", + "## Next Steps\n", "\n", - "**Fit Levels:**\n", - "- `stages=1`: Single optimization pass\n", - "- `stages=2`: Two-stage fitting (global + local) for more robust results\n", + "**Uncertainty Estimation**\n", + "- `try_ci=1`: Use `lmfit.conf_interval` for confidence intervals\n", + "- For robust MCMC-based uncertainty estimation, see [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb)\n", "\n", - "**Uncertainty Estimation:**\n", - "- `try_ci=1`: Fast linear approximation of confidence intervals\n", - "- `MC` with `use_mc=1`: More robust Monte Carlo estimation\n", + "**Compare, Save & Export Fit Results**\n", + "- For comparing two models on the same data, see [`10_model_comparison`](../10_model_comparison/example.ipynb)\n", + "- To save, load, and export your fits — CSV/PNG for Origin / MATLAB, or round-trippable HDF5 archives, see [`11_save_load_export`](../11_save_load_export/example.ipynb)\n", "\n", - "**Next Steps:**\n", - "- See `02_dependent_parameters` for fitting with parameter constraints\n", - "- See `03_multi_cycle` for fitting datasets with multiple sub-cycles" + "**Explore More Complex Models**\n", + "- For fitting with parameter expressions, see [`02_dependent_parameters`](../02_dependent_parameters/example.ipynb) \n", + "- For fitting datasets with multiple sub-cycles, see [`03_multi_cycle_dynamics`](../03_multi_cycle_dynamics/example.ipynb)\n", + "- For fit parameters that vary along an auxiliary axis, see [`04_parameter_profiles`](../04_parameter_profiles/example.ipynb)" ] } ], diff --git a/examples/fitting_workflows/01_basic_fitting/models_energy.yaml b/examples/fitting_workflows/01_basic_fitting/models_energy.yaml index 78fb39c..df654b4 100644 --- a/examples/fitting_workflows/01_basic_fitting/models_energy.yaml +++ b/examples/fitting_workflows/01_basic_fitting/models_energy.yaml @@ -1,7 +1,8 @@ -# use these models to describe the energy-dependent data -# (available functions info: /src/trspecfit/functions/energy.py) +# Use these models to describe the energy-dependent data +# For available functions see: /src/trspecfit/functions/energy.py -# ground state (most parameters should be able to vary) +# Ground state +# (most parameters vary here) base: LinBack: m: [1E-2, True, -1, 1] @@ -9,33 +10,35 @@ base: xStart: [0, False] xStop: [20, False] GLP: - A: [12, True, 5, 15] + A: [10, True, 5, 15] x0: [8, True, 5, 15] F: [1.5, True, 0.75, 2.5] m: [0.3, True, 0, 1] -# Slice-by-Slice model fit (pinned parameters will be set to "base" Model fit result values) +# Slice-by-Slice model fit +# (pinned parameters will be set to "base" Model fit result values) SbS: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: - A: [12, False, 5, 15] + A: [12, False] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] -# 2D model fit (pinned parameters will be set to "base" Model fit result values) +# 2D model fit +# (pinned parameters will be set to "base" Model fit result values) 2D: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: - A: [12, False, 5, 15] + A: [12, False] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] diff --git a/examples/fitting_workflows/01_basic_fitting/models_time.yaml b/examples/fitting_workflows/01_basic_fitting/models_time.yaml index 4ba5d85..8fa610d 100644 --- a/examples/fitting_workflows/01_basic_fitting/models_time.yaml +++ b/examples/fitting_workflows/01_basic_fitting/models_time.yaml @@ -1,11 +1,11 @@ -# use these models to add time-dependence to a parameter in a 2D model -# (available functions info: /src/trspecfit/functions/time.py) +# Use these models to add time-dependence to a parameter in a 2D model +# For available functions see: /src/trspecfit/functions/time.py -MonoExpPosIRF: +MonoExpIRF: gaussCONV: SD: [5, True, 0, 10] expFun: A: [5, True, 0, 15] tau: [10, True, 1, 100] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/01_basic_fitting/project.yaml b/examples/fitting_workflows/01_basic_fitting/project.yaml index e85ca07..eb76eb8 100644 --- a/examples/fitting_workflows/01_basic_fitting/project.yaml +++ b/examples/fitting_workflows/01_basic_fitting/project.yaml @@ -3,6 +3,12 @@ # Display settings (general verbosity) show_output: 1 # 0: silent/API mode, 1: interactive/notebook mode +# Auto-export side effects (CSV/PNG written at fit completion) are off here so +# this introductory notebook produces no surprise files on disk. Saving, +# loading, and exporting fits is the subject of the 11_save_load_export +# notebook; MCMC uncertainty estimation lives in 12_uncertainty_mcmc. +auto_export: False + # Axis labels e_label: 'Energy (arb. units)' # x -> energy t_label: 'Time (arb. units)' # y -> time diff --git a/examples/fitting_workflows/02_dependent_parameters/data/time.csv b/examples/fitting_workflows/02_dependent_parameters/data/time.csv index 0340605..1141e71 100644 --- a/examples/fitting_workflows/02_dependent_parameters/data/time.csv +++ b/examples/fitting_workflows/02_dependent_parameters/data/time.csv @@ -1,212 +1,212 @@ --328.297 --246.223 --164.148 --82.074 -0 -82.074 -164.148 -246.223 -328.297 -410.371 -492.445 -574.519 -656.593 -738.668 -820.742 -902.816 -984.89 -1066.964 -1149.039 -1231.113 -1313.187 -1395.261 -1477.335 -1559.409 -1641.484 -1723.558 -1805.632 -1887.706 -1969.78 -2051.854 -2133.929 -2216.003 -2298.077 -2380.151 -2462.225 -2544.3 -2626.374 -2708.448 -2790.522 -2872.596 -2954.67 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--git a/examples/fitting_workflows/02_dependent_parameters/example.ipynb b/examples/fitting_workflows/02_dependent_parameters/example.ipynb index 0fe6ff6..6b52f62 100644 --- a/examples/fitting_workflows/02_dependent_parameters/example.ipynb +++ b/examples/fitting_workflows/02_dependent_parameters/example.ipynb @@ -4,20 +4,22 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Fitting with Dependent Parameters\n", + "# Fitting with Dependent (Linked) Parameters\n", "\n", - "This notebook demonstrates how to fit spectroscopy data when parameters have dependencies or constraints between them.\n", + "This notebook shows how to link fit parameters to one another with expressions, so that physically related quantities are tied together instead of fit independently. Linking parameters encodes known physics directly into the model and reduces the number of free parameters, making fits faster and more robust.\n", "\n", - "**Example System:**\n", - "- Two Gaussian-Lorentzian Product (GLP) peaks\n", - "- Components: offset + Shirley background\n", - "- Technique: X-ray Photoelectron Spectroscopy (XPS)\n", + "The example system shown here is an X-ray Photoelectron Spectroscopy (XPS) spin-orbit doublet (Au 4f). Two Gaussian–Lorentzian-product (`GLP`) peaks sit on an `Offset` + `Shirley` background. The two peaks are not independent: as a 4f spin-orbit doublet they share\n", + "- a fixed intensity ratio (here 3:4),\n", + "- a fixed energy splitting (here +3.67 eV),\n", + "- the same line shape (width `F` and mixing `m`).\n", "\n", - "**Use cases:**\n", - "- Spin-orbit doublets (fixed energy splitting and intensity ratios)\n", - "- Multiple vibrational states (constrained spacing and widths)\n", - "- Shared backgrounds across peaks\n", - "- Physically motivated parameter relationships" + "So only the first peak's amplitude, position, and line shape are fit; all parameters of the second peak are derived from the first through expressions. See `models_energy.yaml` for the implementation.\n", + "\n", + "The workflow mirrors [`01_basic_fitting`](../01_basic_fitting/example.ipynb) but focuses on the linked parameters (and skips slice-by-slice fitting):\n", + "1. **Select the data**: load, inspect, and set the fit limits.\n", + "2. **Fit the baseline** (`base`): fit the ground-state doublet, then confirm the links held.\n", + "3. **Global 2D fit** (`2D`): add a time-dependence to the first peak's position; the second peak's position inherits it through its expression.\n", + "4. **Inspect the results.**" ] }, { @@ -26,29 +28,21 @@ "metadata": {}, "outputs": [], "source": [ - "import os\n", + "from pathlib import Path\n", + "\n", "import numpy as np\n", - "import trspecfit\n", - "from trspecfit.utils.lmfit import MC # For uncertainty estimation" + "import trspecfit" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 1. Load Data\n", + "## 1. Load and Inspect Data\n", "\n", - "Load experimental time- and energy-resolved spectroscopy data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Create project\n", - "project = trspecfit.Project(path=os.getcwd())" + "### 1.1 Load Data\n", + "\n", + "Load time- and energy-resolved XPS data from CSV files. Unlike the synthetic dataset in [`01_basic_fitting`](../01_basic_fitting/example.ipynb), this is real, measured data: Au 4f spectra acquired at beamline 9.3.1 of the Advanced Light Source, with a ±1 V sample-bias modulation at 0.25 Hz switched on at t = 0. There are no \"truth\" files; instead, the known physics of the Au 4f doublet and the applied modulation anchor the fit (see §4). The 2D `data` array is `[time, energy]`, i.e. rows are time, columns are energy." ] }, { @@ -57,29 +51,29 @@ "metadata": {}, "outputs": [], "source": [ - "# Load data from CSV files\n", + "# Create project (YAML model files are resolved relative to this path)\n", + "project = trspecfit.Project(path=Path.cwd())\n", + "\n", + "# Directory containing data files\n", "data_folder = 'data'\n", "\n", + "# Add file to project\n", "file = trspecfit.File(\n", " parent_project=project,\n", " path=data_folder,\n", " data=np.loadtxt(project.path / data_folder / 'data.csv', delimiter=','),\n", " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", " time=np.loadtxt(project.path / data_folder / 'time.csv')\n", - ")\n", - "\n", - "print(f\"Data shape: {file.data.shape}\")\n", - "print(f\"Energy range: {file.energy.min():.1f} - {file.energy.max():.1f}\")\n", - "print(f\"Time range: {file.time.min():.1f} - {file.time.max():.1f}\")" + ")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 2. Inspect Data\n", + "### 1.2 Inspect Data\n", "\n", - "Visualize the raw data to identify features and appropriate fitting regions." + "Two overlapping `GLP` peaks (the spin-orbit doublet) sit on a Shirley background. After t = 0 the doublet position oscillates in time." ] }, { @@ -96,9 +90,9 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## 3. Define Fitting Region\n", + "### 1.3 Define Fitting Region\n", "\n", - "Set energy and time limits to focus on the region of interest." + "Set energy and time limits for the fits. They appear as black, dotted lines in the plot." ] }, { @@ -109,8 +103,8 @@ "source": [ "# Set fitting limits (absolute values)\n", "file.set_fit_limits(\n", - " energy_limits=[91, 81], # Energy range in eV\n", - " time_limits=[-300, 16500] # Time range\n", + " energy_limits=[91, 81], # Energy range in eV (descending binding-energy axis)\n", + " time_limits=[-0.3, 16.5] # Time range\n", ")" ] }, @@ -118,9 +112,11 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## 4. Define Baseline Spectrum\n", + "## 2. Fit Baseline with Linked Parameters\n", + "\n", + "### 2.1 Define Baseline Spectrum\n", "\n", - "Extract the ground state/pre-trigger spectrum by averaging over early time points." + "Extract the ground-state spectrum by averaging the pre-perturbation time slices." ] }, { @@ -130,9 +126,11 @@ "outputs": [], "source": [ "# Define baseline using time indices\n", + "# Indices 0-3 are the four slices before t = 0; the modulation starts at t = 0,\n", + "# so the slice at index 4 (t ~ 0) must not bleed into the baseline.\n", "file.define_baseline(\n", " time_start=0,\n", - " time_stop=4,\n", + " time_stop=3,\n", " time_type='ind' # Use indices (or 'abs' for absolute time values)\n", ")" ] @@ -141,9 +139,44 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## 5. Fit Baseline Spectrum\n", + "### 2.2 The Baseline Model and Its Linked Parameters\n", "\n", - "Fit the ground state spectrum with the baseline model. This establishes initial parameters for time-dependent fits." + "The model is defined in `models_energy.yaml`. The first peak (`GLP_01`) is fit normally. The second peak (`GLP_02`) is linked to the first through expressions instead of being given its own free parameters:\n", + "\n", + "```yaml\n", + "GLP: # GLP_01 -- fit freely\n", + " A: [200, True, 0, 1000]\n", + " x0: [84.5, True, 82, 88]\n", + " F: [1.0, True, 0.75, 2.5]\n", + " m: [0.3, True, 0, 1]\n", + "GLP: # GLP_02 -- derived from GLP_01\n", + " A: [\"3/4*GLP_01_A\"] # intensity ratio\n", + " x0: [\"GLP_01_x0 + 3.67\"] # energy splitting (eV)\n", + " F: [\"GLP_01_F\"] # shared width\n", + " m: [\"GLP_01_m\"] # shared mixing\n", + "```\n", + "\n", + "**How to reference a parameter:** use its full name `{component}_{NN}_{parameter}`, where `NN` is the two-digit, auto-assigned component number (e.g. `GLP_01_A`). There is no `$` prefix.\n", + "\n", + "**What you can write in an expression**\n", + "\n", + "| Pattern | Example | Notes |\n", + "|---------|---------|-------|\n", + "| Copy | `\"GLP_01_F\"` | tie a parameter to another |\n", + "| Scale / ratio | `\"3/4*GLP_01_A\"` | fixed intensity ratio |\n", + "| Offset | `\"GLP_01_x0 + 3.67\"` | fixed splitting |\n", + "| Several parameters | `\"GLP_01_A * GLP_01_x0 / 85\"` | arithmetic `+ - * / ** %` |\n", + "| Fan-out | many peaks → one base `GLP_01_A` | static scaling of a shared base |\n", + "| Reference a dynamic base | `\"GLP_01_x0 + 3.67\"` where `GLP_01_x0` is time-dependent | the expression inherits the dynamics (see §3) |\n", + "\n", + "**What you cannot do**\n", + "- Chain through a time- or profile-varying parameter (`C → B → A_dynamic`). Reference the varying base directly instead.\n", + "- Self / circular references.\n", + "- Add dynamics or a profile to an expression parameter — add them to the base parameter it references.\n", + "\n", + "See [`docs/design/supported_models.md`](../../../docs/design/supported_models.md) for the full contract.\n", + "\n", + "During the fit, the values of all fixed parameters (`vary=False`) and all expression parameters are derived automatically; only `GLP_01`'s free parameters and the background are optimized." ] }, { @@ -158,7 +191,7 @@ " model_info='base'\n", ")\n", "\n", - "# Inspect model structure and parameters\n", + "# Inspect model structure -- note the expr column for the GLP_02 parameters\n", "file.describe_model(model_info='base', detail=0)\n", "#file.model_active.visualize() # visualize model as a graph" ] @@ -169,19 +202,23 @@ "metadata": {}, "outputs": [], "source": [ - "# Fit baseline\n", + "# Fit baseline model to data\n", "# stages=1: single optimization\n", "# stages=2: two-stage (global + local)\n", - "file.fit_baseline(model_name='base', stages=2)" + "file.fit_baseline(\n", + " model_name='base',\n", + " stages=2,\n", + " try_ci=0 # Confidence intervals: see 12_uncertainty_mcmc\n", + ")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 6. (Optional) Slice-by-Slice Fitting\n", + "### 2.3 Confirm the Linked Parameters\n", "\n", - "Fit each time slice independently to get an idea of how parameters evolve over time." + "`GLP_02` was never fit independently — its parameters are computed from `GLP_01` via the expressions above. Reading the results back confirms the intensity ratio is exactly 3/4 and the splitting exactly 3.67 eV, with peak 2 carrying no free parameters of its own." ] }, { @@ -190,39 +227,28 @@ "metadata": {}, "outputs": [], "source": [ - "# Load Slice-by-Slice model\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='SbS'\n", - ")\n", + "# Read the linked parameters back from the baseline fit results\n", + "res = file.get_fit_results(fit_type='baseline').set_index('name')\n", "\n", - "file.describe_model('SbS', detail=0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Perform Slice-by-Slice fit\n", - "file.fit_slice_by_slice(\n", - " model_name='SbS',\n", - " stages=1,\n", - " try_ci=0 # Set to 1 to calculate confidence intervals (slower)\n", - ")" + "A1, A2 = res.loc['GLP_01_A', 'value'], res.loc['GLP_02_A', 'value']\n", + "x1, x2 = res.loc['GLP_01_x0', 'value'], res.loc['GLP_02_x0', 'value']\n", + "\n", + "print(f\"GLP_02_A = {A2:8.3f} expr {res.loc['GLP_02_A', 'expr']!r:>16} -> A2 / A1 = {A2 / A1:.3f}\")\n", + "print(f\"GLP_02_x0 = {x2:8.3f} expr {res.loc['GLP_02_x0', 'expr']!r:>16} -> x2 - x1 = {x2 - x1:.3f} eV\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 7. Global 2D Fitting\n", + "## 3. Global 2D Fitting with an Inherited Dynamic Link\n", + "\n", + "Now fit the whole dataset at once and let the first peak's position move in time. We attach a time law (`sine_wave` from `models_time.yaml`) to `GLP_01_x0`.\n", "\n", - "Fit the entire 2D dataset simultaneously with time-dependent parameters.\n", + "The key point: `GLP_02_x0` is defined as `\"GLP_01_x0 + 3.67\"`. Because it references the now time-dependent `GLP_01_x0` directly, the second peak's position **inherits** the oscillation automatically — it tracks peak 1 at a fixed 3.67 eV offset, with no extra parameters. (This works precisely because the expression points at the dynamic base directly; chaining through another expression would not be allowed.)\n", "\n", - "### Key Advantage:\n", - "Global fitting constrains parameters across all time points, reducing overfitting and providing more robust parameter estimates." + "**Why global?**\n", + "Fitting all time points together with a single time law constrains the dynamics across the whole dataset, giving far fewer free parameters and more robust results than fitting each slice independently." ] }, { @@ -231,7 +257,7 @@ "metadata": {}, "outputs": [], "source": [ - "# Load 2D model\n", + "# Load 2D model (same linked doublet; fixed parameters are pinned to the baseline result)\n", "file.load_model(\n", " model_yaml='models_energy.yaml',\n", " model_info='2D'\n", @@ -246,7 +272,8 @@ "metadata": {}, "outputs": [], "source": [ - "# Add time dependence to parameter\n", + "# Attach a sine-wave time law to the first peak's position.\n", + "# GLP_02_x0 = \"GLP_01_x0 + 3.67\" will inherit this oscillation automatically.\n", "file.add_time_dependence(\n", " target_model='2D',\n", " target_parameter='GLP_01_x0',\n", @@ -265,62 +292,62 @@ "metadata": {}, "outputs": [], "source": [ - "# Configure uncertainty estimation (optional)\n", - "mc_settings = MC(\n", - " use_mc=0, # Set to 1 to use Monte Carlo uncertainty estimation\n", - " steps=5000,\n", - " nwalkers=20,\n", - " thin=1\n", - ")\n", - "\n", "# Perform global 2D fit\n", "file.fit_2d(\n", " model_name='2D',\n", " stages=2,\n", - " try_ci=0, # Set to 1 for confidence intervals\n", - " mc_settings=mc_settings\n", + " try_ci=0 # Skip confidence interval estimation for a faster fit\n", ")" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 4. Inspect the Fit Results\n", + "\n", + "`file.get_fit_results(fit_type='2d')` returns a `pandas.DataFrame` with one row per parameter. The first peak's position now carries the sine-wave dynamics parameters (`GLP_01_x0_sinFun_01_*`), while `GLP_02_x0` keeps its expression in the `expr` column — confirming peak 2 follows peak 1 plus 3.67 eV across all time points, with no free parameters of its own.\n", + "\n", + "Since this is measured data the recovered fit parameters can be compared to the experimental parameters and the known literature values. The fitted modulation frequency (`f` ≈ 0.2502 Hz) recovers the applied 0.25 Hz bias modulation, the fitted 4f7/2 position lands near the tabulated Au 4f7/2 binding energy of 84.0 eV, and the 3.67 eV splitting and 3:4 intensity ratio enforced by the expressions are themselves the literature values for the Au 4f spin-orbit doublet. Note that the fitted oscillation amplitude (≈ 0.84 eV) is smaller than the ±1 V drive: the sample's response to the input bias is damped, while the frequency carries over unchanged.\n", + "\n", + "For more on accessing fit results and metadata, see [`10_model_comparison`](../10_model_comparison/example.ipynb)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "file.get_fit_results(fit_type='2d')" + ] + }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Tips for Dependent Parameters\n", "\n", - "**Defining Dependencies in YAML:**\n", - "- Use expressions like `GLP_02_x0: \"GLP_01_x0 + 1.5\"` for fixed spacing\n", - "- Reference other parameters with `$paramname` syntax\n", - "- Common patterns: spin-orbit splitting, vibrational progressions\n", - "\n", - "**Fitting Strategy:**\n", - "- Always fit baseline first to establish good initial values\n", - "- Use Slice-by-Slice to identify which parameters are time-dependent\n", - "- Apply time-dependence only to parameters that clearly evolve\n", - "- Start with simple time-dependencies (exponential, linear) before complex ones\n", - "\n", - "**Model Complexity:**\n", - "- Fewer free parameters = more robust fits\n", - "- Use dependencies to reduce parameter count\n", - "- Compare models with different dependency structures\n", - "- Validate with residual analysis\n", - "\n", - "**Time-Dependent Parameters:**\n", - "- Peak position: Energy shifts due to charging, screening, etc.\n", - "- Peak amplitude: Population dynamics, intensity changes\n", - "- Peak width: Lifetime broadening effects\n", - "- Background: Time-dependent secondary processes\n", - "\n", - "**Uncertainty Estimation:**\n", - "- try_ci=1: Fast linear approximation\n", - "- MC with use_mc=1: More robust, accounts for correlations\n", - "- Adjust steps/nwalkers for desired precision vs speed\n", - "\n", - "**Comparing Fits:**\n", - "- Check residuals for systematic patterns\n", - "- Compare Slice-by-Slice vs global 2D results\n", - "- Verify parameters are physically reasonable\n", - "- Use reduced chi-squared to compare models" + "**Writing expressions**\n", + "- Reference a parameter by its full name `{component}_{NN}_{parameter}` (e.g. `GLP_01_A`); there is no `$` prefix.\n", + "- Use arithmetic (`+ - * / ** %`); expressions are evaluated by the same safe evaluator lmfit uses.\n", + "- Common patterns: spin-orbit splitting, vibrational progressions, shared backgrounds, fixed intensity ratios.\n", + "\n", + "**Allowed vs. not allowed**\n", + "- Supported: link to other top-level parameters; static fan-out from a shared base; reference a time-dependent or profiled base directly (the expression inherits the variation).\n", + "- Not supported: chain through a varying parameter (`C → B → A_dynamic`) — reference the base directly. No self / circular references. Don't attach dynamics or profiles to an expression parameter.\n", + "- Source of truth: [`docs/design/supported_models.md`](../../../docs/design/supported_models.md).\n", + "\n", + "**Strategy**\n", + "- Fewer free parameters → more robust, faster fits. Use links to encode known physics.\n", + "- Fit the baseline first to establish good initial values for the shared / base parameters.\n", + "- Add a time law to the base parameter and let the linked parameters inherit it.\n", + "\n", + "## Next Steps\n", + "- Datasets with multiple sub-cycles: [`03_multi_cycle_dynamics`](../03_multi_cycle_dynamics/example.ipynb)\n", + "- Parameters that vary along an auxiliary axis: [`04_parameter_profiles`](../04_parameter_profiles/example.ipynb)\n", + "- Uncertainty estimation (MCMC): [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb)\n", + "- Save, load, and export fits: [`11_save_load_export`](../11_save_load_export/example.ipynb)" ] } ], diff --git a/examples/fitting_workflows/02_dependent_parameters/models_energy.yaml b/examples/fitting_workflows/02_dependent_parameters/models_energy.yaml index a20be8e..35b3e6e 100644 --- a/examples/fitting_workflows/02_dependent_parameters/models_energy.yaml +++ b/examples/fitting_workflows/02_dependent_parameters/models_energy.yaml @@ -1,53 +1,40 @@ -# use these models to describe the energy-dependent data -# (available functions info: /src/trspecfit/functions/energy.py) +# Use these models to describe the energy-dependent data +# For available functions see: /src/trspecfit/functions/energy.py -# ground state (most parameters should be able to vary) -base: +# Ground state (most parameters should be able to vary) +# The two GLP peaks form a spin-orbit doublet (auto-numbered during model loading): +# GLP_02 is fully derived from GLP_01 via expressions (no free parameters of its own). +base: Offset: y0: [200, True, 0, 500] Shirley: pShirley: [4.0E-4, True, 1.0E-9, 1.0] - GLP: + GLP: # GLP_01 -- the fit-varying peak A: [200, True, 0, 1000] x0: [84.5, True, 82, 88] F: [1.0, True, 0.75, 2.5] m: [0.3, True, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] + GLP: # GLP_02 -- derived from GLP_01 + A: ["3/4*GLP_01_A"] # fixed intensity ratio (3:4) + x0: ["GLP_01_x0 + 3.67"] # fixed energy splitting (eV) + F: ["GLP_01_F"] # shared width + m: ["GLP_01_m"] # shared mixing -# Slice-by-Slice model fit (pinned parameters will be set to "base" Model fit result values) -SbS: - Offset: - y0: [50, False, 0, 1000] - Shirley: - pShirley: [8.0E-4, False, 1.0E-9, 1.0] - GLP: - A: [300, False, 0, 1000] - x0: [84.5, True, 82, 88] - F: [1.0, False, 0.75, 2.5] - m: [0.3, False, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] - -# 2D model fit (pinned parameters will be set to "base" Model fit result values) +# 2D model fit (pinned parameters will be set to "base" Model fit result values). +# Same linked doublet; add_time_dependence() attaches a time law to GLP_01_x0 and +# GLP_02_x0 inherits it through its expression. 2D: Offset: y0: [50, False, 0, 1000] Shirley: pShirley: [8.0E-4, False, 1.0E-9, 1.0] - GLP: + GLP: # GLP_01 -- position becomes time-dependent A: [300, False, 0, 1000] x0: [84.5, True, 82, 88] F: [1.0, False, 0.75, 2.5] m: [0.3, False, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] + GLP: # GLP_02 -- inherits GLP_01's dynamics via x0 expr + A: ["3/4*GLP_01_A"] # fixed intensity ratio (3:4) + x0: ["GLP_01_x0 + 3.67"] # fixed energy splitting (eV) + F: ["GLP_01_F"] # shared width + m: ["GLP_01_m"] # shared mixing diff --git a/examples/fitting_workflows/02_dependent_parameters/models_time.yaml b/examples/fitting_workflows/02_dependent_parameters/models_time.yaml index 453d174..9475358 100644 --- a/examples/fitting_workflows/02_dependent_parameters/models_time.yaml +++ b/examples/fitting_workflows/02_dependent_parameters/models_time.yaml @@ -1,11 +1,10 @@ -# use these models to add time-dependence to a parameter in a 2D model -# (available functions info: /src/trspecfit/functions/time.py) +# Use these models to add time-dependence to a parameter in a 2D model +# For available functions see: /src/trspecfit/functions/time.py sine_wave: sinFun: A: [-1, True, -5, 5] - f: [2.5E-4, True, 1E-6, 10] - phi: [0, True, -0.75,0.75] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] - \ No newline at end of file + f: [0.25, True, 1E-3, 10] + phi: [0, True, -0.75, 0.75] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/02_dependent_parameters/project.yaml b/examples/fitting_workflows/02_dependent_parameters/project.yaml index 2d67fb1..03ebe30 100644 --- a/examples/fitting_workflows/02_dependent_parameters/project.yaml +++ b/examples/fitting_workflows/02_dependent_parameters/project.yaml @@ -3,6 +3,12 @@ # Display settings (general verbosity) show_output: 1 # 0: silent/API mode, 1: interactive/notebook mode +# Auto-export side effects (CSV/PNG written at fit completion) are off here so +# this introductory notebook produces no surprise files on disk. Saving, +# loading, and exporting fits is the subject of the 11_save_load_export +# notebook; MCMC uncertainty estimation lives in 12_uncertainty_mcmc. +auto_export: False + # Axis labels e_label: 'Binding energy (eV)' # x -> energy t_label: 'Time (s)' # y -> time diff --git a/examples/fitting_workflows/03_multi_cycle/data/data.csv b/examples/fitting_workflows/03_multi_cycle/data/data.csv deleted file mode 100644 index 5eff944..0000000 --- a/examples/fitting_workflows/03_multi_cycle/data/data.csv +++ /dev/null @@ -1,150 +0,0 @@ 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diff --git a/examples/fitting_workflows/03_multi_cycle/data/energy.csv b/examples/fitting_workflows/03_multi_cycle/data/energy.csv deleted file mode 100644 index 25b329c..0000000 --- a/examples/fitting_workflows/03_multi_cycle/data/energy.csv +++ /dev/null @@ -1,1131 +0,0 @@ -9.491200000000000614e+01 -9.489600000000001501e+01 -9.487999999999999545e+01 -9.486400000000000432e+01 -9.484800000000001319e+01 -9.483199999999999363e+01 -9.481600000000000250e+01 -9.480000000000001137e+01 -9.478399999999999181e+01 -9.476800000000000068e+01 -9.475200000000000955e+01 -9.473599999999999000e+01 -9.471999999999999886e+01 -9.470400000000000773e+01 -9.468799999999998818e+01 -9.467199999999999704e+01 -9.465600000000000591e+01 -9.463999999999998636e+01 -9.462399999999999523e+01 -9.460800000000000409e+01 -9.459199999999998454e+01 -9.457599999999999341e+01 -9.456000000000000227e+01 -9.454399999999998272e+01 -9.452800000000002001e+01 -9.451200000000000045e+01 -9.449599999999998090e+01 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-9.848901437118863456e+00 -9.930975615761521880e+00 -1.001304979440417853e+01 -1.009512397304683518e+01 -1.017719815168949360e+01 -1.025927233033215025e+01 -1.034134650897480867e+01 -1.042342068761746532e+01 -1.050549486626012197e+01 -1.058756904490277861e+01 -1.066964322354543526e+01 diff --git a/examples/fitting_workflows/03_multi_cycle/example.ipynb b/examples/fitting_workflows/03_multi_cycle/example.ipynb deleted file mode 100644 index c1c544d..0000000 --- a/examples/fitting_workflows/03_multi_cycle/example.ipynb +++ /dev/null @@ -1,383 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Multi-Cycle Time-Dependent Fitting\n", - "\n", - "This notebook demonstrates how to fit data with multiple distinct sub-cycles within one pump-probe cycle.\n", - "\n", - "**Example System:**\n", - "- Two distinct temporal regions with different dynamics\n", - "- Two Gaussian-Lorentzian Product (GLP) peaks\n", - "- Components: offset + Shirley background\n", - "- Technique: X-ray Photoelectron Spectroscopy (XPS)\n", - "\n", - "**Use cases:**\n", - "- Sequential pump-probe excitations\n", - "- Different dynamics in different time regions\n", - "- Periodic phenomena with phase-dependent behavior\n", - "- Pump-repump-probe experiments\n", - "- Multi-pulse excitation schemes" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "import numpy as np\n", - "import trspecfit\n", - "from trspecfit.utils.lmfit import MC # For uncertainty estimation" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 1. Load Data\n", - "\n", - "Load experimental data containing multiple distinct temporal dynamics." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Create project\n", - "project = trspecfit.Project(path=os.getcwd())" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Load data from CSV files\n", - "data_folder = 'data'\n", - "\n", - "file = trspecfit.File(\n", - " parent_project=project,\n", - " path=data_folder,\n", - " data=np.loadtxt(project.path / data_folder / 'data.csv', delimiter=','),\n", - " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", - " time=np.loadtxt(project.path / data_folder / 'time.csv')\n", - ")\n", - "\n", - "print(f\"Data shape: {file.data.shape}\")\n", - "print(f\"Energy range: {file.energy.min():.1f} - {file.energy.max():.1f}\")\n", - "print(f\"Time range: {file.time.min():.1f} - {file.time.max():.1f}\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 2. Inspect Data\n", - "\n", - "Identify the different temporal regions and their characteristics." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Visualize full dataset\n", - "file.describe()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 3. Define Fitting Region\n", - "\n", - "Set energy and time limits to include all relevant temporal regions." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Set fitting limits\n", - "file.set_fit_limits(\n", - " energy_limits=[92, 81], # Energy range in eV\n", - " time_limits=[-1.5, 10] # Time range covering both sub-cycles\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 4. Define Baseline Spectrum\n", - "\n", - "Extract the pre-excitation ground state spectrum." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Define baseline using absolute time values\n", - "file.define_baseline(\n", - " time_start=-1.5,\n", - " time_stop=0,\n", - " time_type='abs' # Absolute time values\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 5. Fit Baseline Spectrum\n", - "\n", - "Establish ground state parameters before analyzing dynamics." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Load and fit baseline model\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='base'\n", - ")\n", - "\n", - "file.describe_model(model_info='base', detail=0)\n", - "#file.model_active.visualize() # visualize model as a graph" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Fit baseline spectrum\n", - "file.fit_baseline(model_name='base', stages=2)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 6. (Optional) Slice-by-Slice Fitting\n", - "\n", - "Examine how parameters evolve across both temporal regions before deciding on 2D fit model." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Load Slice-by-Slice model\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='SbS'\n", - ")\n", - "\n", - "file.describe_model('SbS', detail=0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Perform Slice-by-Slice fit\n", - "file.fit_slice_by_slice(\n", - " model_name='SbS',\n", - " stages=1,\n", - " try_ci=0\n", - ")\n", - "\n", - "# Examine parameter evolution to identify distinct temporal regions" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 7. Multi-Cycle Global 2D Fitting\n", - "\n", - "Fit with different time-dependent models for different temporal sub-cycles.\n", - "\n", - "### Key Concept:\n", - "The `model_info` list defines separate models for each sub-cycle:\n", - "- **Element 0**: Applies to ALL time points (baseline convolution, global effects)\n", - "- **Element 1+**: Apply only within their respective sub-cycles\n", - "\n", - "The `frequency` parameter defines sub-cycle boundaries:\n", - "- `frequency=0.5` means sub-cycle transition at T/2\n", - "- `frequency=0.33` means transition at T/3\n", - "- Each sub-cycle gets its own time-dependent model" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Load 2D model\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='2D'\n", - ")\n", - "\n", - "file.describe_model(model_info='2D', detail=0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Add multi-cycle time dependence\n", - "file.add_time_dependence(\n", - " target_model='2D',\n", - " target_parameter='GLP_01_x0',\n", - " dynamics_yaml='models_time.yaml',\n", - " dynamics_model=[\n", - " 'ModelNone', # No dynamics (element 0: applies everywhere)\n", - " 'MonoExpNeg', # First sub-cycle: negative exponential decay\n", - " 'MonoExpPos' # Second sub-cycle: positive exponential growth\n", - " ],\n", - " frequency=0.5, # Sub-cycle transition at t = T/2\n", - ")\n", - "\n", - "print(\"\\n=== Multi-Cycle Model Structure ===\")\n", - "file.describe_model(model_info='2D', detail=1)\n", - "#file.model_active.visualize() # visualize model as a graph" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Configure uncertainty estimation\n", - "mc_settings = MC(\n", - " use_mc=0,\n", - " steps=5000,\n", - " nwalkers=20,\n", - " thin=1\n", - ")\n", - "\n", - "# Perform global 2D fit\n", - "file.fit_2d(\n", - " model_name='2D',\n", - " stages=2,\n", - " try_ci=0,\n", - " mc_settings=mc_settings\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Tips for Multi-Cycle Fitting\n", - "\n", - "**Identifying Sub-Cycles:**\n", - "- Use Slice-by-Slice fits to identify distinct temporal regions\n", - "- Look for abrupt changes in parameter evolution\n", - "- Consider physical timing (pulse spacing, excitation schemes)\n", - "- Plot parameter vs time to visualize transitions\n", - "\n", - "**Model Structure:**\n", - "- **Element 0** (\"ModelNone\" typical): Baseline effects present throughout\n", - "- **Element 1+**: Dynamics specific to each sub-cycle\n", - "- Can use different functional forms per sub-cycle\n", - "- Each sub-cycle independently parameterized\n", - "\n", - "**Frequency Parameter:**\n", - "- Defines relative sub-cycle durations\n", - "- `frequency=0.5`: Equal duration sub-cycles\n", - "- `frequency=0.33`: First cycle 1/3 duration, second 2/3\n", - "- Set based on experimental timing or optimize if uncertain\n", - "\n", - "**Common Multi-Cycle Scenarios:**\n", - "1. **Pump-Repump-Probe**: Initial excitation → relaxation → re-excitation\n", - " - Use: `[\"ModelNone\", \"MonoExp\", \"MonoExp\"]`\n", - " - Different decay constants for each phase\n", - "\n", - "2. **Oscillatory Dynamics**: Coherent → Incoherent transitions\n", - " - Use: `[\"ModelNone\", \"DampedOscillation\", \"MonoExpDecay\"]`\n", - " - Captures dephasing transition\n", - "\n", - "3. **Sequential Processes**: Forward → Reverse reactions\n", - " - Use: `[\"ModelNone\", \"MonoExpPos\", \"MonoExpNeg\"]`\n", - " - Models build-up then decay\n", - "\n", - "**Fitting Strategy:**\n", - "- Start with single-cycle model first\n", - "- Add sub-cycles only if residuals show distinct regions\n", - "- Compare single vs multi-cycle reduced chi-squared\n", - "- Verify sub-cycle boundaries make physical sense\n", - "- Test sensitivity to frequency parameter\n", - "\n", - "**Parameter Interpretation:**\n", - "- Each sub-cycle has independent parameters\n", - "- Compare time constants between sub-cycles\n", - "- Check for consistent physical interpretation\n", - "- Validate against independent measurements\n", - "\n", - "**Computational Notes:**\n", - "- Multi-cycle fits are more expensive (more parameters)\n", - "- Good initial guesses are critical\n", - "- Consider fitting sub-cycles independently first\n", - "- May require longer optimization (use stages=2)\n", - "\n", - "**Model Selection:**\n", - "- Use F-test or AIC/BIC to compare models\n", - "- Balance fit quality vs parameter count\n", - "- Prefer simpler model unless significantly better fit\n", - "- Validate with held-out data if available" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": ".venv (3.12.3)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.3" - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/examples/fitting_workflows/03_multi_cycle/models_energy.yaml b/examples/fitting_workflows/03_multi_cycle/models_energy.yaml deleted file mode 100644 index d41c0db..0000000 --- a/examples/fitting_workflows/03_multi_cycle/models_energy.yaml +++ /dev/null @@ -1,54 +0,0 @@ -# use these models to describe the energy-dependent data -# (available functions info: /src/trspecfit/functions/energy.py) - -# ground state (most parameters should be able to vary) -base: - Offset: - y0: [4, True, 0, 5] - Shirley: - pShirley: [4.0E-4, True, 1.0E-12, 1.0E-3] - GLP: - A: [20, True, 5, 25] - x0: [83, True, 80, 90] - F: [1.0, True, 0.75, 2.5] - m: [0.3, True, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] - -# Slice-by-Slice model fit (pinned parameters will be set to "base" Model fit result values) -SbS: - Offset: - y0: [2, False, 0, 5] - Shirley: - pShirley: [4.0E-4, False, 1.0E-12, 1.0E-3] - GLP: - A: [20, False, 5, 25] - x0: [84.5, True, 82, 88] - F: [1.0, False, 0.75, 2.5] - m: [0.3, False, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] - -# 2D model fit (pinned parameters will be set to "base" Model fit result values) -2D: - Offset: - y0: [2, False, 0, 5] - Shirley: - pShirley: [4.0E-4, False, 1.0E-12, 1.0E-3] - GLP: - A: [20, False, 5, 25] - x0: [84.5, True, 82, 88] - F: [1.0, False, 0.75, 2.5] - m: [0.3, False, 0, 1] - GLP: - A: ["3/4*GLP_01_A"] - x0: ["GLP_01_x0 +3.6"] - F: ["GLP_01_F"] - m: ["GLP_01_m"] - \ No newline at end of file diff --git a/examples/fitting_workflows/03_multi_cycle/models_time.yaml b/examples/fitting_workflows/03_multi_cycle/models_time.yaml deleted file mode 100644 index e1d3912..0000000 --- a/examples/fitting_workflows/03_multi_cycle/models_time.yaml +++ /dev/null @@ -1,29 +0,0 @@ -# use these models to add time-dependence to a parameter in a 2D model -# (available functions info: /src/trspecfit/functions/time.py) - -# use this to define an empty subcycle in a mcp.Dynamics model -ModelNone: - none: {} - -# define instrument response function to convolve everything with (Gaussian) -IRF: - gaussCONV: - SD: [5.0E-2, True, 0, 1] - -# define time-dependence of peak positions -# exponential decay function for subcycle with negative shift -MonoExpNeg: - expFun: - A: [-2, True, -5, -1E-3] - tau: [2, True, 1E-1, 10] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] - -# exponential decay function for subcycle with positive shift -MonoExpPos: - expFun: - A: ["-expFun_01_A"] - tau: ["expFun_01_tau"] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] - \ No newline at end of file diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/data/data.csv b/examples/fitting_workflows/03_multi_cycle_dynamics/data/data.csv new file mode 100644 index 0000000..6b9344e --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/data/data.csv @@ -0,0 +1,400 @@ 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a/examples/fitting_workflows/03_multi_cycle_dynamics/data/generate_data.ipynb b/examples/fitting_workflows/03_multi_cycle_dynamics/data/generate_data.ipynb new file mode 100644 index 0000000..c6208ea --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/data/generate_data.ipynb @@ -0,0 +1,205 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Generate Synthetic Data for the Multi-Cycle Fitting Example\n", + "\n", + "Produces the `data.csv` / `energy.csv` / `time.csv` used by\n", + "[`../example.ipynb`](../example.ipynb).
\n", + "The data is a single 2D dataset: a GLP peak on a linear background (the same\n", + "system as `01_basic_fitting`). After t = 0 the peak position alternates\n", + "between two repeating subcycles — a negative exponential shift and a mirrored\n", + "positive one with a slower relaxation — convolved with a Gaussian instrument\n", + "response function (IRF).\n", + "\n", + "**Ground truth model**\n", + "- `LinBack` (linear background) + `GLP` peak — see `models_energy_truth.yaml`\n", + "- Multi-cycle time dependence on the peak position `GLP_01_x0`:\n", + " `['IRF', 'MonoExpNeg', 'MonoExpPos']` at `frequency=0.25` — see\n", + " `models_time_truth.yaml`\n", + "\n", + "Re-run this notebook to regenerate the data in place." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Define the Ground Truth Model\n", + "\n", + "Build a 2D model on the same energy/time axes the example fits over. The\n", + "`*_truth.yaml` files hold the ground truth parameters. `frequency=0.25` means\n", + "the dynamics repeat with period 1/0.25 = 4 time units; the two subcycle models\n", + "split each period equally, so each subcycle lasts 2 time units." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "project = trspecfit.Project(path=Path.cwd(), config_file=None)\n", + "\n", + "# Save the axes first and reload them, so the simulation runs on bit-identical\n", + "# axes to what ../example.ipynb later loads. Subcycle masks switch discretely\n", + "# at period boundaries, so even 1e-7 axis differences from CSV rounding would\n", + "# flip the subcycle assignment of samples that land exactly on a boundary.\n", + "data_fmt = '%.6e'\n", + "np.savetxt('energy.csv', np.arange(0, 20, 0.05), fmt=data_fmt) # 400 points\n", + "np.savetxt('time.csv', np.arange(-4, 16, 0.05), fmt=data_fmt) # 400 points\n", + "energy = np.loadtxt('energy.csv')\n", + "time = np.loadtxt('time.csv')\n", + "\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " energy=energy,\n", + " time=time,\n", + ")\n", + "\n", + "# Load the ground truth energy model and add the multi-cycle time dependence.\n", + "file.load_model(model_yaml='models_energy_truth.yaml', model_info='base')\n", + "file.add_time_dependence(\n", + " target_model='base',\n", + " target_parameter='GLP_01_x0',\n", + " dynamics_yaml='models_time_truth.yaml',\n", + " dynamics_model=['IRF', 'MonoExpNeg', 'MonoExpPos'],\n", + " frequency=0.25,\n", + ")\n", + "\n", + "file.describe_model()" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "## 2. Simulate and Save\n", + "\n", + "Photon-counting detection draws each pixel from a Poisson distribution, so the\n", + "noise is signal-dependent (shot noise) — the realistic regime for counting\n", + "detectors. Lower `counts_per_delay` ⇒ noisier data." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "sim = trspecfit.Simulator(\n", + " model=file.model_active,\n", + " detection='photon_counting',\n", + " counts_per_delay=5000,\n", + " seed=42,\n", + ")\n", + "clean, noisy, noise = sim.simulate_2d()\n", + "\n", + "# Save noisy data (data is [time, energy], matching File's expectation).\n", + "# The axes were already saved (and reloaded) above.\n", + "np.savetxt('data.csv', noisy, delimiter=',', fmt=data_fmt)\n", + "\n", + "emask = (energy >= 5) & (energy <= 18)\n", + "snr = clean[:, emask].max() / np.std(noise[:, emask])\n", + "print(f'data.csv | shape {noisy.shape} | peak SNR ~ {snr:.1f}')" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## 3. Quick Visual Check\n", + "\n", + "The 2D map shows the peak position alternating between the two subcycles after\n", + "t = 0; the 1D slice makes the noise level visible. In the 2D map, look for the\n", + "sawtooth: sharp (IRF-blurred) jumps at each subcycle boundary (t = 0, 2, 4, …)\n", + "relaxing with two different time constants." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "fig, axes = plt.subplots(1, 2, figsize=(10, 4))\n", + "\n", + "im = axes[0].pcolormesh(energy, time, noisy, shading='auto')\n", + "axes[0].set_xlabel('Energy')\n", + "axes[0].set_ylabel('Time')\n", + "axes[0].set_title('Simulated 2D data')\n", + "plt.colorbar(im, ax=axes[0])\n", + "\n", + "t_ind = np.abs(time - 0.2).argmin()\n", + "axes[1].plot(energy, noisy[t_ind], lw=0.8, label='noisy')\n", + "axes[1].plot(energy, clean[t_ind], lw=2.0, label='clean (truth)')\n", + "axes[1].set_xlabel('Energy')\n", + "axes[1].set_ylabel('Intensity')\n", + "axes[1].set_title(f'Slice at t = {time[t_ind]:.1f} (early subcycle 1)')\n", + "axes[1].legend()\n", + "\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Ground Truth Parameters\n", + "\n", + "| Parameter | Value | Description |\n", + "|-----------|-------|-------------|\n", + "| `LinBack m` | 0.08 | Background slope |\n", + "| `LinBack b` | 2.0 | Background intercept (at `xStart`) |\n", + "| `LinBack xStart` / `xStop` | 0 / 20 | Background clamp range |\n", + "| `GLP A` | 12 | Peak amplitude |\n", + "| `GLP x0` | 9 | Peak center (static part) |\n", + "| `GLP F` | 1.0 | Peak width |\n", + "| `GLP m` | 0.25 | Gaussian/Lorentzian mixing |\n", + "| `frequency` | 0.25 | Repetition rate: period 4, two 2-unit subcycles |\n", + "| `gaussCONV SD` | 0.15 | IRF width (global element 0) |\n", + "| `expFun_01 A` | -2 | Subcycle-1 shift amplitude |\n", + "| `expFun_01 tau` | 0.4 | Subcycle-1 relaxation time |\n", + "| `expFun_02 A` | `-expFun_01_A` = +2 | Subcycle-2 amplitude (linked) |\n", + "| `expFun_02 tau` | 0.8 | Subcycle-2 relaxation time (independent) |" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "name": "python" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_energy_truth.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_energy_truth.yaml new file mode 100644 index 0000000..20febdf --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_energy_truth.yaml @@ -0,0 +1,14 @@ +# ground truth energy model for data generation +# (same structure as the fit model in ../models_energy.yaml) + +base: + LinBack: + m: [8E-2, True] + b: [2.0, True] + xStart: [0, True] + xStop: [20, True] + GLP: + A: [12, True] + x0: [9, True] + F: [1.0, True] + m: [0.25, True] diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_time_truth.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_time_truth.yaml new file mode 100644 index 0000000..eca07ad --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/data/models_time_truth.yaml @@ -0,0 +1,24 @@ +# ground truth time models for data generation +# Multi-cycle dynamics: ['IRF', 'MonoExpNeg', 'MonoExpPos'] at frequency=0.25, +# i.e. a 4-unit period split into two 2-unit subcycles (after t = 0). + +# global element 0: Gaussian instrument response, convolves all time traces +IRF: + gaussCONV: + SD: [0.15, True] + +# subcycle 1: negative shift, decays back to 0 on its local clock +MonoExpNeg: + expFun: + A: [-2, True] + tau: [0.4, True] + t0: [0, True] + y0: [0, True] + +# subcycle 2: amplitude mirrors subcycle 1 via expression, tau independent +MonoExpPos: + expFun: + A: ["-expFun_01_A"] + tau: [0.8, True] + t0: [0, True] + y0: [0, True] diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/data/time.csv b/examples/fitting_workflows/03_multi_cycle_dynamics/data/time.csv new file mode 100644 index 0000000..2a7ec18 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0000000..e8f3032 --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/example.ipynb @@ -0,0 +1,383 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Multi-Cycle Time-Dependent Fitting\n", + "\n", + "This notebook shows how to fit repeating, multi-phase dynamics by passing a **list of models** to `add_time_dependence`. The example system is the same as in [`01_basic_fitting`](../01_basic_fitting/example.ipynb): a `GLP` peak on a linear background.
\n", + "However, after t = 0 the peak position now alternates between two repeating subcycles: a negative shift that relaxes quickly and a mirrored positive shift that relaxes more slowly, all blurred by a Gaussian instrument response function (IRF).\n", + "\n", + "The two rules that drive everything here:\n", + "\n", + "1. **The `dynamics_model` list.** Element 0 applies *globally* (all time points) and is typically used for an IRF convolution. All following elements alternate as subcycles within each repetition period. If `N` is the length of the `dynamics_model` list, then `N-1` is the number of subcycles.\n", + "2. **The `frequency` parameter.** Simply 1/T of the full repeating period. The `N−1` subcycle models split each period equally, so one subcycle lasts `1/(frequency*(N-1))`. Subcycles start at t = 0; everything before is baseline.\n", + "\n", + "Workflow:\n", + "1. **Select the data**: load, inspect, set fit limits.\n", + "2. **Fit the baseline** (`base`): ground-state spectrum from pre-trigger slices.\n", + "3. **Slice-by-slice fitting** (`SbS`): reveal the alternating sawtooth that motivates the multi-cycle model.\n", + "4. **Multi-cycle 2D fit** (`2D`): one global fit with `['IRF', 'MonoExpNeg', 'MonoExpPos']` repeating at `frequency=0.25`.\n", + "5. **Inspect the results**: compare to the known truth (`data/models_energy_truth.yaml`, `data/models_time_truth.yaml`)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Load and Inspect Data\n", + "\n", + "### 1.1 Load Data\n", + "\n", + "Load simulated time- and energy-resolved spectroscopy data from CSV files. The data is synthetic, generated by [`data/generate_data.ipynb`](data/generate_data.ipynb) which can be re-run to regenerate or change the data.\n", + "

\n", + "The 2D dataset is a stack of 1D energy spectra, one per time delay. The `data` array is `[time, energy]`, i.e. rows are time, columns are energy." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "# Create project\n", + "project = trspecfit.Project(path=Path.cwd())\n", + "\n", + "# Directory containing data files\n", + "data_folder = 'data'\n", + "\n", + "# Add file to project\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " path=data_folder,\n", + " data=np.loadtxt(project.path / data_folder / 'data.csv', delimiter=','),\n", + " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", + " time=np.loadtxt(project.path / data_folder / 'time.csv')\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "### 1.2 Inspect Data\n", + "\n", + "A `GLP` peak sits on a linear background (`LinBack`). After t = 0 the peak position alternates periodically: it jumps down and relaxes back (fast), then jumps up by the same amount and relaxes back (slower), repeating every 4 time units. The sharp jumps are rounded by the Gaussian IRF." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "# Visualize full dataset\n", + "file.describe()" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "### 1.3 Define Fitting Region\n", + "\n", + "Set energy and time limits for the fits. They appear as black, dotted lines in the plot." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "# Set fitting limits (absolute values)\n", + "file.set_fit_limits(\n", + " energy_limits=[4, 14], # Energy range\n", + " time_limits=[-4, 15.75] # Time range\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## 2. Fit Baseline / Ground State Spectrum\n", + "\n", + "### 2.1 Define Baseline Spectrum\n", + "\n", + "Extract the ground-state spectrum by averaging pre-trigger time slices. The Gaussian IRF is non-causal — it bleeds the first subcycle's onset slightly *before* t = 0 — so stop the baseline well before t = 0 (here at −0.5, about 3 IRF widths)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "# Define baseline using absolute time values\n", + "file.define_baseline(\n", + " time_start=-4,\n", + " time_stop=-0.5,\n", + " time_type='abs' # Use absolute time values (or 'ind' for indices)\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "### 2.2 Fit Baseline Spectrum\n", + "\n", + "Fit the ground state spectrum leaving most fit parameters free to vary. The model is defined in `models_energy.yaml`.\n", + "

\n", + "During time-dependent fits, the values of all fixed parameters (`vary=False`) will be set to the baseline fit result values." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "# Load baseline model\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='base'\n", + ")\n", + "\n", + "# Inspect model structure and parameters\n", + "file.describe_model(model_info='base', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "# Fit baseline model to data\n", + "file.fit_baseline(\n", + " model_name='base',\n", + " stages=2,\n", + " try_ci=0 # Confidence intervals: see 12_uncertainty_mcmc\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "## 3. Slice-by-Slice Fitting\n", + "\n", + "Fit each time slice independently with the peak position `GLP_01_x0` as the only free parameter. The result is the position-vs-time trace *without* assuming any functional form — look for the **alternating sawtooth**: downward jumps at t = 0, 4, 8, … and upward jumps at t = 2, 6, 10, …, each relaxing back toward the baseline. That repeating two-phase pattern is what motivates a multi-cycle model; the different relaxation speeds of the two phases motivate per-subcycle time constants." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "# Load Slice-by-Slice model\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='SbS'\n", + ")\n", + "\n", + "file.describe_model('SbS', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "15", + "metadata": {}, + "outputs": [], + "source": [ + "# Perform Slice-by-Slice fit\n", + "file.fit_slice_by_slice(\n", + " model_name='SbS',\n", + " stages=1,\n", + " try_ci=0 # Minimizer needs >=2 varying parameters to determine confidence intervals\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "16", + "metadata": {}, + "source": [ + "## 4. Multi-Cycle Global 2D Fitting\n", + "\n", + "Instead of one time law for the whole dataset (as in `01_basic_fitting`), pass a **list** of models from `models_time.yaml`:\n", + "\n", + "```python\n", + "dynamics_model=['IRF', 'MonoExpNeg', 'MonoExpPos'], frequency=0.25\n", + "```\n", + "\n", + "- **`IRF`** (element 0) applies to **all** time points: a `gaussCONV` that convolves the full assembled time trace. A model whose only component is a convolution is valid exactly for this slot.\n", + "- **`MonoExpNeg`** / **`MonoExpPos`** (elements 1+) alternate as subcycles. `frequency=0.25` sets the full period to 1/0.25 = 4 time units, which the two subcycle models split equally: 2 units each, starting at t = 0.\n", + "- **Each subcycle runs on a local clock.** Inside a subcycle model, t = 0 is the *start of that subcycle*, in every repetition. That is why `t0: [0, False]` is correct here — tau is measured from each subcycle's own start, not from the global trigger.\n", + "\n", + "**Linked parameters across subcycles** (also see [`02_dependent_parameters`](../02_dependent_parameters/example.ipynb)): `MonoExpPos` mirrors the amplitude via the expression `A: [\"-expFun_01_A\"]` — one shared amplitude, no extra free parameter — while its `tau` stays free, so each subcycle gets its own relaxation time. Expressions work across subcycle models exactly like across energy components." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "17", + "metadata": {}, + "outputs": [], + "source": [ + "# Load 2D model\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='2D'\n", + ")\n", + "\n", + "file.describe_model(model_info='2D', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "# Add multi-cycle time dependence to the peak position\n", + "file.add_time_dependence(\n", + " target_model='2D',\n", + " target_parameter='GLP_01_x0',\n", + " dynamics_yaml='models_time.yaml',\n", + " dynamics_model=[\n", + " 'IRF', # element 0: global IRF convolution (all time points)\n", + " 'MonoExpNeg', # subcycle 1: fast negative shift\n", + " 'MonoExpPos' # subcycle 2: mirrored amplitude (expression), own tau\n", + " ],\n", + " frequency=0.25, # full period T = 1/0.25 = 4; two subcycles of 2 each\n", + ")\n", + "\n", + "print(\"\\n=== Model with Multi-Cycle Time Dependence ===\")\n", + "file.describe_model(model_info='2D', detail=1)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "# Perform global 2D fit\n", + "file.fit_2d(\n", + " model_name='2D',\n", + " stages=2,\n", + " try_ci=0 # Skip confidence interval estimation for a faster fit\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "## 5. Inspect the Fit Results\n", + "\n", + "`file.get_fit_results(fit_type='2d')` returns a `pandas.DataFrame` with one row per parameter. The subcycle parameters are named by their *component*, numbered in list order across the dynamics models — `GLP_01_x0_expFun_01_*` is the `expFun` of `MonoExpNeg` (subcycle 1), `GLP_01_x0_expFun_02_*` the one of `MonoExpPos` (subcycle 2); the YAML model names themselves do not appear in parameter names. Note `expFun_02_A` keeps its expression in the `expr` column — the mirrored amplitude was never fit independently — while the two `tau` values are separate free parameters.\n", + "\n", + "Because the data is synthetic, the results can be compared to the known truth (`data/models_*_truth.yaml`): the global fit recovers the IRF width (`SD ≈ 0.15`), the shared shift amplitude (`A ≈ −2`), and the two distinct relaxation times (`tau ≈ 0.4` in subcycle 1 vs `≈ 0.8` in subcycle 2).\n", + "

\n", + "One subtlety worth noticing in the fitted curves: with the same amplitude, the *visible* excursion of subcycle 1 is smaller than subcycle 2's — its faster relaxation (tau comparable to the IRF width) erodes more of the jump under the convolution. The fit still recovers the true shared amplitude because the IRF is part of the model." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "21", + "metadata": {}, + "outputs": [], + "source": [ + "file.get_fit_results(fit_type='2d')" + ] + }, + { + "cell_type": "markdown", + "id": "22", + "metadata": {}, + "source": [ + "## Tips for Multi-Cycle Fitting\n", + "\n", + "**Identifying subcycles**\n", + "- Use Slice-by-Slice fits to reveal the repeating pattern and count the distinct phases per period.\n", + "- Set `frequency` from the experiment (pulse timing, modulation frequency) whenever it is known.\n", + "\n", + "**Structuring the `dynamics_model` list**\n", + "- Element 0 is global. Put the IRF there (`gaussCONV`-only model), or a model containing only `none: {}` if there is no global effect.\n", + "- Elements 1+ split each 1/`frequency` period equally and run on local clocks that reset at each subcycle start.\n", + "- Link physically shared parameters across subcycle models with expressions (e.g. `\"-expFun_01_A\"`); keep genuinely independent ones (here: the two `tau`) free.\n", + "\n", + "**Strategy**\n", + "- Fit the baseline first; pin line-shape parameters during the 2D fit.\n", + "- Start with the simple per-subcycle models and add complexity if the residuals demand it.\n", + "\n", + "## Next Steps\n", + "\n", + "- Which parameters are truly independent across subcycles? The drive scheme tells you the subcycle structure, but not whether the responses share parameters — fit a fully-linked variant (e.g. shared `tau`) against the independent one and compare: [`10_model_comparison`](../10_model_comparison/example.ipynb)\n", + "- Parameter expressions in depth: [`02_dependent_parameters`](../02_dependent_parameters/example.ipynb)\n", + "- Parameters that vary along an auxiliary axis: [`04_parameter_profiles`](../04_parameter_profiles/example.ipynb)\n", + "- Uncertainty estimation (MCMC): [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb)\n", + "- Save, load, and export fits: [`11_save_load_export`](../11_save_load_export/example.ipynb)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/models_energy.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/models_energy.yaml new file mode 100644 index 0000000..99f4d9a --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/models_energy.yaml @@ -0,0 +1,44 @@ +# Use these models to describe the energy-dependent data +# For available functions see: /src/trspecfit/functions/energy.py + +# Ground state +# (most parameters should be able to vary) +base: + LinBack: + m: [1E-2, True, -1, 1] + b: [0, True, -5, 5] + xStart: [0, False] + xStop: [20, False] + GLP: + A: [10, True, 5, 15] + x0: [8, True, 5, 15] + F: [1.5, True, 0.75, 2.5] + m: [0.3, True, 0, 1] + +# Slice-by-Slice model fit +# (pinned parameters will be set to "base" Model fit result values) +SbS: + LinBack: + m: [1E-2, False] + b: [0, False] + xStart: [0, False] + xStop: [20, False] + GLP: + A: [12, False] + x0: [8, True, 5, 15] + F: [1.5, False] + m: [0.3, False] + +# 2D model fit +# (pinned parameters will be set to "base" Model fit result values) +2D: + LinBack: + m: [1E-2, False] + b: [0, False] + xStart: [0, False] + xStop: [20, False] + GLP: + A: [12, False] + x0: [8, True, 5, 15] + F: [1.5, False] + m: [0.3, False] diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml new file mode 100644 index 0000000..0fccaea --- /dev/null +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml @@ -0,0 +1,31 @@ +# Use these models to add multi-cycle time-dependence to a parameter in a +# 2D model: pass a list of model names to add_time_dependence(). Element 0 +# applies globally (all times); elements 1+ alternate as subcycles within +# each 1/frequency period. +# For available functions see: /src/trspecfit/functions/time.py + +# Global element 0: Gaussian instrument response function (IRF). +# Convolves the full time trace, including all subcycles. +# (Use a model containing only `none: {}` here if no global effect is needed.) +IRF: + gaussCONV: + SD: [0.1, True, 0, 1] + +# Subcycle 1: negative exponential shift, relaxing back to 0. +# t0/y0 are on the subcycle's local clock, which resets at each subcycle start. +MonoExpNeg: + expFun: + A: [-1.5, True, -5, -1E-3] + tau: [1, True, 0.05, 5] + t0: [0, False] + y0: [0, False] + +# Subcycle 2: amplitude mirrors subcycle 1 via an expression (no extra free +# parameter), while tau is fit independently — expressions work across +# subcycle models just like across energy components (see 02). +MonoExpPos: + expFun: + A: ["-expFun_01_A"] + tau: [1, True, 0.05, 5] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/03_multi_cycle/project.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/project.yaml similarity index 55% rename from examples/fitting_workflows/03_multi_cycle/project.yaml rename to examples/fitting_workflows/03_multi_cycle_dynamics/project.yaml index d787da1..2a7170d 100644 --- a/examples/fitting_workflows/03_multi_cycle/project.yaml +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/project.yaml @@ -3,13 +3,19 @@ # Display settings (general verbosity) show_output: 1 # 0: silent/API mode, 1: interactive/notebook mode +# Auto-export side effects (CSV/PNG written at fit completion) are off here so +# this introductory notebook produces no surprise files on disk. Saving, +# loading, and exporting fits is the subject of the 11_save_load_export +# notebook; MCMC uncertainty estimation lives in 12_uncertainty_mcmc. +auto_export: False + # Axis labels -e_label: 'Binding energy (eV)' # x -> energy -t_label: 'Time (ms)' # y -> time +e_label: 'Energy (arb. units)' # x -> energy +t_label: 'Time (arb. units)' # y -> time z_label: 'Intensity (arb. units)' # z -> intensity # Plot settings -x_dir: 'rev' # def(ault) or rev(erse) +x_dir: 'def' # def(ault) or rev(erse) x_type: 'lin' # lin or log y_dir: 'def' # def(ault) or rev(erse) y_type: 'lin' # lin or log diff --git a/examples/fitting_workflows/04_par_profiles/data/aux_axis.csv b/examples/fitting_workflows/04_par_profiles/data/aux_axis.csv deleted file mode 100644 index d1266a5..0000000 --- a/examples/fitting_workflows/04_par_profiles/data/aux_axis.csv +++ /dev/null @@ -1,50 +0,0 @@ -0.000000000000000000e+00 -2.040816326530612290e-01 -4.081632653061224580e-01 -6.122448979591836871e-01 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-8.571428571428571175e+00 -8.775510204081632182e+00 -8.979591836734694965e+00 -9.183673469387755972e+00 -9.387755102040816979e+00 -9.591836734693877986e+00 -9.795918367346938993e+00 -1.000000000000000000e+01 diff --git a/examples/fitting_workflows/04_par_profiles/data/data.csv b/examples/fitting_workflows/04_par_profiles/data/data.csv deleted file mode 100644 index 2d0ae74..0000000 --- a/examples/fitting_workflows/04_par_profiles/data/data.csv +++ /dev/null @@ -1,176 +0,0 @@ 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f1425c8..0000000 --- a/examples/fitting_workflows/04_par_profiles/data/generate_data.ipynb +++ /dev/null @@ -1,123 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "0", - "metadata": {}, - "source": [ - "# Generate Synthetic Data: Depth-Dependent XPS\n", - "\n", - "This notebook generates the synthetic 2D dataset used by `example.ipynb`.\n", - "It saves the data to `data/` as CSV files.\n", - "\n", - "**Physics:**\n", - "A single GLP (Gaussian-Lorentzian Product) core-level peak is measured with\n", - "time-resolved XPS after laser excitation. Two depth profiles are combined:\n", - "\n", - "1. **IMFP amplitude profile**: XPS is surface-sensitive; signal from depth *z*\n", - " decays as `A_0 * exp(-z / lambda)` where lambda is the inelastic mean free path.\n", - "2. **Band bending position profile**: Surface electric field shifts the core level\n", - " binding energy linearly with depth: `x0(z) = x0_surface + m * z`.\n", - "\n", - "**Time dependence (spectral diffusion):**\n", - "After laser excitation a surface photovoltage partially collapses the band bending.\n", - "The gradient `m` recovers exponentially with time constant tau_bb." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "1", - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "\n", - "import numpy as np\n", - "from scipy.special import erf" - ] - }, - { - "cell_type": "markdown", - "id": "2", - "metadata": {}, - "source": [ - "## Define axes and true physical parameters" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "3", - "metadata": {}, - "outputs": [], - "source": "# --- Axes ---\nenergy = np.linspace(95.0, 102.0, 210) # binding energy (eV)\ntime_ax = np.linspace(-50, 300, 176) # time delay (ps)\ndepth = np.linspace(0, 10, 50) # probing depth (nm)\n\n# --- True physical parameters (what we aim to recover in example.ipynb) ---\na_surface = 100.0 # surface spectral weight\ntau_imfp = 2.0 # IMFP (nm)\nx0_surface = 99.5 # surface binding energy (eV)\nm_bb_eq = -0.5 # equilibrium band bending gradient (eV/nm)\na_bb_collapse = 0.200 # amplitude of transient BB collapse (eV/nm)\ntau_bb = 100.0 # BB recovery time constant (ps)\nsigma_irf = 10.0 # Gaussian IRF width (ps)\nf_peak = 1.2 # GLP FWHM (eV)\nm_glp = 0.3 # Lorentzian fraction\ny0_bg = 0.5 # flat background\nnoise_level = 0.3 # Gaussian noise std" - }, - { - "cell_type": "markdown", - "id": "4", - "metadata": {}, - "source": [ - "## Build 2D dataset" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "5", - "metadata": {}, - "outputs": [], - "source": "def glp(e, A, x0, F, m):\n \"\"\"Gaussian-Lorentzian Product peak.\"\"\"\n sigma = F / (2.0 * np.sqrt(2.0 * np.log(2.0)))\n gauss = np.exp(-0.5 * ((e - x0) / sigma) ** 2)\n lorentz = 1.0 / (1.0 + ((e - x0) / (0.5 * F)) ** 2)\n return A * ((1 - m) * gauss + m * lorentz)\n\n\ndef depth_avg_spectrum(e, depth, A_s, tau_l, x0_s, m_bb, F, m_g, y0):\n \"\"\"Compute depth-integrated XPS spectrum with IMFP weighting and band bending.\"\"\"\n spectrum = np.zeros_like(e)\n for z in depth:\n a_z = A_s * np.exp(-z / tau_l) # IMFP weighting\n x0_z = x0_s + m_bb * z # band bending shift\n spectrum += glp(e, a_z, x0_z, F, m_g)\n return spectrum / len(depth) + y0\n\n\n# --- Build 2D dataset ---\nrng = np.random.default_rng(42)\ndata = np.zeros((len(time_ax), len(energy)))\n\nfor t_i, t in enumerate(time_ax):\n # band bending gradient at this time step:\n # smooth onset (Gaussian IRF) + exponential recovery\n heaviside = 0.5 * (1.0 + erf(t / (sigma_irf * np.sqrt(2.0))))\n m_bb_t = m_bb_eq + a_bb_collapse * heaviside * np.exp(\n -max(t, 0) / tau_bb\n )\n data[t_i] = depth_avg_spectrum(\n energy, depth, a_surface, tau_imfp,\n x0_surface, m_bb_t, f_peak, m_glp, y0_bg,\n )\n\ndata += rng.normal(0, noise_level, data.shape)\n\nprint(f\"Data shape : {data.shape} (time x energy)\")\nprint(f\"Energy : {energy.min():.1f} - {energy.max():.1f} eV\")\nprint(f\"Time : {time_ax.min():.0f} - {time_ax.max():.0f} ps\")\nprint(f\"Depth axis : {depth.min():.0f} - {depth.max():.0f} nm ({len(depth)} points)\")" - }, - { - "cell_type": "markdown", - "id": "6", - "metadata": {}, - "source": [ - "## Save to CSV" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "7", - "metadata": {}, - "outputs": [], - "source": [ - "data_dir = os.path.join(os.getcwd())\n", - "os.makedirs(data_dir, exist_ok=True)\n", - "\n", - "np.savetxt(os.path.join(data_dir, \"data.csv\"), data, delimiter=\",\")\n", - "np.savetxt(os.path.join(data_dir, \"energy.csv\"), energy, delimiter=\",\")\n", - "np.savetxt(os.path.join(data_dir, \"time.csv\"), time_ax, delimiter=\",\")\n", - "np.savetxt(os.path.join(data_dir, \"aux_axis.csv\"), depth, delimiter=\",\")\n", - "\n", - "print(f\"Saved to {data_dir}/\")\n", - "for f in [\"data.csv\", \"energy.csv\", \"time.csv\", \"aux_axis.csv\"]:\n", - " size = os.path.getsize(os.path.join(data_dir, f))\n", - " print(f\" {f:15s} {size / 1024:.1f} kB\")" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.3" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} \ No newline at end of file diff --git a/examples/fitting_workflows/04_par_profiles/data/time.csv b/examples/fitting_workflows/04_par_profiles/data/time.csv deleted file mode 100644 index 3713e8c..0000000 --- a/examples/fitting_workflows/04_par_profiles/data/time.csv +++ /dev/null @@ -1,176 +0,0 @@ --5.000000000000000000e+01 --4.800000000000000000e+01 --4.600000000000000000e+01 --4.400000000000000000e+01 --4.200000000000000000e+01 --4.000000000000000000e+01 --3.800000000000000000e+01 --3.600000000000000000e+01 --3.400000000000000000e+01 --3.200000000000000000e+01 --3.000000000000000000e+01 --2.800000000000000000e+01 --2.600000000000000000e+01 --2.400000000000000000e+01 --2.200000000000000000e+01 --2.000000000000000000e+01 --1.800000000000000000e+01 --1.600000000000000000e+01 --1.400000000000000000e+01 --1.200000000000000000e+01 --1.000000000000000000e+01 --8.000000000000000000e+00 --6.000000000000000000e+00 --4.000000000000000000e+00 --2.000000000000000000e+00 -0.000000000000000000e+00 -2.000000000000000000e+00 -4.000000000000000000e+00 -6.000000000000000000e+00 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-2.360000000000000000e+02 -2.380000000000000000e+02 -2.400000000000000000e+02 -2.420000000000000000e+02 -2.440000000000000000e+02 -2.460000000000000000e+02 -2.480000000000000000e+02 -2.500000000000000000e+02 -2.520000000000000000e+02 -2.540000000000000000e+02 -2.560000000000000000e+02 -2.580000000000000000e+02 -2.600000000000000000e+02 -2.620000000000000000e+02 -2.640000000000000000e+02 -2.660000000000000000e+02 -2.680000000000000000e+02 -2.700000000000000000e+02 -2.720000000000000000e+02 -2.740000000000000000e+02 -2.760000000000000000e+02 -2.780000000000000000e+02 -2.800000000000000000e+02 -2.820000000000000000e+02 -2.840000000000000000e+02 -2.860000000000000000e+02 -2.880000000000000000e+02 -2.900000000000000000e+02 -2.920000000000000000e+02 -2.940000000000000000e+02 -2.960000000000000000e+02 -2.980000000000000000e+02 -3.000000000000000000e+02 diff --git a/examples/fitting_workflows/04_par_profiles/example.ipynb b/examples/fitting_workflows/04_par_profiles/example.ipynb deleted file mode 100644 index 7dac78e..0000000 --- a/examples/fitting_workflows/04_par_profiles/example.ipynb +++ /dev/null @@ -1,488 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "0", - "metadata": {}, - "source": [ - "# Parameter Profiles: Depth-Dependent Parameters\n", - "\n", - "This notebook demonstrates the **parameter profile** feature, which lets a spectral\n", - "parameter vary continuously along an auxiliary physical axis (here: sample depth)\n", - "and averages the resulting spectra over that axis.\n", - "\n", - "**Example System:** Semiconductor core level (e.g. Si 2p) measured with\n", - "time-resolved XPS after laser excitation.\n", - "\n", - "**Two depth profiles are combined:**\n", - "1. **IMFP amplitude profile** (`GLP_01_A` via `pExpDecay`): \n", - " Signal from depth *z* decays as `A * exp(-z / lambda)`.\n", - "2. **Band bending position profile** (`GLP_01_x0` via `pLinear`): \n", - " Core level binding energy shifts linearly with depth: `x0(z) = x0_surface + m * z`.\n", - "\n", - "**Time dependence (spectral diffusion):** \n", - "After laser excitation the band bending gradient `m` recovers exponentially.\n", - "This is modelled by making the profile parameter `pLinear_01_m` time-dependent.\n", - "\n", - "**Workflow:**\n", - "1. Load and inspect data\n", - "2. Fit baseline: standard (no profiles) vs. profile-aware\n", - "3. Slice-by-Slice fitting with profiles\n", - "4. Global 2D fitting with profiles + time-dependent band bending\n", - "\n", - "Data generated by `generate_data.ipynb` (see that notebook for physics details)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "1", - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "\n", - "import numpy as np\n", - "\n", - "import trspecfit\n", - "from trspecfit.utils.lmfit import MC" - ] - }, - { - "cell_type": "markdown", - "id": "2", - "metadata": {}, - "source": [ - "## 1. Load Data\n", - "\n", - "Load synthetic time- and energy-resolved XPS data from CSV files.\n", - "The auxiliary axis (`aux_axis`) represents probing depth in nm." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "3", - "metadata": {}, - "outputs": [], - "source": [ - "# Create project\n", - "project = trspecfit.Project(path=os.getcwd())" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "# Load data from CSV files\n", - "data_folder = 'data'\n", - "\n", - "file = trspecfit.File(\n", - " parent_project=project,\n", - " path=data_folder,\n", - " data=np.loadtxt(\n", - " project.path / data_folder / 'data.csv', delimiter=','\n", - " ),\n", - " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", - " time=np.loadtxt(project.path / data_folder / 'time.csv'),\n", - " aux_axis=np.loadtxt(project.path / data_folder / 'aux_axis.csv'),\n", - ")\n", - "\n", - "print(f\"Data shape: {file.data.shape}\")\n", - "print(f\"Energy range: {file.energy.min():.1f} - {file.energy.max():.1f} eV\")\n", - "print(f\"Time range: {file.time.min():.0f} - {file.time.max():.0f} ps\")\n", - "print(f\"Aux axis (depth): {file.aux_axis.min():.0f} - {file.aux_axis.max():.0f} nm ({len(file.aux_axis)} points)\")" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, - "source": [ - "## 2. Inspect Data\n", - "\n", - "Visualize the raw data to identify features and appropriate fitting regions." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "6", - "metadata": {}, - "outputs": [], - "source": [ - "file.describe()" - ] - }, - { - "cell_type": "markdown", - "id": "7", - "metadata": {}, - "source": [ - "## 3. Define Fitting Region\n", - "\n", - "Set energy and time limits, and extract the baseline (pre-pump) spectrum." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8", - "metadata": {}, - "outputs": [], - "source": [ - "file.set_fit_limits(\n", - " energy_limits=[95.5, 101.5],\n", - " time_limits=[-50, 300],\n", - ")\n", - "\n", - "# Average pre-pump spectra as the baseline\n", - "file.define_baseline(\n", - " time_start=-50,\n", - " time_stop=-10,\n", - " time_type='abs',\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "9", - "metadata": {}, - "source": [ - "## 4. Fit Baseline Spectrum\n", - "\n", - "### 4a. Standard baseline (no profiles)\n", - "\n", - "First we try a conventional GLP fit without depth profiles.\n", - "This gives **effective** (depth-averaged) parameters and serves as a comparison." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "10", - "metadata": {}, - "outputs": [], - "source": [ - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='base',\n", - ")\n", - "\n", - "file.describe_model(model_info='base', detail=0)\n", - "#file.model_active.visualize() # visualize the model as a graph" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "11", - "metadata": {}, - "outputs": [], - "source": [ - "file.fit_baseline(model_name='base', stages=2)\n", - "\n", - "# The fitted A (~30) and x0 (~99.4 eV) are depth-averaged effective values,\n", - "# NOT the true surface amplitude (100) or surface binding energy (99.5 eV).\n", - "# Look at the residual: the asymmetric shape hints at depth structure." - ] - }, - { - "cell_type": "markdown", - "id": "12", - "metadata": {}, - "source": [ - "### 4b. Profile-aware baseline\n", - "\n", - "The residual above shows structure that a single depth-averaged peak cannot capture.\n", - "Now we add depth profiles so the fit can resolve the underlying physics:\n", - "\n", - "| Profile | Parameter | Function | Physical meaning |\n", - "|---|---|---|---|\n", - "| IMFP | `GLP_01_A` | `pExpDecay(z, A, tau)` | Surface sensitivity |\n", - "| Band bending | `GLP_01_x0` | `pLinear(z, m, b)` | Built-in electric field |\n", - "\n", - "The energy model parameter `A` is fixed to 0; the `pExpDecay` profile provides\n", - "the full depth-integrated amplitude. \n", - "`x0` is the **surface** binding energy; the `pLinear` profile adds the depth shift.\n", - "\n", - "See `models_profile.yaml` for the YAML definitions." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "13", - "metadata": {}, - "outputs": [], - "source": [ - "# Load the profile-aware baseline model (A=0 fixed)\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='profile_base',\n", - ")\n", - "\n", - "# Attach IMFP amplitude profile\n", - "file.add_par_profile(\n", - " target_model='profile_base',\n", - " target_parameter='GLP_01_A',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_A',\n", - ")\n", - "\n", - "# Attach band bending position profile\n", - "file.add_par_profile(\n", - " target_model='profile_base',\n", - " target_parameter='GLP_01_x0',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_x0',\n", - ")\n", - "\n", - "file.describe_model(model_info='profile_base', detail=0)\n", - "#file.model_active.visualize() # visualize the model as a graph" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "# Sanity check: inspect the GLP component and its depth profiles\n", - "comp = file.model_active.components[1] # GLP component\n", - "comp.describe(detail=1)\n", - "comp.plot(plot_every=3) # plot every 3rd depth trace\n", - "comp.plot(plot_traces=False) # depth-averaged spectrum" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "file.fit_baseline(model_name='profile_base', stages=2)\n", - "\n", - "# Now we recover physically meaningful parameters:\n", - "# pExpDecay_01_tau ~ 2.0 nm (IMFP)\n", - "# pLinear_01_m ~ -0.5 eV/nm (equilibrium band bending)\n", - "# GLP_01_x0 ~ 99.5 eV (surface binding energy)" - ] - }, - { - "cell_type": "markdown", - "id": "16", - "metadata": {}, - "source": [ - "## 5. Slice-by-Slice Fitting\n", - "\n", - "Fit each time slice independently with profiles attached.\n", - "This reveals how the surface binding energy `x0` evolves over time\n", - "and helps identify which parameters need explicit time-dependence." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "17", - "metadata": {}, - "outputs": [], - "source": [ - "# Load SbS model (same structure as 2D, but no time dynamics)\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='SbS',\n", - ")\n", - "\n", - "# Attach the same profiles\n", - "file.add_par_profile(\n", - " target_model='SbS',\n", - " target_parameter='GLP_01_A',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_A',\n", - ")\n", - "file.add_par_profile(\n", - " target_model='SbS',\n", - " target_parameter='GLP_01_x0',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_x0',\n", - ")\n", - "\n", - "file.describe_model('SbS', detail=0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "18", - "metadata": {}, - "outputs": [], - "source": [ - "file.fit_slice_by_slice(\n", - " model_name='SbS',\n", - " stages=1,\n", - " try_ci=0,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "19", - "metadata": {}, - "source": [ - "## 6. Global 2D Fitting\n", - "\n", - "The band bending gradient `pLinear_01_m` is itself time-dependent:\n", - "after laser excitation it collapses and recovers exponentially.\n", - "\n", - "We attach a `Dynamics` model to the **profile model's parameter** `pLinear_01_m`\n", - "(not to a parameter of the energy model). This enables *spectral diffusion*:\n", - "the depth profile shape changes at every time step.\n", - "\n", - "```\n", - "energy model profile model dynamics model\n", - "GLP_01_x0 ---p_vary--> pLinear_01_m ---t_vary--> BandBendingRecovery\n", - " (eV/nm) (gaussCONV + expFun)\n", - "```\n", - "\n", - "We use the high-level API:\n", - "1. `add_par_profile` attaches the profile (its parameters become searchable).\n", - "2. `add_time_dependence` finds `GLP_01_x0_pLinear_01_m` inside the attached\n", - " profile and adds the dynamics; `model.dim` is promoted to 2 automatically.\n", - "\n", - "See `models_time.yaml` for the dynamics YAML definition." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "20", - "metadata": {}, - "outputs": [], - "source": [ - "# Load 2D energy model\n", - "file.load_model(\n", - " model_yaml='models_energy.yaml',\n", - " model_info='2D',\n", - ")\n", - "\n", - "# Attach IMFP profile (static)\n", - "file.add_par_profile(\n", - " target_model='2D',\n", - " target_parameter='GLP_01_A',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_A',\n", - ")\n", - "\n", - "# Attach band bending profile (its gradient will be time-dependent)\n", - "file.add_par_profile(\n", - " target_model='2D',\n", - " target_parameter='GLP_01_x0',\n", - " profile_yaml='models_profile.yaml',\n", - " profile_model='GLP_01_x0',\n", - ")\n", - "\n", - "# Add time dependence to the profile's gradient parameter\n", - "file.add_time_dependence(\n", - " target_model='2D',\n", - " target_parameter='GLP_01_x0_pLinear_01_m',\n", - " dynamics_yaml='models_time.yaml',\n", - " dynamics_model='BandBendingRecovery',\n", - ")\n", - "\n", - "file.describe_model(model_info='2D', detail=0)\n", - "#file.model_active.visualize() # visualize the model as a graph" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "21", - "metadata": {}, - "outputs": [], - "source": [ - "mc_settings = MC(\n", - " use_mc=0, # Set to 1 for Monte Carlo uncertainty estimation\n", - " steps=5000,\n", - " nwalkers=20,\n", - " thin=1,\n", - ")\n", - "\n", - "file.fit_2d(\n", - " model_name='2D',\n", - " stages=2,\n", - " try_ci=0,\n", - " mc_settings=mc_settings,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "22", - "metadata": {}, - "source": [ - "## Tips for Profile Fitting\n", - "\n", - "**Profile basics:**\n", - "- Set `aux_axis` once in `File(...)`; it propagates to all loaded models.\n", - "- Profile model name in YAML must match the target energy model parameter\n", - " exactly (e.g. `GLP_01_A`).\n", - "- Use `file.add_par_profile(target_model, target_parameter, profile_yaml, profile_model)` for profiles\n", - " (analogous to `file.add_time_dependence`).\n", - "\n", - "**Parameter naming:**\n", - "- Profile lmfit parameters are prefixed with the profile model name:\n", - " `__`, e.g. `GLP_01_A_pExpDecay_01_A`.\n", - "\n", - "**Base parameter and profile:**\n", - "- Total value at aux point *i*: `base_value + p_model.value_1d[i]`.\n", - "- For IMFP amplitude: set `A = 0` (fixed); `pExpDecay` provides the full amplitude.\n", - "- For band bending: set `x0` to the surface value; `pLinear` adds the depth shift.\n", - "\n", - "**Time-dependent profiles:**\n", - "1. Call `add_par_profile(...)` first to make profile parameters searchable.\n", - "2. Call `add_time_dependence(..., target_parameter=)` — it searches\n", - " the energy model first, then attached profiles. `model.dim` is auto-promoted.\n", - "\n", - "**Multiple profiles on one component:**\n", - "- Multiple parameters can each have their own profile sharing the same `aux_axis`.\n", - "- They are evaluated jointly at each aux point (correlated variation).\n", - "\n", - "**Profile functions (`fcts_profile`):**\n", - "- `pExpDecay(x, A, tau)` — IMFP weighting, Beer-Lambert\n", - "- `pLinear(x, m, b)` — band bending, linear gradients\n", - "- `pGauss(x, A, x0, SD)` — Gaussian broadening, fluence averaging\n", - "\n", - "**Next steps:**\n", - "- Combine with `02_dependent_parameters` (spin-orbit split peak with profiles).\n", - "- For fluence-averaging: use `pGauss` profile on A with `aux_axis = fluence_values`." - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": ".venv (3.12.3)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.3" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/fitting_workflows/04_par_profiles/models_energy.yaml b/examples/fitting_workflows/04_par_profiles/models_energy.yaml deleted file mode 100644 index 3100c16..0000000 --- a/examples/fitting_workflows/04_par_profiles/models_energy.yaml +++ /dev/null @@ -1,67 +0,0 @@ -# Energy model for the par_profiles example -# Physical scenario: semiconductor XPS core level (e.g. Si 2p) with -# - IMFP depth-weighted amplitude (GLP_01_A → pExpDecay profile) -# - Band bending: core level position shifts linearly with depth (GLP_01_x0 → pLinear profile) -# - Time-resolved: band bending collapses after laser excitation and recovers -# -# Naming convention: -# base — standard fit, all parameters free (pedagogical: no profiles) -# profile_base — profile-aware baseline fit; A=0 (profile provides amplitude) -# SbS — profile-aware Slice-by-Slice; same as 2D but without time dynamics -# 2D — profile-aware global 2D fit; band bending is also time-dependent - -# ---------------------------------------------------------------------------- -# Standard baseline model (no depth profiles) -# Fits the depth-averaged spectrum; parameters are effective / depth-averaged. -# Used here for comparison — shows what we can extract WITHOUT physical profiles. -# ---------------------------------------------------------------------------- -base: - Offset: - y0: [0.5, True, 0, 3.0] - GLP: - A: [10, True, 5, 100] # effective (depth-averaged) amplitude - x0: [99.5, True, 97, 102] # effective (depth-averaged) peak position - F: [1.2, True, 0.5, 5.0] # FWHM (eV) - m: [0.3, True, 0, 1] # Lorentzian fraction - -# ---------------------------------------------------------------------------- -# Profile-aware baseline model -# A = 0 (fixed): IMFP pExpDecay profile provides the full depth-integrated amplitude. -# x0 = surface value (free): band bending pLinear profile adds the depth-dependent shift. -# Used as the reference for the 2D profile fit. -# ---------------------------------------------------------------------------- -profile_base: - Offset: - y0: [0.5, True, 0, 3.0] - GLP: - A: [0, False] # fixed; IMFP profile handles amplitude entirely - x0: [99.5, True, 97, 102] # surface binding energy (free) - F: [1.2, True, 0.5, 3.0] - m: [0.3, True, 0, 1] - -# ---------------------------------------------------------------------------- -# Profile-aware Slice-by-Slice model -# Same parameter structure as 2D; time-dependence is NOT added (SbS fits each -# time slice independently). Profiles are attached at runtime. -# ---------------------------------------------------------------------------- -SbS: - Offset: - y0: [0.5, False, 0, 3.0] # pinned from profile_base - GLP: - A: [0, False] # fixed; IMFP profile handles amplitude - x0: [99.5, True, 97, 102] # surface binding energy (free) - F: [1.2, False, 0.5, 3.0] # pinned from profile_base - m: [0.3, False, 0, 1] # pinned from profile_base - -# ---------------------------------------------------------------------------- -# Profile-aware 2D model (band bending + IMFP depth profiles + time dynamics) -# Pinned parameters (vary=False) inherit values from the profile_base fit. -# ---------------------------------------------------------------------------- -2D: - Offset: - y0: [0.5, False, 0, 3.0] # pinned from profile_base - GLP: - A: [0, False] # fixed; IMFP profile handles amplitude - x0: [99.5, True, 97, 102] # surface binding energy (free) - F: [1.2, False, 0.5, 3.0] # pinned from profile_base - m: [0.3, False, 0, 1] # pinned from profile_base diff --git a/examples/fitting_workflows/04_par_profiles/models_profile.yaml b/examples/fitting_workflows/04_par_profiles/models_profile.yaml deleted file mode 100644 index 94ad742..0000000 --- a/examples/fitting_workflows/04_par_profiles/models_profile.yaml +++ /dev/null @@ -1,43 +0,0 @@ -# Profile models: depth-dependent variation of XPS spectral parameters -# (available functions: src/trspecfit/functions/profile.py) -# -# Profile naming convention: -# - Each top-level key is the profile model name, which must match the energy -# model parameter name it describes (e.g. GLP_01_A for amplitude). -# - Components are named and numbered like energy/time components. -# - Resulting lmfit parameter names: -# __ -# e.g. GLP_01_A_pExpDecay_01_A, GLP_01_x0_pLinear_01_m -# -# Load with: -# file.add_par_profile("2D", "GLP_01_A", "models_profile.yaml", ["GLP_01_A"]) -# file.add_par_profile("2D", "GLP_01_x0", "models_profile.yaml", ["GLP_01_x0"]) - -# ---------------------------------------------------------------------------- -# IMFP-weighted amplitude profile (applied to GLP_01_A) -# Physical meaning: the XPS signal from layer at depth z contributes with -# weight exp(-z / tau_imfp), where tau_imfp is the inelastic mean free path. -# A(z) = GLP_01_A_pExpDecay_01_A * exp(-z / GLP_01_A_pExpDecay_01_tau) -# ---------------------------------------------------------------------------- -GLP_01_A: - pExpDecay: - A: [200, True, 10, 1000] # surface spectral weight - tau: [2.0, True, 0.5, 10.0] # IMFP (nm); start near expected value - -# ---------------------------------------------------------------------------- -# Band bending depth profile (applied to GLP_01_x0) -# Physical meaning: the core level binding energy shifts with depth due to the -# built-in electric field at the semiconductor surface. The linear dependence -# is an approximation; the magnitude is exaggerated here to clearly illustrate -# the effect in the data. -# x0(z) = x0_surface + GLP_01_x0_pLinear_01_m * z + GLP_01_x0_pLinear_01_b -# pLinear_01_m < 0 -> higher BE near surface (upward band bending for n-type) -# pLinear_01_b = 0 -> profile is a pure shift relative to the surface value -# -# GLP_01_x0_pLinear_01_m is made time-dependent in the 2D model -# (BandBendingRecovery in models_time.yaml). -# ---------------------------------------------------------------------------- -GLP_01_x0: - pLinear: - m: [-0.5, True, -2, 2] # band bending gradient (eV/nm) - b: [0.0, False, -1.0, 1.0] # intercept offset (fixed at 0) diff --git a/examples/fitting_workflows/04_par_profiles/models_time.yaml b/examples/fitting_workflows/04_par_profiles/models_time.yaml deleted file mode 100644 index 3e8897b..0000000 --- a/examples/fitting_workflows/04_par_profiles/models_time.yaml +++ /dev/null @@ -1,37 +0,0 @@ -# Time-dynamics models for the par_profiles example -# Applied to profile model parameters — not directly to energy model parameters. -# -# Usage (high-level API): attach the profile first, then add dynamics to the -# profile parameter. target_parameter must match the lmfit name of the profile -# parameter to be made time-dependent: -# -# file.add_par_profile("2D", "GLP_01_x0", "models_profile.yaml", ["GLP_01_x0"]) -# file.add_time_dependence("2D", "GLP_01_x0_pLinear_01_m", -# "models_time.yaml", ["BandBendingRecovery"]) -# -# This is the key difference from standard time dynamics: the Dynamics model is -# attached to a parameter of the Profile model, not a parameter of the energy model. -# The energy model's GLP_01_x0 stays with p_vary=True (profile); the profile's -# GLP_01_x0_pLinear_01_m gains t_vary=True (dynamics). -# -# At each time step, Component.value() re-evaluates the profile with the -# updated GLP_01_x0_pLinear_01_m value → the band bending gradient evolves in time. - -# ---------------------------------------------------------------------------- -# Band bending recovery after laser excitation (applied to GLP_01_x0_pLinear_01_m) -# Physical interpretation: photoexcitation generates a surface photovoltage that -# partially collapses the equilibrium band bending. The band bending gradient -# GLP_01_x0_pLinear_01_m recovers exponentially toward its equilibrium value. -# -# total m(t) = equilibrium_m + A_collapse * IRF(t) * exp(-t / tau) -# A_collapse > 0 → collapse of downward band bending (less negative m) -# tau → band bending recovery (photovoltage lifetime) -# ---------------------------------------------------------------------------- -BandBendingRecovery: - gaussCONV: - SD: [10, True, 1, 100] # IRF width (ps); Gaussian instrument response - expFun: - A: [0.02, True, 0, 0.1] # amplitude of transient band bending collapse (eV/nm) - tau: [100, True, 10, 500] # band bending recovery time constant (ps) - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] diff --git a/examples/fitting_workflows/04_par_profiles/project.yaml b/examples/fitting_workflows/04_par_profiles/project.yaml deleted file mode 100644 index dbe3db9..0000000 --- a/examples/fitting_workflows/04_par_profiles/project.yaml +++ /dev/null @@ -1,20 +0,0 @@ -# Project configuration for the par_profiles example (time-resolved XPS depth profiling) - -# Display settings (general verbosity) -show_output: 1 # 0: silent/API mode, 1: interactive/notebook mode - -# Axis labels -e_label: 'Binding energy (eV)' # x -> energy -t_label: 'Time (ps)' # y -> time -z_label: 'Intensity (arb. units)' # z -> intensity - -# Plot settings -x_dir: 'rev' # rev(erse): XPS convention plots high BE on the left -x_type: 'lin' -y_dir: 'def' -y_type: 'lin' -z_colormap: 'YlOrRd' -z_type: 'lin' -dpi_plt: 100 -dpi_save: 300 -res_mult: 5 diff --git a/examples/fitting_workflows/04_parameter_profiles/data/aux_axis.csv b/examples/fitting_workflows/04_parameter_profiles/data/aux_axis.csv new file mode 100644 index 0000000..b6a9c80 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/aux_axis.csv @@ -0,0 +1,50 @@ +0.000000e+00 +2.000000e-01 +4.000000e-01 +6.000000e-01 +8.000000e-01 +1.000000e+00 +1.200000e+00 +1.400000e+00 +1.600000e+00 +1.800000e+00 +2.000000e+00 +2.200000e+00 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diff --git a/examples/fitting_workflows/04_parameter_profiles/data/energy.csv b/examples/fitting_workflows/04_parameter_profiles/data/energy.csv new file mode 100644 index 0000000..ca4e57b --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/energy.csv @@ -0,0 +1,280 @@ +9.500000e+01 +9.502500e+01 +9.505000e+01 +9.507500e+01 +9.510000e+01 +9.512500e+01 +9.515000e+01 +9.517500e+01 +9.520000e+01 +9.522500e+01 +9.525000e+01 +9.527500e+01 +9.530000e+01 +9.532500e+01 +9.535000e+01 +9.537500e+01 +9.540000e+01 +9.542500e+01 +9.545000e+01 +9.547500e+01 +9.550000e+01 +9.552500e+01 +9.555000e+01 +9.557500e+01 +9.560000e+01 +9.562500e+01 +9.565000e+01 +9.567500e+01 +9.570000e+01 +9.572500e+01 +9.575000e+01 +9.577500e+01 +9.580000e+01 +9.582500e+01 +9.585000e+01 +9.587500e+01 +9.590000e+01 +9.592500e+01 +9.595000e+01 +9.597500e+01 +9.600000e+01 +9.602500e+01 +9.605000e+01 +9.607500e+01 +9.610000e+01 +9.612500e+01 +9.615000e+01 +9.617500e+01 +9.620000e+01 +9.622500e+01 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\n", + "The data mimics time-resolved XPS of a semiconductor core level: a single `GLP`\n", + "peak on a flat background, measured as a *depth average*. XPS is surface\n", + "sensitive, so each depth layer contributes with an exponential IMFP weight,\n", + "and band bending shifts the peak position linearly with depth. After\n", + "photoexcitation at t = 0, a surface photovoltage collapses the band bending to\n", + "flat-band condition; it recovers exponentially over ~100 ps.\n", + "\n", + "**Ground truth model**\n", + "- `Offset` + `GLP` peak — see `models_energy_truth.yaml`\n", + "- Depth profiles (`models_profile_truth.yaml`): IMFP weighting on `GLP_01_A`\n", + " (`pExpDecay`), band bending shift on `GLP_01_x0` (`pLinear`)\n", + "- Time dependence on the band bending gradient `GLP_01_x0_pLinear_01_m`:\n", + " `BandBendingRecovery` — see `models_time_truth.yaml`\n", + "\n", + "Re-run this notebook to regenerate the data in place." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Define the Ground Truth Model\n", + "\n", + "Build the truth model on the same axes the example fits over. The\n", + "`*_truth.yaml` files hold the ground truth parameters. The two profiles attach\n", + "to the `GLP` parameters; the dynamics attaches to the *profile's* gradient\n", + "parameter, so the depth profile re-shapes at every time step (spectral\n", + "diffusion)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "project = trspecfit.Project(path=Path.cwd(), config_file=None)\n", + "\n", + "# Save the axes first and reload them, so the simulation runs on bit-identical\n", + "# axes to what ../example.ipynb later loads (CSV rounding would otherwise\n", + "# introduce tiny axis differences between generation and fitting).\n", + "data_fmt = '%.6e'\n", + "np.savetxt('energy.csv', np.arange(95, 102, 0.025), fmt=data_fmt) # 280 points (eV)\n", + "np.savetxt('time.csv', np.arange(-50, 300, 2), fmt=data_fmt) # 175 points (ps)\n", + "np.savetxt('aux_axis.csv', np.arange(0, 10, 0.2), fmt=data_fmt) # 50 points (nm)\n", + "energy = np.loadtxt('energy.csv')\n", + "time = np.loadtxt('time.csv')\n", + "depth = np.loadtxt('aux_axis.csv')\n", + "\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " energy=energy,\n", + " time=time,\n", + " aux_axis=depth,\n", + ")\n", + "\n", + "# Load the ground truth energy model, attach the two depth profiles, and make\n", + "# the band bending gradient time-dependent.\n", + "file.load_model(model_yaml='models_energy_truth.yaml', model_info='truth')\n", + "file.add_par_profile(\n", + " target_model='truth',\n", + " target_parameter='GLP_01_A',\n", + " profile_yaml='models_profile_truth.yaml',\n", + " profile_model='IMFP',\n", + ")\n", + "file.add_par_profile(\n", + " target_model='truth',\n", + " target_parameter='GLP_01_x0',\n", + " profile_yaml='models_profile_truth.yaml',\n", + " profile_model='BandBending',\n", + ")\n", + "file.add_time_dependence(\n", + " target_model='truth',\n", + " target_parameter='GLP_01_x0_pLinear_01_m',\n", + " dynamics_yaml='models_time_truth.yaml',\n", + " dynamics_model='BandBendingRecovery',\n", + ")\n", + "\n", + "file.describe_model()" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "## 2. Simulate and Save\n", + "\n", + "Photon-counting detection draws each pixel from a Poisson distribution, so the\n", + "noise is signal-dependent (shot noise) — the realistic regime for counting\n", + "detectors. Lower `counts_per_delay` ⇒ noisier data." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "sim = trspecfit.Simulator(\n", + " model=file.model_active,\n", + " detection='photon_counting',\n", + " counts_per_delay=20000,\n", + " seed=42,\n", + ")\n", + "clean, noisy, noise = sim.simulate_2d()\n", + "\n", + "# Save noisy data (data is [time, energy], matching File's expectation).\n", + "# The axes were already saved (and reloaded) above.\n", + "np.savetxt('data.csv', noisy, delimiter=',', fmt=data_fmt)\n", + "\n", + "snr = clean.max() / np.std(noise)\n", + "print(f'data.csv | shape {noisy.shape} | peak SNR ~ {snr:.1f}')" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## 3. Quick Visual Check\n", + "\n", + "In the 2D map, look at t = 0: the peak jumps toward lower binding energy,\n", + "grows, and sharpens — at flat-band condition all depth layers line up at the\n", + "surface binding energy — then relaxes back over ~100 ps. The 1D slices compare\n", + "the equilibrium line shape (broadened and skewed by band bending) with the\n", + "near-flat-band one." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "fig, axes = plt.subplots(1, 2, figsize=(10, 4))\n", + "\n", + "im = axes[0].pcolormesh(energy, time, noisy, shading='auto')\n", + "axes[0].set_xlabel('Binding energy (eV)')\n", + "axes[0].set_ylabel('Time (ps)')\n", + "axes[0].set_title('Simulated 2D data')\n", + "axes[0].invert_xaxis() # XPS convention: high binding energy on the left\n", + "plt.colorbar(im, ax=axes[0])\n", + "\n", + "t_ind = np.abs(time - 10).argmin()\n", + "axes[1].plot(energy, noisy[t_ind], lw=0.8, label='noisy (t = 10 ps)')\n", + "axes[1].plot(energy, clean[t_ind], lw=2.0, label='clean (t = 10 ps)')\n", + "axes[1].plot(energy, clean[:10].mean(axis=0), lw=2.0, ls='--',\n", + " label='clean (equilibrium)')\n", + "axes[1].set_xlabel('Binding energy (eV)')\n", + "axes[1].set_ylabel('Intensity')\n", + "axes[1].set_title('Near-flat-band vs equilibrium line shape')\n", + "axes[1].invert_xaxis()\n", + "axes[1].legend()\n", + "\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Ground Truth Parameters\n", + "\n", + "| Parameter | Value | Description |\n", + "|-----------|-------|-------------|\n", + "| `Offset y0` | 0.5 | Flat background |\n", + "| `GLP A` | 0 (fixed) | Amplitude comes entirely from the IMFP profile |\n", + "| `GLP x0` | 99.5 eV | Surface binding energy |\n", + "| `GLP F` | 1.2 eV | Peak FWHM |\n", + "| `GLP m` | 0.3 | Gaussian/Lorentzian mixing |\n", + "| `pExpDecay A` | 100 | Surface spectral weight (IMFP profile) |\n", + "| `pExpDecay tau` | 2.0 nm | IMFP — fixed in the fits, known from tables |\n", + "| `pLinear m` | −0.5 eV/nm | Equilibrium band bending gradient |\n", + "| `pLinear b` | 0 | Profile is a pure shift relative to `x0` |\n", + "| `gaussCONV SD` | 10 ps | IRF width |\n", + "| `expFun A` | +0.5 eV/nm | Photovoltage collapse (flat-band at t = 0) |\n", + "| `expFun tau` | 100 ps | Band bending recovery time constant |" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/04_parameter_profiles/data/models_energy_truth.yaml b/examples/fitting_workflows/04_parameter_profiles/data/models_energy_truth.yaml new file mode 100644 index 0000000..aa5fe04 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/models_energy_truth.yaml @@ -0,0 +1,15 @@ +# ground truth energy model for data generation +# (same structure as the profile-aware fit models in ../models_energy.yaml) + +# Single core-level peak on a flat background. A is 0 because the IMFP depth +# profile (data/models_profile_truth.yaml) provides the full amplitude; +# x0 is the *surface* binding energy — the band bending profile adds the +# depth-dependent shift. +truth: + Offset: + y0: [0.5, True] + GLP: + A: [0, False] + x0: [99.5, True] + F: [1.2, True] + m: [0.3, True] diff --git a/examples/fitting_workflows/04_parameter_profiles/data/models_profile_truth.yaml b/examples/fitting_workflows/04_parameter_profiles/data/models_profile_truth.yaml new file mode 100644 index 0000000..32b1156 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/models_profile_truth.yaml @@ -0,0 +1,19 @@ +# ground truth profile models for data generation +# Both profiles are evaluated over the depth axis (data/aux_axis.csv, nm) +# and the spectra are averaged uniformly over that axis. + +# IMFP weighting, attached to GLP_01_A: +# signal from depth z contributes with weight A * exp(-z / tau), +# where tau is the inelastic mean free path (IMFP). +IMFP: + pExpDecay: + A: [100, True] + tau: [2.0, True] + +# Band bending, attached to GLP_01_x0: +# the core level shifts linearly with depth, x0(z) = x0_surface + m * z. +# m < 0: higher binding energy at the surface (upward band bending). +BandBending: + pLinear: + m: [-0.5, True] + b: [0, False] diff --git a/examples/fitting_workflows/04_parameter_profiles/data/models_time_truth.yaml b/examples/fitting_workflows/04_parameter_profiles/data/models_time_truth.yaml new file mode 100644 index 0000000..0af788e --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/models_time_truth.yaml @@ -0,0 +1,17 @@ +# ground truth time model for data generation +# Attached to the band bending gradient GLP_01_x0_pLinear_01_m — a parameter +# of the *profile* model, not of the energy model (spectral diffusion). + +# Photoexcitation creates a surface photovoltage that collapses the +# equilibrium band bending (m jumps by +A, i.e. less negative), then recovers +# exponentially with time constant tau. The step is blurred by a Gaussian IRF. +# A = 0.5 exactly cancels the equilibrium gradient m = -0.5 at t = 0: +# the bands are driven all the way to flat-band condition (SPV saturation). +BandBendingRecovery: + gaussCONV: + SD: [10, True] + expFun: + A: [0.5, True] + tau: [100, True] + t0: [0, True] + y0: [0, True] diff --git a/examples/fitting_workflows/04_parameter_profiles/data/time.csv b/examples/fitting_workflows/04_parameter_profiles/data/time.csv new file mode 100644 index 0000000..3d4a57a --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/data/time.csv @@ -0,0 +1,175 @@ +-5.000000e+01 +-4.800000e+01 +-4.600000e+01 +-4.400000e+01 +-4.200000e+01 +-4.000000e+01 +-3.800000e+01 +-3.600000e+01 +-3.400000e+01 +-3.200000e+01 +-3.000000e+01 +-2.800000e+01 +-2.600000e+01 +-2.400000e+01 +-2.200000e+01 +-2.000000e+01 +-1.800000e+01 +-1.600000e+01 +-1.400000e+01 +-1.200000e+01 +-1.000000e+01 +-8.000000e+00 +-6.000000e+00 +-4.000000e+00 +-2.000000e+00 +0.000000e+00 +2.000000e+00 +4.000000e+00 +6.000000e+00 +8.000000e+00 +1.000000e+01 +1.200000e+01 +1.400000e+01 +1.600000e+01 +1.800000e+01 +2.000000e+01 +2.200000e+01 +2.400000e+01 +2.600000e+01 +2.800000e+01 +3.000000e+01 +3.200000e+01 +3.400000e+01 +3.600000e+01 +3.800000e+01 +4.000000e+01 +4.200000e+01 +4.400000e+01 +4.600000e+01 +4.800000e+01 +5.000000e+01 +5.200000e+01 +5.400000e+01 +5.600000e+01 +5.800000e+01 +6.000000e+01 +6.200000e+01 +6.400000e+01 +6.600000e+01 +6.800000e+01 +7.000000e+01 +7.200000e+01 +7.400000e+01 +7.600000e+01 +7.800000e+01 +8.000000e+01 +8.200000e+01 +8.400000e+01 +8.600000e+01 +8.800000e+01 +9.000000e+01 +9.200000e+01 +9.400000e+01 +9.600000e+01 +9.800000e+01 +1.000000e+02 +1.020000e+02 +1.040000e+02 +1.060000e+02 +1.080000e+02 +1.100000e+02 +1.120000e+02 +1.140000e+02 +1.160000e+02 +1.180000e+02 +1.200000e+02 +1.220000e+02 +1.240000e+02 +1.260000e+02 +1.280000e+02 +1.300000e+02 +1.320000e+02 +1.340000e+02 +1.360000e+02 +1.380000e+02 +1.400000e+02 +1.420000e+02 +1.440000e+02 +1.460000e+02 +1.480000e+02 +1.500000e+02 +1.520000e+02 +1.540000e+02 +1.560000e+02 +1.580000e+02 +1.600000e+02 +1.620000e+02 +1.640000e+02 +1.660000e+02 +1.680000e+02 +1.700000e+02 +1.720000e+02 +1.740000e+02 +1.760000e+02 +1.780000e+02 +1.800000e+02 +1.820000e+02 +1.840000e+02 +1.860000e+02 +1.880000e+02 +1.900000e+02 +1.920000e+02 +1.940000e+02 +1.960000e+02 +1.980000e+02 +2.000000e+02 +2.020000e+02 +2.040000e+02 +2.060000e+02 +2.080000e+02 +2.100000e+02 +2.120000e+02 +2.140000e+02 +2.160000e+02 +2.180000e+02 +2.200000e+02 +2.220000e+02 +2.240000e+02 +2.260000e+02 +2.280000e+02 +2.300000e+02 +2.320000e+02 +2.340000e+02 +2.360000e+02 +2.380000e+02 +2.400000e+02 +2.420000e+02 +2.440000e+02 +2.460000e+02 +2.480000e+02 +2.500000e+02 +2.520000e+02 +2.540000e+02 +2.560000e+02 +2.580000e+02 +2.600000e+02 +2.620000e+02 +2.640000e+02 +2.660000e+02 +2.680000e+02 +2.700000e+02 +2.720000e+02 +2.740000e+02 +2.760000e+02 +2.780000e+02 +2.800000e+02 +2.820000e+02 +2.840000e+02 +2.860000e+02 +2.880000e+02 +2.900000e+02 +2.920000e+02 +2.940000e+02 +2.960000e+02 +2.980000e+02 diff --git a/examples/fitting_workflows/04_parameter_profiles/example.ipynb b/examples/fitting_workflows/04_parameter_profiles/example.ipynb new file mode 100644 index 0000000..718dc64 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/example.ipynb @@ -0,0 +1,482 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Parameter Profiles: Depth-Dependent Parameters\n", + "\n", + "This notebook shows how to let a model parameter vary along an **auxiliary physical axis** using a *parameter profile*. The example is time-resolved XPS of a semiconductor core level: XPS is surface-sensitive but not surface-*exclusive*, so the measured spectrum is a depth average — and two of the peak parameters depend on depth:\n", + "\n", + "1. **Amplitude** (`GLP_01_A`): signal from depth *z* is weighted by `exp(-z / tau)`, where `tau` is the inelastic mean free path (IMFP).\n", + "2. **Position** (`GLP_01_x0`): band bending shifts the binding energy linearly with depth, `x0(z) = x0 + m·z`.\n", + "\n", + "The two ideas that drive everything here:\n", + "\n", + "1. **A profile makes one parameter a function of `aux_axis`.** `file.add_par_profile(...)` attaches a profile model (from `models_profile.yaml`) to a parameter; the component is then evaluated at every `aux_axis` point and the spectra are averaged — the model of a depth-integrated measurement. The profile's parameters become regular fit parameters.\n", + "2. **Profile parameters can themselves be time-dependent.** `add_time_dependence` also searches attached profiles, so the band bending gradient `m` can carry the dynamics: photoexcitation at t = 0 collapses the band bending to flat-band condition and it recovers over ~100 ps. The depth profile then re-shapes at every time step (*spectral diffusion*) — the peak doesn't just shift, its shape changes.\n", + "\n", + "Workflow:\n", + "1. **Select the data**: load (including the depth axis), inspect, set fit limits.\n", + "2. **Fit the baseline twice**: a standard fit (effective, depth-averaged values) vs. a profile-aware fit (physical, surface values) — same data, different physics.\n", + "3. **Slice-by-slice fitting** (`SbS`): track the band bending gradient through time, model-free.\n", + "4. **Profile-aware 2D fit** (`2D`): one global fit with the gradient's time dependence.\n", + "5. **Inspect the results**: compare to the known truth (`data/models_*_truth.yaml`)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Load and Inspect Data\n", + "\n", + "### 1.1 Load Data\n", + "\n", + "Load simulated time- and energy-resolved XPS data from CSV files. The data is synthetic, generated by [`data/generate_data.ipynb`](data/generate_data.ipynb) which can be re-run to regenerate or change the data.\n", + "

\n", + "The new ingredient compared to [`01_basic_fitting`](../01_basic_fitting/example.ipynb) is **`aux_axis`** — here the depth grid (nm) that profiles are evaluated on. It is *not* an axis of the `data` array (which stays `[time, energy]`); it is the integration grid for the depth average, set once on the `File` and inherited by every model loaded into it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "# Create project\n", + "project = trspecfit.Project(path=Path.cwd())\n", + "\n", + "# Directory containing data files\n", + "data_folder = 'data'\n", + "\n", + "# Add file to project (aux_axis: depth grid for the parameter profiles)\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " path=data_folder,\n", + " data=np.loadtxt(project.path / data_folder / 'data.csv', delimiter=','),\n", + " energy=np.loadtxt(project.path / data_folder / 'energy.csv'),\n", + " time=np.loadtxt(project.path / data_folder / 'time.csv'),\n", + " aux_axis=np.loadtxt(project.path / data_folder / 'aux_axis.csv'),\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "### 1.2 Inspect Data\n", + "\n", + "A single core-level peak (`GLP`) on a flat background (`Offset`). At t = 0 the peak jumps toward lower binding energy, grows, and *sharpens*, then relaxes back over ~100 ps.\n", + "

\n", + "The growth and sharpening are the giveaway that this is more than a peak shift: at flat-band condition all depth layers line up at the same energy, so the depth average becomes taller and narrower. A time-dependent peak position alone (as in `01_basic_fitting`) could never reproduce that — the *shape* of the spectrum changes." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "# Visualize full dataset\n", + "file.describe()" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "### 1.3 Define Fitting Region\n", + "\n", + "Set energy and time limits for the fits. They appear as black, dotted lines in the plot." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "# Set fitting limits (absolute values)\n", + "file.set_fit_limits(\n", + " energy_limits=[95.5, 101.5], # Binding energy range (eV)\n", + " time_limits=[-50, 298] # Time range (ps)\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## 2. Fit Baseline / Ground State Spectrum\n", + "\n", + "### 2.1 Define Baseline Spectrum\n", + "\n", + "Extract the ground-state spectrum by averaging pre-excitation time slices. The Gaussian IRF (width ~10 ps) is non-causal — it bleeds the onset slightly *before* t = 0 — so stop the baseline at −30 ps, about 3 IRF widths." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "# Define baseline using absolute time values\n", + "file.define_baseline(\n", + " time_start=-50,\n", + " time_stop=-30,\n", + " time_type='abs' # Use absolute time values (or 'ind' for indices)\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "### 2.2 Standard Fit — What a Depth-Blind Model Sees\n", + "\n", + "First fit the baseline with a plain `GLP` model (`base` in `models_energy.yaml`), no profiles. This converges happily — but every parameter is an *effective*, depth-averaged value: the amplitude bundles the IMFP weighting, the position sits below the surface binding energy (deeper, shifted layers pull it down), and the width absorbs the band bending broadening. None of them is a physical property of the sample. Keep these numbers in mind for the comparison in section 5." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "# Load standard baseline model (no profiles)\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='base'\n", + ")\n", + "\n", + "# Inspect model structure and parameters\n", + "file.describe_model(model_info='base', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "# Fit standard baseline model to data\n", + "file.fit_baseline(\n", + " model_name='base',\n", + " stages=2,\n", + " try_ci=0 # Confidence intervals: see 12_uncertainty_mcmc\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "### 2.3 Profile-Aware Fit — Recovering the Physics\n", + "\n", + "Now load the same line shape with two depth profiles attached (`profile_base`). `file.add_par_profile(...)` works like `add_time_dependence`: it loads a profile model from a YAML file and attaches it to one parameter.\n", + "\n", + "| Profile model | Target parameter | Function | Physical meaning |\n", + "|---|---|---|---|\n", + "| `IMFP` | `GLP_01_A` | `pExpDecay(z, A, tau)` | surface sensitivity |\n", + "| `BandBending` | `GLP_01_x0` | `pLinear(z, m, b)` | built-in electric field |\n", + "\n", + "A profile **adds** to its base parameter at every depth point. Here `A` is fixed to 0, so the IMFP profile provides the full amplitude; `x0` stays free as the *surface* binding energy, with the band bending shift `m·z` added on top. The profile's parameters become regular fit parameters, named with the target parameter as prefix, e.g. `GLP_01_x0_pLinear_01_m`.\n", + "

\n", + "One parameter stays deliberately fixed: the IMFP `tau`. Rescaling `(A, tau, m) → (c·A, tau/c, c·m)` leaves the depth-averaged spectrum essentially unchanged, so fitting the IMFP together with the gradient is degenerate. Standard XPS practice applies: take the IMFP from tables (e.g. TPP-2M) for the material and kinetic energy, and fix it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "# Load the profile-aware baseline model (GLP A = 0, fixed)\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='profile_base'\n", + ")\n", + "\n", + "# Attach the IMFP amplitude profile\n", + "file.add_par_profile(\n", + " target_model='profile_base',\n", + " target_parameter='GLP_01_A',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='IMFP'\n", + ")\n", + "\n", + "# Attach the band bending position profile\n", + "file.add_par_profile(\n", + " target_model='profile_base',\n", + " target_parameter='GLP_01_x0',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='BandBending'\n", + ")\n", + "\n", + "file.describe_model(model_info='profile_base', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "15", + "metadata": {}, + "outputs": [], + "source": [ + "# Visualize the profiled GLP component: one trace per depth point (deeper\n", + "# layers are weaker from the IMFP weight and shifted by the band bending),\n", + "# then the depth-averaged spectrum that is actually compared to the data.\n", + "c_GLP = file.model_active.components[1]\n", + "c_GLP.plot(plot_every=5) # plot every 5th depth trace\n", + "c_GLP.plot(plot_traces=False) # depth-averaged spectrum" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "# Fit profile-aware baseline model to data\n", + "file.fit_baseline(\n", + " model_name='profile_base',\n", + " stages=2,\n", + " try_ci=0 # Confidence intervals: see 12_uncertainty_mcmc\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "## 3. Slice-by-Slice Fitting\n", + "\n", + "Fit each time slice independently with exactly **one** free parameter: the band bending gradient `GLP_01_x0_pLinear_01_m`. The `SbS` energy model pins all line-shape parameters, and the `IMFPfixed` profile variant pins the IMFP amplitude — all pinned values are seeded from the `profile_base` fit results.\n", + "

\n", + "The result is the gradient-vs-time trace *without* assuming any functional form — look for the jump from −0.5 to ≈ 0 eV/nm at t = 0 (flat-band condition) and the exponential recovery, with the onset smoothed by the IRF. That trace is what motivates the dynamics model in section 4." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "# Load Slice-by-Slice model and attach the profiles\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='SbS'\n", + ")\n", + "\n", + "file.add_par_profile(\n", + " target_model='SbS',\n", + " target_parameter='GLP_01_A',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='IMFPfixed' # pinned variant: amplitude profile stays fixed\n", + ")\n", + "file.add_par_profile(\n", + " target_model='SbS',\n", + " target_parameter='GLP_01_x0',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='BandBending' # gradient m is the one free parameter\n", + ")\n", + "\n", + "file.describe_model(model_info='SbS', detail=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "# Perform Slice-by-Slice fit\n", + "file.fit_slice_by_slice(\n", + " model_name='SbS',\n", + " stages=1,\n", + " try_ci=0 # Minimizer needs >=2 varying parameters to determine confidence intervals\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "## 4. Profile-Aware Global 2D Fitting\n", + "\n", + "The missing piece is the gradient's time dependence:\n", + "\n", + "```python\n", + "file.add_time_dependence(..., target_parameter='GLP_01_x0_pLinear_01_m', ...)\n", + "```\n", + "\n", + "- **The target is a profile parameter.** `add_time_dependence` searches the energy model first and then every attached profile — so attach the profile *before* adding the time dependence. The model's `dim` is promoted to 2 automatically.\n", + "- **Spectral diffusion.** At every time step the depth profile is re-evaluated with the current gradient, so the whole depth-averaged line shape responds — reproducing the grow-and-sharpen transient from section 1.2.\n", + "- **What varies globally:** the surface position `x0`, the equilibrium gradient `m`, and the three dynamics parameters of `BandBendingRecovery` (`models_time.yaml`): IRF width `SD`, collapse amplitude `A`, recovery time `tau`. Line shape and IMFP amplitude stay pinned to the `profile_base` results." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "21", + "metadata": {}, + "outputs": [], + "source": [ + "# Load 2D model and attach the profiles\n", + "file.load_model(\n", + " model_yaml='models_energy.yaml',\n", + " model_info='2D'\n", + ")\n", + "\n", + "file.add_par_profile(\n", + " target_model='2D',\n", + " target_parameter='GLP_01_A',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='IMFPfixed' # pinned variant: amplitude profile stays fixed\n", + ")\n", + "file.add_par_profile(\n", + " target_model='2D',\n", + " target_parameter='GLP_01_x0',\n", + " profile_yaml='models_profile.yaml',\n", + " profile_model='BandBending'\n", + ")\n", + "\n", + "# Add time dependence to the band bending gradient (a profile parameter)\n", + "file.add_time_dependence(\n", + " target_model='2D',\n", + " target_parameter='GLP_01_x0_pLinear_01_m',\n", + " dynamics_yaml='models_time.yaml',\n", + " dynamics_model='BandBendingRecovery'\n", + ")\n", + "\n", + "print(\"\\n=== Model with Time-Dependent Profile Parameter ===\")\n", + "file.describe_model(model_info='2D', detail=1)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "22", + "metadata": {}, + "outputs": [], + "source": [ + "# Perform global 2D fit\n", + "file.fit_2d(\n", + " model_name='2D',\n", + " stages=2,\n", + " try_ci=0 # Skip confidence interval estimation for a faster fit\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "23", + "metadata": {}, + "source": [ + "## 5. Inspect the Fit Results\n", + "\n", + "`file.get_fit_results(fit_type='2d')` returns a `pandas.DataFrame` with one row per parameter. The names chain target parameter → profile → dynamics: `GLP_01_x0_pLinear_01_m_expFun_01_tau` reads as \"the `tau` of the `expFun` dynamics on the `pLinear` gradient of the `GLP` position\".\n", + "\n", + "Because the data is synthetic, the results can be compared to the known truth (`data/models_*_truth.yaml`):\n", + "\n", + "- The **standard** baseline fit (section 2.2) returned effective values — amplitude ≈ 11, position ≈ 98.9 eV, width ≈ 1.8 eV — none of which is a physical property of the sample (truth: surface weight 100, surface binding energy 99.5 eV, FWHM 1.2 eV).\n", + "- The **profile-aware** fits recover the physics: surface weight `pExpDecay_01_A ≈ 100`, surface binding energy `x0 ≈ 99.5 eV`, equilibrium gradient `pLinear_01_m ≈ −0.5 eV/nm`, IRF width `SD ≈ 10 ps`, collapse amplitude `expFun_01_A ≈ +0.5 eV/nm`, and recovery time `tau ≈ 100 ps`.\n", + "- Note the collapse amplitude: it cancels the equilibrium gradient at t = 0 — the fit has *measured* that the photovoltage drives the bands all the way to flat-band condition." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "24", + "metadata": {}, + "outputs": [], + "source": [ + "file.get_fit_results(fit_type='2d')" + ] + }, + { + "cell_type": "markdown", + "id": "25", + "metadata": {}, + "source": [ + "## Tips for Profile Fitting\n", + "\n", + "**Profile basics**\n", + "- Set `aux_axis` once on `File(...)`; every loaded model inherits it.\n", + "- A profile **adds** to its base parameter at each aux point. Fix the base parameter to 0 when the profile should provide the entire value (amplitude); keep it free when the profile is a relative shift (position).\n", + "- Vary flags of profile parameters live in the profile YAML like everywhere else — pinned variants (e.g. `IMFPfixed`) are just additional entries in `models_profile.yaml`, and pinned parameters inherit the baseline fit values.\n", + "\n", + "**Identifiability**\n", + "- Depth profiles extracted from a single spectrum are strongly correlated (here: an exact scaling degeneracy between IMFP and gradient). Fix what is known independently — the IMFP from tables — and check the reported correlations before trusting profile parameters.\n", + "\n", + "**Time-dependent profile parameters**\n", + "- Attach the profile first, then call `add_time_dependence` on the profile parameter (`{target_par}_{component}_{par}` name); the model is promoted to 2D automatically.\n", + "- Initialize convolution widths generously — the kernel support is sized from the initial value (see the comment in `models_time.yaml`).\n", + "\n", + "**Available profile functions** ([`src/trspecfit/functions/profile.py`](../../../src/trspecfit/functions/profile.py))\n", + "- `pExpDecay(x, A, tau)` — IMFP weighting, Beer-Lambert absorption\n", + "- `pLinear(x, m, b)` — band bending, linear gradients\n", + "- `pGauss(x, A, x0, SD)` — fluence averaging, inhomogeneous broadening\n", + "\n", + "## Next Steps\n", + "\n", + "- Is the profile model justified by the data? Fit both variants and compare: [`10_model_comparison`](../10_model_comparison/example.ipynb)\n", + "- Uncertainty estimation (MCMC): [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb)\n", + "- Save, load, and export fits: [`11_save_load_export`](../11_save_load_export/example.ipynb)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/04_parameter_profiles/models_energy.yaml b/examples/fitting_workflows/04_parameter_profiles/models_energy.yaml new file mode 100644 index 0000000..f2be133 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/models_energy.yaml @@ -0,0 +1,65 @@ +# Energy models for the parameter-profiles example +# (available functions: src/trspecfit/functions/energy.py) +# parameters: [value, vary, min, max] or [value, vary] for fixed parameters +# +# Physical scenario: semiconductor XPS core level measured with time-resolved +# XPS. The spectrum is a depth average — depth profiles are attached at +# runtime with file.add_par_profile() (see models_profile.yaml): +# - GLP_01_A gets the IMFP weighting profile (pExpDecay) +# - GLP_01_x0 gets the band bending profile (pLinear) +# +# Model naming: +# base standard fit, no profiles (effective, depth-averaged values) +# profile_base profile-aware baseline fit (recovers the physical values) +# SbS Slice-by-Slice; everything pinned, only the band bending +# gradient varies per slice (freed via the BandBending profile) +# 2D global 2D fit; band bending gradient becomes time-dependent + +# Standard baseline model — no depth profiles. Fitting the depth-averaged +# spectrum with a plain peak yields *effective* A and x0, not the surface +# values. Used for comparison with profile_base. +base: + Offset: + y0: [0.5, True, 0, 3] + GLP: + A: [10, True, 1, 100] # effective (depth-averaged) amplitude + x0: [99, True, 97, 102] # effective (depth-averaged) position + F: [1.2, True, 0.5, 5] # FWHM (eV) + m: [0.3, True, 0, 1] # Lorentzian fraction + +# Profile-aware baseline model. +# A = 0 (fixed): the IMFP profile provides the full depth-integrated amplitude. +# x0 is the *surface* binding energy; the band bending profile adds the +# depth-dependent shift. +profile_base: + Offset: + y0: [0.5, True, 0, 3] + GLP: + A: [0, False] # IMFP profile handles the amplitude + x0: [99, True, 97, 102] # surface binding energy + F: [1.2, True, 0.5, 5] + m: [0.3, True, 0, 1] + +# Slice-by-Slice model: all energy parameters pinned to the profile_base fit +# results. The only free parameter per slice is the band bending gradient, +# freed via the attached BandBending profile (models_profile.yaml). +SbS: + Offset: + y0: [0.5, False] + GLP: + A: [0, False] + x0: [99, False] + F: [1.2, False] + m: [0.3, False] + +# Global 2D model: same pinning as SbS; the band bending gradient gets the +# BandBendingRecovery time dependence (models_time.yaml) on top of its +# pinned equilibrium value. +2D: + Offset: + y0: [0.5, False] + GLP: + A: [0, False] + x0: [99, True, 97, 102] + F: [1.2, False] + m: [0.3, False] diff --git a/examples/fitting_workflows/04_parameter_profiles/models_profile.yaml b/examples/fitting_workflows/04_parameter_profiles/models_profile.yaml new file mode 100644 index 0000000..ee4cfba --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/models_profile.yaml @@ -0,0 +1,46 @@ +# Profile models: depth-dependent variation of energy-model parameters +# (available functions: src/trspecfit/functions/profile.py) +# +# A profile makes one parameter vary along the auxiliary axis (here: depth in +# nm, data/aux_axis.csv). The component is evaluated at every depth point and +# the spectra are averaged uniformly — the model of a depth-integrated +# measurement. Attach with: +# +# file.add_par_profile(target_model, target_parameter, +# 'models_profile.yaml', profile_model) +# +# Resulting lmfit parameter names are prefixed with the target parameter: +# __, e.g. GLP_01_A_pExpDecay_01_tau +# +# The `IMFPfixed` variant pins the amplitude profile for the SbS / 2D fits; +# its values are seeded from the profile_base fit results (vary=False +# parameters inherit baseline results, exactly like energy-model parameters). + +# IMFP weighting, attached to GLP_01_A (A free — fit by profile_base): +# signal from depth z contributes with weight A * exp(-z / tau), where tau is +# the inelastic mean free path. A is the surface spectral weight. +# +# tau is NOT fitted: rescaling (A, tau, gradient m) -> (c*A, tau/c, c*m) +# leaves the depth-averaged spectrum unchanged, so fitting the IMFP together +# with the gradient is degenerate. Standard XPS practice applies: take the +# IMFP from tables (e.g. TPP-2M) for the material and kinetic energy. +IMFP: + pExpDecay: + A: [80, True, 1, 1000] + tau: [2.0, False] # IMFP (nm), from tables — not fitted + +# Pinned IMFP variant for the SbS and 2D fits. +IMFPfixed: + pExpDecay: + A: [80, False] + tau: [2.0, False] + +# Band bending, attached to GLP_01_x0 (m free — fit by profile_base, and +# per-slice by SbS): the core level shifts linearly with depth, +# x0(z) = x0_surface + m * z. m < 0 means higher binding energy at the +# surface (upward band bending); b = 0 keeps the profile a pure shift +# relative to the surface value x0. +BandBending: + pLinear: + m: [-0.4, True, -2, 0] # band bending gradient (eV/nm) + b: [0, False] diff --git a/examples/fitting_workflows/04_parameter_profiles/models_time.yaml b/examples/fitting_workflows/04_parameter_profiles/models_time.yaml new file mode 100644 index 0000000..7129d22 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/models_time.yaml @@ -0,0 +1,29 @@ +# Time-dynamics model for the parameter-profiles example +# (available functions: src/trspecfit/functions/time.py) +# +# The key difference from 01/03: the dynamics attaches to a parameter of the +# *profile* model, not of the energy model. target_parameter is the profile +# parameter's lmfit name: +# +# file.add_time_dependence('2D', 'GLP_01_x0_pLinear_01_m', +# 'models_time.yaml', 'BandBendingRecovery') +# +# The depth profile is then re-evaluated at every time step with the updated +# gradient — the spectral *shape* changes in time (spectral diffusion), not +# just a parameter offset. + +# Band bending recovery after photoexcitation: the surface photovoltage +# collapses the equilibrium band bending at t = 0 (m jumps by +A, toward +# flat-band) and recovers exponentially with time constant tau. gaussCONV +# blurs the step with the Gaussian instrument response (IRF). +BandBendingRecovery: + gaussCONV: + # IRF width (ps). Init generously: the convolution kernel support is + # sized from the initial value (+-4*SD), so a too-small init truncates + # the kernel when the fitted SD grows beyond it. + SD: [20, True, 1, 50] + expFun: + A: [0.3, True, 0, 1] # collapse amplitude (eV/nm) + tau: [50, True, 5, 500] # recovery time constant (ps) + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/04_parameter_profiles/project.yaml b/examples/fitting_workflows/04_parameter_profiles/project.yaml new file mode 100644 index 0000000..2a4adc8 --- /dev/null +++ b/examples/fitting_workflows/04_parameter_profiles/project.yaml @@ -0,0 +1,27 @@ +# Project configuration for the parameter-profiles example +# (time-resolved XPS depth profiling) + +# Display settings (general verbosity) +show_output: 1 # 0: silent/API mode, 1: interactive/notebook mode + +# Auto-export side effects (CSV/PNG written at fit completion) are off here so +# this notebook produces no surprise files on disk. Saving, loading, and +# exporting fits is the subject of the 11_save_load_export notebook; MCMC +# uncertainty estimation lives in 12_uncertainty_mcmc. +auto_export: False + +# Axis labels +e_label: 'Binding energy (eV)' # x -> energy +t_label: 'Time (ps)' # y -> time +z_label: 'Intensity (arb. units)' # z -> intensity + +# Plot settings +x_dir: 'rev' # rev(erse): XPS convention plots high binding energy on the left +x_type: 'lin' # lin or log +y_dir: 'def' # def(ault) or rev(erse) +y_type: 'lin' # lin or log +z_colormap: 'YlOrRd' # colormap in 2D plots +z_type: 'lin' # lin or log (2D plots) +dpi_plt: 100 # figure display dpi +dpi_save: 300 # figure save dpi +res_mult: 5 # residual multiplier in figures diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_1.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_1.csv deleted file mode 100644 index 8bfca48..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_1.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_2.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_2.csv deleted file mode 100644 index 1188707..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_2.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_3.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_3.csv deleted file mode 100644 index 8edf338..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_3.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_4.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_4.csv deleted file mode 100644 index b99fc77..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_4.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_5.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_5.csv deleted file mode 100644 index 8da7ae3..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_5.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/data_6.csv b/examples/fitting_workflows/05_project_level_fitting/data/data_6.csv deleted file mode 100644 index 05d2eb6..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/data_6.csv +++ /dev/null @@ -1,78 +0,0 @@ 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diff --git a/examples/fitting_workflows/05_project_level_fitting/data/generate_data.ipynb b/examples/fitting_workflows/05_project_level_fitting/data/generate_data.ipynb deleted file mode 100644 index afc8782..0000000 --- a/examples/fitting_workflows/05_project_level_fitting/data/generate_data.ipynb +++ /dev/null @@ -1,83 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": "# Generate Synthetic Data for Project-Level Fitting\n\nGenerate multiple datasets that share the same spectral model but differ in the\namplitude of the time-dependent peak shift. This simulates a common experimental\nscenario where identical samples are measured at different pump fluences or\nexcitation intensities.\n\n**Ground truth model:**\n- GLP peak + linear background (`LinBack`)\n- Time dependence: exponential shift of peak position (`expFun` + `gaussCONV` IRF)\n- 6 datasets with `expFun A`: `[5, 2, 1, 0.5, 0.2, 0.1]`\n- All other parameters identical across files" - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "import numpy as np\n", - "import trspecfit" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 1. Define Ground Truth Model\n", - "\n", - "Build a 2D model (energy + time) from YAML files. The `models_energy_truth.yaml`\n", - "and `models_time_truth.yaml` files define the ground truth parameters." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": "project = trspecfit.Project(path=os.getcwd())\n\nenergy = np.arange(0, 20, 0.1)\ntime = np.concatenate([\n np.arange(-10, 5, 0.5), # fine steps around t0\n np.arange(5, 100, 2.0), # coarser for the decay tail\n])\n\nfile = trspecfit.File(\n parent_project=project,\n energy=energy,\n time=time,\n)\n\n# Load energy model\nfile.load_model(\n model_yaml='models_energy_truth.yaml',\n model_info='single_peak',\n)\n\n# Add time dependence to peak position\nfile.add_time_dependence(\n target_model='single_peak',\n target_parameter='GLP_01_x0',\n dynamics_yaml='models_time_truth.yaml',\n dynamics_model=['MonoExpPosIRF'],\n)\n\nfile.describe_model()" - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": "## 2. Generate Datasets at Different Shift Amplitudes\n\nFor each amplitude, update the `expFun A` parameter (peak shift magnitude),\nsimulate noisy data, and save to CSV. The axes are shared across all files." - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": "amplitudes = [5, 2, 1, 0.5, 0.2, 0.1]\n\n# Save shared axes (once)\nnp.savetxt('energy.csv', energy)\nnp.savetxt('time.csv', time)\n\nfor i, amp in enumerate(amplitudes, start=1):\n # Update shift amplitude\n model = file.model_active\n model.update_value(\n new_par_values=[amp],\n par_select=['GLP_01_x0_expFun_01_A'],\n )\n\n # Simulate with photon counting noise\n sim = trspecfit.Simulator(\n model=model,\n detection='photon_counting',\n counts_per_delay=1E5,\n seed=42 + i,\n )\n _clean, noisy, _noise = sim.simulate_2d()\n\n # Save data\n np.savetxt(f'data_{i}.csv', noisy, delimiter=',')\n print(f'data_{i}.csv | expFun A = {amp:6.3f} | shape {noisy.shape}')" - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## 3. Quick Visual Check\n", - "\n", - "Plot the strongest and weakest datasets side by side." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": "import matplotlib.pyplot as plt\n\nfig, axes = plt.subplots(1, 2, figsize=(12, 4))\n\nd1 = np.loadtxt('data_1.csv', delimiter=',')\nd6 = np.loadtxt('data_6.csv', delimiter=',')\n\nim0 = axes[0].pcolormesh(energy, time, d1, shading='auto')\naxes[0].set_title(f'expFun A = {amplitudes[0]}')\naxes[0].set_xlabel('Energy')\naxes[0].set_ylabel('Time')\nplt.colorbar(im0, ax=axes[0])\n\nim1 = axes[1].pcolormesh(energy, time, d6, shading='auto')\naxes[1].set_title(f'expFun A = {amplitudes[-1]}')\naxes[1].set_xlabel('Energy')\naxes[1].set_ylabel('Time')\nplt.colorbar(im1, ax=axes[1])\n\nplt.tight_layout()\nplt.show()" - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": "## Ground Truth Parameters\n\n| Parameter | Value | Description |\n|-----------|-------|-------------|\n| `LinBack m` | 0.4 | Background slope |\n| `LinBack b` | 0.0 | Background intercept |\n| `LinBack xStart` | 0 | Background start |\n| `LinBack xStop` | 20 | Background stop |\n| `GLP A` | 10 | Peak amplitude |\n| `GLP x0` | 10 | Peak center |\n| `GLP F` | 1.0 | Peak width |\n| `GLP m` | 0.3 | Mixing (Gauss/Lorentz) |\n| `gaussCONV SD` | 3 | IRF width |\n| `expFun A` | varies | Shift amplitude |\n| `expFun tau` | 50 | Decay time constant |\n| `expFun t0` | 0 | Time zero |\n| `expFun y0` | 0 | Offset |" - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "name": "python", - "version": "3.12.0" - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} \ No newline at end of file diff --git a/examples/fitting_workflows/10_model_comparison/example.ipynb b/examples/fitting_workflows/10_model_comparison/example.ipynb index 3091f03..4c743ec 100644 --- a/examples/fitting_workflows/10_model_comparison/example.ipynb +++ b/examples/fitting_workflows/10_model_comparison/example.ipynb @@ -7,26 +7,19 @@ "source": [ "# Comparing Models with `FitResults`\n", "\n", - "This notebook exercises the **save / load / compare** workflow:\n", + "This notebook is about **model selection** — picking the better of two candidates against the same data. The tool for the job is `file.compare_models()`, which ranks competing models by fit-quality metrics pulled straight from the fit history (no disk I/O). Data is generated inline (§0) so the ground truth stays visible and tunable; the same fit-and-compare loop then runs at three fit levels, each isolating one structural choice:\n", "\n", - "1. Fit two competing models (`A` and `B`) on the same data, at three different fit levels.\n", - "2. Use `file.compare_models(...)` to rank them by fit-quality metrics from `Project._fit_history` (no disk I/O required).\n", - "3. Persist the results with `file.save_fit(\"comparison.fit.h5\")`.\n", - "4. Reload from disk with `trspecfit.FitResults.load(...)` and run the same comparison without a live `Project`.\n", - "5. Exercise `sbs_aggregation=\"long\"` to inspect per-slice metrics for a Slice-by-Slice fit.\n", - "6. Ship just the winning baseline and 2D slots with filtered `save_fit` (single-slot h5) and `export_fit` (CSV / PNG tree).\n", + "| Section | Method | Model A (`win` expected) | Model B | What it shows |\n", + "|---------|--------|--------------------------|---------|----------------|\n", + "| 1 | `baseline` | `baseA` — full GLP | `baseB` — Gaussian only (`m = 0`) | Shape matters — Lorentzian tails *need* the GLP `m` parameter. |\n", + "| 2 | `sbs` | `sbsA` — only `x0` floats per slice | `sbsB` — `x0` *and* `A` float per slice | Parsimony matters — the extra free amplitude doesn't earn its keep when only `x0` truly evolves. |\n", + "| 3 | `2d` | `m2dA` — `MonoExpPosIRF` (exp ⊗ Gaussian IRF) | `m2dB` — `MonoExpPos` (sharp turn-on) | Instrument response matters — the IRF's extra parameter is paid for by the smooth onset at `t = 0`. |\n", "\n", - "**Three comparison stories**, each isolating one structural choice:\n", + "Set `M_TRUE → 0` to neuter the baseline comparison; set `SD_TRUE → 0` to neuter the 2D comparison.\n", "\n", - "| Section | Model A (`win` expected) | Model B | What it shows |\n", - "|---------|--------------------------|---------|----------------|\n", - "| `baseline` | `baseA` — full GLP | `baseB` — Gaussian only (`m = 0`) | Shape matters — Lorentzian tails *need* the GLP `m` parameter. |\n", - "| `sbs` | `sbsA` — only `x0` floats per slice | `sbsB` — `x0` *and* `A` float per slice | Parsimony matters — the extra free amplitude doesn't earn its keep when only `x0` truly evolves. |\n", - "| `2d` | `m2dA` — `MonoExpPosIRF` (exp ⊗ Gaussian IRF) | `m2dB` — `MonoExpPos` (sharp turn-on) | Instrument response matters — the IRF's extra parameter is paid for by the smooth onset at `t = 0`. |\n", + "`auto_export: False` is set in `project.yaml` so fit-completion side effects (CSV/PNG drops) stay out of the way; this notebook only writes the artifacts it asks for explicitly.\n", "\n", - "Synthetic data is generated inline so the ground truth is visible and tunable. Set `M_TRUE → 0` to neuter the baseline comparison; set `SD_TRUE → 0` to neuter the 2D comparison.\n", - "\n", - "`auto_export: False` is set in `project.yaml` so fit-completion side effects (CSV/PNG drops) stay out of the way; this notebook only writes the artifacts it asks for explicitly." + "**Persistence, archive inspection, and CSV/PNG export** live in the sibling notebook [`11_save_load_export`](../11_save_load_export/example.ipynb), which uses this notebook's fitted state as its preamble." ] }, { @@ -36,7 +29,8 @@ "metadata": {}, "outputs": [], "source": [ - "import os\n", + "from pathlib import Path\n", + "\n", "import numpy as np\n", "import trspecfit" ] @@ -46,7 +40,7 @@ "id": "2", "metadata": {}, "source": [ - "## 1. Generate Synthetic Data\n", + "## 0. Generate Synthetic Data\n", "\n", "We build the dataset inline so the ground truth is part of the notebook narrative — change a constant and re-run to see how the comparison metrics react.\n", "\n", @@ -56,7 +50,7 @@ "- `t = 0`: pump kicks the peak by `DELTA_X = 2` (to position 10).\n", "- `t > 0`: peak relaxes back to `X0_BASE` with time constant `TAU = 30`.\n", "\n", - "The pump pulse has finite duration, so the kick is convolved with a **Gaussian IRF** of width `SD_TRUE = 3`. That convolution is what the `m2dA` model needs to capture and `m2dB` cannot.\n", + "The pump and probe pulses have finite duration, so the kick is convolved with a **Gaussian IRF** of width `SD_TRUE = 3`. That convolution is what the `m2dA` model needs to capture and `m2dB` cannot.\n", "\n", "- **Peak shape:** GLP with `M_TRUE = 0.85` (strongly Lorentzian).\n", "- **Background:** linear, `m = 0.05`, `b = 1.0`.\n", @@ -113,7 +107,7 @@ "data = clean + rng.normal(scale=NOISE_SIGMA, size=clean.shape)\n", "\n", "# --- Wire into a Project / File ------------------------------------------\n", - "project = trspecfit.Project(path=os.getcwd(), name=\"model_comparison\")\n", + "project = trspecfit.Project(path=Path.cwd(), name=\"model_comparison\")\n", "file = trspecfit.File(\n", " parent_project=project,\n", " path=\"synthetic\",\n", @@ -146,7 +140,9 @@ "id": "4", "metadata": {}, "source": [ - "## 2. Fit Region and Baseline Window\n", + "## 1. Baseline Example\n", + "\n", + "### 1.1 Define Data and Fit Limits\n", "\n", "Same limits for both models so the comparison is on a single fixed grid; the per-slot `observed_sha256` cross-check guards against accidental window drift between fits.\n", "\n", @@ -160,7 +156,7 @@ "metadata": {}, "outputs": [], "source": [ - "file.set_fit_limits(energy_limits=[5, 18], time_limits=[-10, 99])\n", + "file.set_fit_limits(energy_limits=[2, 16], time_limits=[-10, 99])\n", "file.define_baseline(time_start=0, time_stop=5, time_type=\"ind\")" ] }, @@ -169,7 +165,7 @@ "id": "6", "metadata": {}, "source": [ - "## 3. Fit Two Baseline Models\n", + "### 1.2. Fit Two Baseline Models\n", "\n", "Each `fit_baseline` call appends a `SavedFitSlot` to `Project._fit_history`, so even though `file.model_base` is overwritten by the second fit, both results stay live in memory for the comparison.\n", "\n", @@ -183,13 +179,14 @@ "metadata": {}, "outputs": [], "source": [ - "# Model B first: Gaussian only (m = 0 pinned)\n", + "# Model B first: Gaussian only (m = 0 pinned).\n", + "# try_ci=0 skips confidence intervals: see 12_uncertainty_mcmc\n", "file.load_model(model_yaml=\"models_energy.yaml\", model_info=\"baseB\")\n", - "file.fit_baseline(model_name=\"baseB\", stages=2)\n", + "file.fit_baseline(model_name=\"baseB\", stages=2, try_ci=0)\n", "\n", "# Model A last: full GLP — leaves model_base.result holding the correct shape\n", "file.load_model(model_yaml=\"models_energy.yaml\", model_info=\"baseA\")\n", - "file.fit_baseline(model_name=\"baseA\", stages=2)\n", + "file.fit_baseline(model_name=\"baseA\", stages=2, try_ci=0)\n", "\n", "print(f\"\\nSlots in _fit_history: {len(project._fit_history)}\")\n", "print(\"Models seen:\", project.results.models(file=file.name))" @@ -200,9 +197,9 @@ "id": "8", "metadata": {}, "source": [ - "## 4. `file.compare_models(...)` — Baseline\n", + "### 1.3. Compare the Baseline Fits\n", "\n", - "Returns a `pandas.DataFrame` keyed by `(file, model, fit_type, selection_json)` plus one column per requested metric.\n", + "`file.compare_models(...)` returns a `pandas.DataFrame` keyed by `(file, model, fit_type, selection_json)` plus one column per requested metric.\n", "\n", "**Column meanings**\n", "- `chi2_red_raw = Σ(observed − fit)² / (N − p)` is the lmfit-unweighted diagnostic in units of *(data units)²*.\n", @@ -229,8 +226,6 @@ "id": "10", "metadata": {}, "source": [ - "### Smoke-test residual plot\n", - "\n", "`FitResults.plot_residuals` is intentionally minimal (index axes, no energy/time labels) — it's a quick visual cross-check, not a publication figure. Build your own from `slot.observed` / `slot.fit` for anything fancier." ] }, @@ -253,7 +248,9 @@ "id": "12", "metadata": {}, "source": [ - "## 5. Fit Two Slice-by-Slice Models\n", + "## 2. Slice-by-Slice Example\n", + "\n", + "### 2.1 Fit Two Slice-by-Slice Models\n", "\n", "Pinned (non-varying) parameters seed from `file.model_base.result` — `baseA` at this point, since we fit it last in section 3.\n", "\n", @@ -286,7 +283,7 @@ "id": "14", "metadata": {}, "source": [ - "## 6. SbS Comparison — Aggregation Modes\n", + "### 2.2. SbS Comparison — Aggregation Modes\n", "\n", "Per-slice metrics need to be collapsed to compare SbS slots in a single row. `sbs_aggregation` controls how:\n", "\n", @@ -352,8 +349,6 @@ "id": "19", "metadata": {}, "source": [ - "### Two practical questions\n", - "\n", "The aggregation modes above exist to answer two different questions:\n", "\n", "1. **\"Which model fits spectrum #4 best?\"** — a *per-member* question. Use **long** form and filter to that one slice. SbS fits each row as an independent 1D spectrum, so this is the natural tool for a *batch* of spectra that vary in any parameter (fluence, pressure, position, …), not just a time series — pick whichever slice you care about.\n", @@ -393,14 +388,14 @@ "id": "22", "metadata": {}, "source": [ - "## 7. 2D Comparison — Does the IRF Earn Its Keep?\n", + "## 3. 2D Fit Example\n", + "\n", + "### 3.1 Fit 2D Models\n", "\n", "The truth `x0(t)` is an exponential rise *convolved with a Gaussian IRF*. We fit two competing time-dependence models on the same energy backbone:\n", "\n", "- **`m2dA` + `MonoExpPosIRF`** — exponential rise convolved with `gaussCONV`. Matches truth structurally. One extra free parameter (`gaussCONV SD`).\n", - "- **`m2dB` + `MonoExpPos`** — bare exponential rise, no IRF. Sharp turn-on at `t = 0`; cannot reproduce the smooth onset.\n", - "\n", - "This is the inverse of the SbS story: there, the extra free parameter didn't earn its keep. Here, it should — the IRF is structurally required and BIC will reward `m2dA` despite the parameter-count penalty." + "- **`m2dB` + `MonoExpPos`** — bare exponential rise, no IRF. Sharp turn-on at `t = 0`; cannot reproduce the smooth onset." ] }, { @@ -439,10 +434,20 @@ "file.fit_2d(model_name=\"m2dB\", stages=2, try_ci=0)" ] }, + { + "cell_type": "markdown", + "id": "25", + "metadata": {}, + "source": [ + "### 3.2 2D Comparison — Does the IRF Earn Its Keep?\n", + "\n", + "This is the inverse of the SbS story: there, the extra free parameter didn't earn its keep. Here, it should — the IRF is structurally required and BIC will reward `m2dA` despite the parameter-count penalty." + ] + }, { "cell_type": "code", "execution_count": null, - "id": "25", + "id": "26", "metadata": {}, "outputs": [], "source": [ @@ -451,18 +456,16 @@ }, { "cell_type": "markdown", - "id": "26", + "id": "27", "metadata": {}, "source": [ - "### Residual heatmaps\n", - "\n", "For 2D fits `plot_residuals` shows the **residual maps** side by side on a shared diverging scale — it skips the data/fit panels (those look near-identical here; build your own from `slot.observed` / `slot.fit` if you want them). This is the picture behind the AIC/BIC verdict above: `m2dB` (no IRF) leaves a **structured residual band around the `t ≈ 0` onset** it can't reproduce, while `m2dA` (with IRF) looks noise-like. Axes are array indices, not energy/time — a quick cross-check, not a publication figure." ] }, { "cell_type": "code", "execution_count": null, - "id": "27", + "id": "28", "metadata": {}, "outputs": [], "source": [ @@ -475,195 +478,22 @@ }, { "cell_type": "markdown", - "id": "28", - "metadata": {}, - "source": [ - "## 8. Save → Load → Compare Across Sessions\n", - "\n", - "`file.save_fit(path)` is sugar for `project.save_fits(path, file=file)`. By default it writes a snapshot of `_fit_history` (latest slot per canonical key, `keep_history=True` is deferred to v2). `FitResults.load(path)` reads the archive without needing a `Project`, so this is the persistence path that survives kernel restarts and travels well between machines.\n", - "\n", - "Each saved slot carries its own σ snapshot (`noise_type`, `sigma_source`, `sigma_type`, `sigma_data`, `sigma_eff`), so a loaded archive shows the **same calibrated columns** the live session did — no need to re-`set_sigma` on the recipient side.\n", - "\n", - "**What if you disagree with the saved σ?** The raw column `chi2_red_raw` is always present, so a what-if recalibration is one line of pandas — no rehydrated Project required:\n", - "\n", - "```python\n", - "df = loaded.compare_models(file=file.name, fit_type=\"2d\")\n", - "df[\"chi2_red_alt\"] = df[\"chi2_red_raw\"] / alt_sigma**2\n", - "```" - ] - }, - { - "cell_type": "code", - "execution_count": null, "id": "29", "metadata": {}, - "outputs": [], - "source": [ - "archive_path = \"comparison.fit.h5\"\n", - "file.save_fit(archive_path, overwrite=True)\n", - "\n", - "loaded = trspecfit.FitResults.load(archive_path)\n", - "print(loaded)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "30", - "metadata": {}, - "outputs": [], - "source": [ - "# Same comparison API, but driven from the on-disk archive — no Project required.\n", - "# Each slot stores its σ snapshot at fit time, so calibrated columns appear here\n", - "# even though we never called set_sigma() on this fresh FitResults.\n", - "loaded.compare_models(file=file.name, fit_type=\"baseline\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "31", - "metadata": {}, - "outputs": [], - "source": [ - "loaded.compare_models(\n", - " file=file.name, fit_type=\"sbs\", sbs_aggregation=\"long\"\n", - ").head(6)" - ] - }, - { - "cell_type": "markdown", - "id": "32", - "metadata": {}, - "source": [ - "### Ship just the winning fits\n", - "\n", - "The verdict from §4 / §7: `baseA` wins at baseline, `m2dA` wins at 2D. Once you've read it, the natural next step is to ship those specific slots — leaving losers, SbS exploration, and the rest of the history behind.\n", - "\n", - "The same `model=` / `fit_type=` filters that drive `compare_models` also drive **`save_fit`** and **`export_fit`**, so picking one slot is a one-liner. Two methods, two audiences:\n", - "\n", - "- **`save_fit(...)` → single `.fit.h5`.** Structured, lossless, σ-snapshot included. Round-trips back via `FitResults.load`. Use when *future you* will reopen the result in trspecfit, or you're shipping to another trspecfit user.\n", - "- **`export_fit(...)` → CSV + PNG tree.** One-way, no `load` counterpart. For a 2D fit you get `params.csv`, `metrics.csv`, `fit_2d.csv`, `observed_2d.csv`, `energy.csv`, `time.csv`, plus `2D_data_fit_res.png`; baseline yields a slimmer `fit_1d.csv` (energy / observed / fit / residual) alongside the same params/metrics. Use when shipping to non-trspecfit users — Origin, MATLAB, paper plots." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "33", - "metadata": {}, - "outputs": [], - "source": [ - "# Save just the winning baseline and 2D slots to standalone h5 archives —\n", - "# the same model= / fit_type= filters used in compare_models pick one slot.\n", - "file.save_fit(\"winner_base.fit.h5\", model=\"baseA\", fit_type=\"baseline\", overwrite=True)\n", - "file.save_fit(\"winner_2d.fit.h5\", model=\"m2dA\", fit_type=\"2d\", overwrite=True)\n", - "\n", - "# Confirm each archive holds exactly one slot.\n", - "print(trspecfit.FitResults.load(\"winner_base.fit.h5\"))\n", - "print(trspecfit.FitResults.load(\"winner_2d.fit.h5\"))" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "34", - "metadata": {}, - "outputs": [], - "source": [ - "# Same filters steer the CSV/PNG export. Each call writes a directory rooted\n", - "# at the given path; baseline yields a slim 1D tree, 2D yields the full\n", - "# heatmap PNG plus observed/fit/energy/time CSVs.\n", - "file.export_fit(\"winner_base\", model=\"baseA\", fit_type=\"baseline\", overwrite=True)\n", - "file.export_fit(\"winner_2d\", model=\"m2dA\", fit_type=\"2d\", overwrite=True)\n", - "\n", - "# Show what landed on disk for both exports — the contrast between channels.\n", - "from pathlib import Path\n", - "for root in (\"winner_base\", \"winner_2d\"):\n", - " print(f\"--- {root}/\")\n", - " for p in sorted(Path(root).rglob(\"*\")):\n", - " if p.is_file():\n", - " print(f\" {p}\")" - ] - }, - { - "cell_type": "markdown", - "id": "35", - "metadata": {}, - "source": [ - "## 9. Browse the Loaded Archive\n", - "\n", - "Beyond `compare_models`, `FitResults` exposes a small query API: `files()`, `models()`, `find()` (multi-match), and `get()` (exactly one match, raises otherwise). Slots carry their fingerprint, identity, params DataFrame, observed/fit arrays, and metrics — everything needed to inspect a fit without rehydrating the model graph." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "36", - "metadata": {}, - "outputs": [], - "source": [ - "print(\"files: \", loaded.files())\n", - "print(\"models: \", loaded.models())\n", - "\n", - "slot = loaded.get(file=file.name, model=\"baseA\", fit_type=\"baseline\")\n", - "print(f\"\\nbaseA baseline slot:\")\n", - "print(f\" observed shape: {slot.observed.shape}\")\n", - "print(f\" fit shape: {slot.fit.shape}\")\n", - "print(f\" metrics: {slot.metrics}\")\n", - "print(f\" params rows: {len(slot.params)}\")\n", - "slot.params" - ] - }, - { - "cell_type": "markdown", - "id": "37", - "metadata": {}, - "source": [ - "### Anatomy of a slot\n", - "\n", - "`get()` / `find()` return a `SavedFitSlot` — a frozen dataclass. The cell above pulled four of its fields; introspecting it lists every field you can extract — with array/frame shapes and dict keys, so you can see what each one holds — including the `selection` dict, the σ snapshot (`sigma_data` / `sigma_eff`), confidence intervals (`conf_ci`), and the MCMC chain (`mcmc`) when present. Every field is documented in the `SavedFitSlot` docstring — there's no need to open the `.h5` to discover what's inside." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "38", - "metadata": {}, - "outputs": [], - "source": [ - "import dataclasses\n", - "\n", - "for f in dataclasses.fields(slot):\n", - " value = getattr(slot, f.name)\n", - " if hasattr(value, \"shape\"):\n", - " detail = f\"{type(value).__name__}{value.shape}\"\n", - " elif isinstance(value, dict):\n", - " detail = f\"dict[{', '.join(value.keys())}]\"\n", - " elif value is None:\n", - " detail = \"None\"\n", - " else:\n", - " detail = type(value).__name__\n", - " print(f\"{f.name:18} {detail}\")" - ] - }, - { - "cell_type": "markdown", - "id": "39", - "metadata": {}, "source": [ "## Tips\n", "\n", "- `Project.results` is a property — every access returns a fresh `FitResults` snapshot. Capture it (`r = project.results`) to freeze the slot list against subsequent fits, or re-access for the latest view.\n", "- `file.compare_models(...)` is sugar for `project.results.compare_models(file=file, ...)`. The implementation lives entirely on `FitResults`, so loaded archives use the exact same code path.\n", - "- **`File.set_sigma()` is the only sigma entry point.** `compare_models()` has no `sigma=` kwarg by design — column names are stable across calls, sessions, and loaded archives. `set_sigma()` only affects **future** fits on the file; existing slots in `Project._fit_history` (and any saved archive) keep the σ snapshot that was materialized at their fit completion. For what-if recalibration of *existing* results, divide the always-present `chi2_red_raw` column by `alt_sigma**2` directly:\n", + "- **`File.set_sigma()` is the only sigma entry point.** `compare_models()` has no `sigma=` kwarg by design — column names are stable across calls, sessions, and loaded archives. `set_sigma()` only affects **future** fits on the file; existing slots in `Project._fit_history` keep the σ snapshot that was materialized at their fit completion. For what-if recalibration of *existing* results, divide the always-present `chi2_red_raw` column by `alt_sigma**2` directly:\n", "\n", " ```python\n", " df = file.compare_models(fit_type=\"2d\")\n", " df[\"chi2_red_alt\"] = df[\"chi2_red_raw\"] / alt_sigma**2\n", " ```\n", "\n", - "- The archive is **slot-scoped on overwrite**: re-saving with the same `(file, model, fit_type, selection)` raises unless `overwrite=True`. Pass a fresh path to start clean.\n", - "- For human-readable artifacts (CSV/PNG tree instead of HDF5), use `file.export_fit(...)` or `project.export_fits(...)` — same filter pipeline, different sink." + "**Next steps:**\n", + "- See [`11_save_load_export`](../11_save_load_export/example.ipynb) for the HDF5 round-trip (`save_fit` / `FitResults.load`), the matching one-way CSV/PNG export, \"ship just the winners\" filters, and how to browse a loaded archive." ] } ], diff --git a/examples/fitting_workflows/10_model_comparison/models_energy.yaml b/examples/fitting_workflows/10_model_comparison/models_energy.yaml index 148f3cf..51a108f 100644 --- a/examples/fitting_workflows/10_model_comparison/models_energy.yaml +++ b/examples/fitting_workflows/10_model_comparison/models_energy.yaml @@ -1,6 +1,7 @@ # Two competing baseline models and two competing SbS models on the same data. # We deliberately make A and B differ in only one structural choice so the # comparison metrics (chi2_red / r2 / AIC / BIC) have something meaningful to say. +# (available functions: src/trspecfit/functions/energy.py) # ---- Baseline pair --------------------------------------------------------- # baseA: full GLP profile (Gaussian-Lorentzian product). The simulated data @@ -30,36 +31,36 @@ baseB: A: [12, True, 5, 15] x0: [8, True, 5, 15] F: [1.5, True, 0.75, 2.5] - m: [0, False, 0, 1] + m: [0, False] # ---- Slice-by-Slice pair --------------------------------------------------- # sbsA: only the peak position x0 evolves with time (the truth in the # simulated data). Background and amplitude pinned from the baseline fit. sbsA: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: - A: [12, False, 5, 15] + A: [12, False] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] # sbsB: x0 AND A both vary per slice. More flexible (lower chi2_red on most # slices) but pays for an extra free parameter in AIC/BIC. sbsB: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: A: [12, True, 5, 15] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] # ---- 2D pair --------------------------------------------------------------- # m2dA / m2dB share an identical energy model (LinBack + GLP, all pinned from @@ -71,24 +72,24 @@ sbsB: # m2dA to win even after AIC/BIC penalize its extra free parameter (the IRF σ). m2dA: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: - A: [12, False, 5, 15] + A: [12, False] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] m2dB: LinBack: - m: [1E-2, False, -1, 1] - b: [0, False, -5, 5] + m: [1E-2, False] + b: [0, False] xStart: [0, False] xStop: [20, False] GLP: - A: [12, False, 5, 15] + A: [12, False] x0: [8, True, 5, 15] - F: [1.5, False, 0.75, 2.5] - m: [0.3, False, 0, 1] + F: [1.5, False] + m: [0.3, False] diff --git a/examples/fitting_workflows/10_model_comparison/models_time.yaml b/examples/fitting_workflows/10_model_comparison/models_time.yaml index c72cfd0..b30d354 100644 --- a/examples/fitting_workflows/10_model_comparison/models_time.yaml +++ b/examples/fitting_workflows/10_model_comparison/models_time.yaml @@ -9,8 +9,8 @@ MonoExpPosIRF: expFun: A: [2, True, 0, 10] tau: [30, True, 1, 100] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] + t0: [0, False] + y0: [0, False] # MonoExpPos — same exponential rise, no IRF convolution. Sharp turn-on # at t = t0; will undershoot the smoothed rise around t = 0. @@ -18,5 +18,5 @@ MonoExpPos: expFun: A: [2, True, 0, 10] tau: [30, True, 1, 100] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/10_model_comparison/project.yaml b/examples/fitting_workflows/10_model_comparison/project.yaml index 5615555..cc8f9e4 100644 --- a/examples/fitting_workflows/10_model_comparison/project.yaml +++ b/examples/fitting_workflows/10_model_comparison/project.yaml @@ -4,8 +4,10 @@ show_output: 1 # Auto-export side effects (CSV/PNG written at fit completion) are off here: -# this notebook exercises explicit save/export via Project.save_fits / -# File.save_fit / FitResults.load instead. +# the six baseline/SbS/2D fits this notebook runs would otherwise each spawn +# their own CSV/PNG dump, drowning out the model-comparison narrative. +# Save/load/export demos live in the sibling 11_save_load_export notebook, +# which %%capture-imports this notebook's fitted state as its preamble. auto_export: False # Axis labels diff --git a/examples/fitting_workflows/11_save_load_export/example.ipynb b/examples/fitting_workflows/11_save_load_export/example.ipynb new file mode 100644 index 0000000..cba9c6f --- /dev/null +++ b/examples/fitting_workflows/11_save_load_export/example.ipynb @@ -0,0 +1,274 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Save, Load, and Export Fit Results\n", + "\n", + "This notebook is the canonical reference for the `FitResults` archive API — the HDF5 round-trip (`save_fit` / `FitResults.load`) and its one-way CSV/PNG sibling (`export_fit`). See [`10_model_comparison`](../10_model_comparison/example.ipynb) for the fits' details; this notebook focuses on what to do with the results after a comparison.\n", + "\n", + "**The two channels**\n", + "\n", + "- **`save_fit` → HDF5.** Structured, lossless, σ-snapshot included. Round-trips back into trspecfit via `FitResults.load`. For *future you* and other trspecfit users.\n", + "- **`export_fit` → CSV + PNG tree.** One-way (no `load` counterpart). For Origin, MATLAB, paper plots, non-trspecfit colleagues.\n", + "\n", + "**Preamble (next cell)** — `%run`s notebook 10 in the kernel so all of its variables (`file`, `project`, the fitted `baseA/baseB/sbsA/sbsB/m2dA/m2dB` slots) are in scope below. The mechanics:\n", + "\n", + "1. `%cd` into notebook 10's directory so its `project.yaml` and model YAMLs resolve.\n", + "2. `%%capture` wraps the whole cell so the noisy run (notebook 10 keeps `show_output: 1` for its own interactive use) doesn't dump into this notebook's output. `auto_export: false` in notebook 10's `project.yaml` keeps the run from writing CSV/PNG side effects either.\n", + "3. `%cd -` back so any HDF5/CSV/PNG artifacts this notebook writes land in `11_save_load_export/`.\n", + "\n", + "Expected runtime: ~30–40 s. The cell after the preamble prints a one-line confirmation so you know the fits landed." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "%%capture\n", + "# %cd into notebook 10's dir so its project.yaml + model YAMLs resolve;\n", + "# %run executes that notebook in the current kernel (variables stay live);\n", + "# %cd - returns to this notebook's dir so save_fit / export_fit write here.\n", + "# %%capture swallows notebook 10's noisy output without changing its config —\n", + "# its show_output: 1 stays correct for direct interactive use.\n", + "# The path is quoted: %%capture tokenizes the cell body as Python, and a\n", + "# bare ../10_model_comparison reads as a malformed number (\"10_model...\").\n", + "%cd -q \"../10_model_comparison\"\n", + "%run example.ipynb\n", + "%cd -q -" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2", + "metadata": {}, + "outputs": [], + "source": [ + "# Heartbeat: confirm notebook 10's pipeline landed in this kernel.\n", + "print(f\"file: {file.name}\")\n", + "print(f\"models: {project.results.models(file=file.name)}\")\n", + "print(f\"slots: {len(project._fit_history)} in _fit_history\")" + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## 1. Save → Load → Compare Across Sessions\n", + "\n", + "`file.save_fit(path)` is sugar for `project.save_fits(path, file=file)`. By default it writes a snapshot of `_fit_history` (latest slot per canonical key; `keep_history=True` is deferred to v2). `FitResults.load(path)` reads the archive without needing a `Project`, so this is the persistence path that survives kernel restarts and travels well between machines.\n", + "\n", + "Each saved slot carries its own σ snapshot (`noise_type`, `sigma_source`, `sigma_type`, `sigma_data`, `sigma_eff`), so a loaded archive shows the **same calibrated columns** the live session did — no need to re-`set_sigma` on the recipient side.\n", + "\n", + "**What if you disagree with the saved σ?** The raw column `chi2_red_raw` is always present, so a what-if recalibration is one line of pandas — no rehydrated Project required:\n", + "\n", + "```python\n", + "df = loaded.compare_models(fit_type=\"2d\") # single-file archive: file= optional\n", + "df[\"chi2_red_alt\"] = df[\"chi2_red_raw\"] / alt_sigma**2\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "archive_path = \"comparison.fit.h5\"\n", + "file.save_fit(archive_path, overwrite=True)\n", + "\n", + "loaded = trspecfit.FitResults.load(archive_path)\n", + "# Pull the file id from the archive itself — not the live `file` from the\n", + "# preamble — so the read cells below also run in a fresh \"load only\" session.\n", + "archive_file = loaded.files()[0]\n", + "print(loaded)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "# Same comparison API, but driven from the on-disk archive — no Project required.\n", + "# Each slot stores its σ snapshot at fit time, so calibrated columns appear here\n", + "# even though we never called set_sigma() on this fresh FitResults.\n", + "loaded.compare_models(file=archive_file, fit_type=\"baseline\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "loaded.compare_models(\n", + " file=archive_file, fit_type=\"sbs\", sbs_aggregation=\"long\"\n", + ").head(6)" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## 2. Ship Just the Winning Fits\n", + "\n", + "The verdict from notebook 10: `baseA` wins at baseline, `m2dA` wins at 2D. Once you've read it, the natural next step is to ship those specific slots — leaving losers, SbS exploration, and the rest of the history behind.\n", + "\n", + "The same `model=` / `fit_type=` filters that drive `compare_models` also drive `save_fit` and `export_fit`, so picking one slot is a one-liner. The two channels frame the audience choice:\n", + "\n", + "- **`save_fit` → single `.fit.h5`.** Lossless, σ-snapshot included, round-trips back via `FitResults.load`. For another trspecfit user or future you.\n", + "- **`export_fit` → CSV + PNG tree.** One-way. For a 2D fit you get `params.csv`, `metrics.csv`, `fit_2d.csv`, `observed_2d.csv`, `energy.csv`, `time.csv`, plus `2D_data_fit_res.png`; baseline yields a slimmer `fit_1d.csv` (energy / observed / fit / residual) alongside the same params/metrics." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "# Save just the winning baseline and 2D slots to standalone h5 archives —\n", + "# the same model= / fit_type= filters used in compare_models pick one slot.\n", + "file.save_fit(\"winner_base.fit.h5\", model=\"baseA\", fit_type=\"baseline\", overwrite=True)\n", + "file.save_fit(\"winner_2d.fit.h5\", model=\"m2dA\", fit_type=\"2d\", overwrite=True)\n", + "\n", + "# Confirm each archive holds exactly one slot.\n", + "print(trspecfit.FitResults.load(\"winner_base.fit.h5\"))\n", + "print(trspecfit.FitResults.load(\"winner_2d.fit.h5\"))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "# Same filters steer the CSV/PNG export. Each call writes a directory rooted\n", + "# at the given path; baseline yields a slim 1D tree, 2D yields the full\n", + "# heatmap PNG plus observed/fit/energy/time CSVs.\n", + "file.export_fit(\"winner_base\", model=\"baseA\", fit_type=\"baseline\", overwrite=True)\n", + "file.export_fit(\"winner_2d\", model=\"m2dA\", fit_type=\"2d\", overwrite=True)\n", + "\n", + "# Show what landed on disk for both exports — the contrast between channels.\n", + "from pathlib import Path\n", + "for root in (\"winner_base\", \"winner_2d\"):\n", + " print(f\"--- {root}/\")\n", + " for p in sorted(Path(root).rglob(\"*\")):\n", + " if p.is_file():\n", + " print(f\" {p}\")" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "## 3. Browse the Loaded Archive\n", + "\n", + "Beyond `compare_models`, `FitResults` exposes a small query API: `files()`, `models()`, `find()` (multi-match), and `get()` (exactly one match, raises otherwise). Slots carry their fingerprint, identity, params DataFrame, observed/fit arrays, and metrics — everything needed to inspect a fit without rehydrating the model graph." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "print(\"files: \", loaded.files())\n", + "print(\"models: \", loaded.models())\n", + "\n", + "slot = loaded.get(file=archive_file, model=\"baseA\", fit_type=\"baseline\")\n", + "print(f\"\\nbaseA baseline slot:\")\n", + "print(f\" observed shape: {slot.observed.shape}\")\n", + "print(f\" fit shape: {slot.fit.shape}\")\n", + "print(f\" metrics: {slot.metrics}\")\n", + "print(f\" params rows: {len(slot.params)}\")\n", + "slot.params" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "### Anatomy of a slot\n", + "\n", + "`get()` / `find()` return a `SavedFitSlot` — a frozen dataclass. The cell above pulled four of its fields; introspecting it lists every field you can extract — with array/frame shapes and dict keys, so you can see what each one holds — including the `selection` dict, the σ snapshot (`sigma_data` / `sigma_eff`), confidence intervals (`conf_ci`), and the MCMC chain (`mcmc`) when present. Every field is documented in the `SavedFitSlot` docstring — there's no need to open the `.h5` to discover what's inside." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "import dataclasses\n", + "\n", + "for f in dataclasses.fields(slot):\n", + " value = getattr(slot, f.name)\n", + " if hasattr(value, \"shape\"):\n", + " detail = f\"{type(value).__name__}{value.shape}\"\n", + " elif isinstance(value, dict):\n", + " detail = f\"dict[{', '.join(value.keys())}]\"\n", + " elif value is None:\n", + " detail = \"None\"\n", + " else:\n", + " detail = type(value).__name__\n", + " print(f\"{f.name:18} {detail}\")" + ] + }, + { + "cell_type": "markdown", + "id": "14", + "metadata": {}, + "source": [ + "## Tips\n", + "\n", + "- **Default path:** `file.save_fit()` / `project.save_fits()` write to `./fit_results/.fit.h5` when no path is given; `file.export_fit()` / `project.export_fits()` write to `./fit_results//`. Pass an explicit path to override (as the cells above do).\n", + "- **Slot-scoped overwrite:** re-saving with the same `(file, model, fit_type, selection)` raises `FileExistsError` unless `overwrite=True`. Append-by-default: writing to an existing archive augments it.\n", + "- **`auto_export` side effect:** `fit_*` methods auto-write CSV/PNG into `project.path_results` on completion by default. Notebook 10's `project.yaml` sets `auto_export: false` to keep that quiet; toggle it (or call `project.auto_export = False`) in any session where you only want explicit export calls to write to disk.\n", + "- **`File.set_sigma` is the only sigma entry point.** Calibrated columns (`chi2`, `chi2_red`) and stored metrics (`aic`, `bic`, …) survive load without re-`set_sigma` — they were materialized at fit time and live inside each slot's σ snapshot. For what-if recalibration of *existing* slots, use the always-present `chi2_red_raw` column (see preamble §1).\n", + "\n", + "**Next steps:**\n", + "- Uncertainty estimation — CI tables and MCMC chains ride along in saved slots (`conf_ci`, `mcmc`): [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb)\n", + "- The same archive workflow across many files at once: [`20_multi_file_independent_fit`](../20_multi_file_independent_fit/example.ipynb)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/12_uncertainty_mcmc/example.ipynb b/examples/fitting_workflows/12_uncertainty_mcmc/example.ipynb new file mode 100644 index 0000000..eda96c5 --- /dev/null +++ b/examples/fitting_workflows/12_uncertainty_mcmc/example.ipynb @@ -0,0 +1,505 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Uncertainty Estimation Overview\n", + "\n", + "Error bars are model-dependent estimates, not a property of the data. This notebook re-runs [`01_basic_fitting`](../01_basic_fitting/example.ipynb) and works through the **three tiers of uncertainty estimation** trspecfit exposes. The tiers are ordered by computational cost: each one assumes less and is more robust than the last, but takes longer to run. Usually you want the cheapest tier that is still valid for your case.\n", + "\n", + "| Tier | Access via | Comes from | Cost | Characteristic failure |\n", + "|------|------------|------------|------|------------------------|\n", + "| #1 | `stderr` | covariance matrix at the fit minimum | free | correlated parameters, non-quadratic χ² surface |\n", + "| #2 | `try_ci=1` | F-test profiling (`lmfit.conf_interval`) | seconds | parameters at/near bounds |\n", + "| #3 | `mc_settings` | MCMC posterior sampling (`lmfit.emcee`) | minutes | unconverged chains |\n", + "\n", + "Notebook 01's data is synthetic and ships with truth YAMLs, so we can check the error bars against the known answer.\n", + "\n", + "Workflow:\n", + "\n", + "0. **Re-run example 01**: This example uses the same synthetic data\n", + "1. **Estimate the noise σ**: σ is needed to compute χ²_red. χ²_red ≈ 1 is a quality-of-fit indicator.\n", + "2. **Create and review all three uncertainty estimates**: Run a baseline fit with `stderr` (free), `try_ci=1` (profiled CIs), and MCMC (`mc_settings`). Read fit results back with the `get_*` accessors — `get_fit_results` / `get_correlations` (tier 1), `get_conf_intervals` (tier 2), `get_mcmc` (tier 3) — and walk through the assumptions behind each tier.\n", + "3. **Compare each result against the known truth**: where tiers 1 and 2 show their failure modes.\n", + "4. **Scale up to the 2D fit**: a deliberately short chain to show tier 3's failure mode." + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, + "source": [ + "## 0. Re-run Example Notebook 01" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2", + "metadata": {}, + "outputs": [], + "source": [ + "%%capture\n", + "# %%capture swallows notebook 01's plots/output\n", + "\n", + "# %cd into notebook 01's dir so its project.yaml + data/models resolve\n", + "%cd -q \"../01_basic_fitting\"\n", + "# %run executes that notebook in the current kernel (variables stay live)\n", + "%run example.ipynb\n", + "# %cd - returns here\n", + "%cd -q -" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "# Sanity check: confirm notebook 01's pipeline landed in this kernel.\n", + "n_free = sum(p.vary for p in file.model_2d.lmfit_pars.values())\n", + "print(f\"file: {file.name}\")\n", + "print(f\"baseline model name: {file.model_base.name}\")\n", + "print(f\"2D model name: {file.model_2d.name} ({n_free} free parameters)\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import corner\n", + "import numpy as np\n", + "import pandas as pd\n", + "from ruamel.yaml import YAML\n", + "\n", + "from trspecfit.utils.lmfit import MC" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "# helper: 1-sigma half-width per parameter from a CI / quantile table\n", + "def one_sigma_halfwidth(ci_df):\n", + " half = (ci_df['+1.0'] - ci_df['-1.0']) / 2\n", + " return dict(zip(ci_df['par[v]/sigma[>]'], half))" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## 1. Noise Level as Validity Gate\n", + "\n", + "All three tiers quantify parameter scatter *around the model you chose*. If the model is wrong, the error bars just describe scatter around the wrong answer. A good fit should leave residuals that are noise-sized, which the **σ-calibrated χ²_red ≈ 1** makes quantitative. See [`10_model_comparison`](../10_model_comparison/example.ipynb) for more on the σ machinery.\n", + "\n", + "The noise level can be estimated without a model: in the pre-trigger block nothing evolves, so the per-pixel standard deviation over time is pure noise. `file.set_sigma(...)` registers it, and every fit from here on reports the calibrated χ²_red in its results.\n", + "\n", + "This example simulates a photon-counting experiment, so σ grows with intensity. A single scalar σ is then only an average, and χ²_red lands near 1.3 rather than exactly 1. (Per-pixel σ is on the roadmap; it doesn't change the calibration logic.)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "# Model-free noise estimate from the pre-trigger block (nothing evolves there,\n", + "# so the per-pixel std over time is pure noise). Register it as the gate sigma.\n", + "pre_block = file.data[file.time < -10]\n", + "n_avg = pre_block.shape[0]\n", + "sigma_est = pre_block.std(axis=0, ddof=1).mean()\n", + "file.set_sigma(sigma_est) # applies to all future fits on this file\n", + "print(f\"sigma_est = {sigma_est:.3f} (per time slice)\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "# The baseline spectrum averages n_avg slices, so ITS noise is smaller by\n", + "# sqrt(n_avg) — the right sigma_ini when we sample the baseline posterior.\n", + "sigma_base = sigma_est / np.sqrt(n_avg)\n", + "print(f\"sigma_base = {sigma_base:.3f} (baseline = average of {n_avg} slices)\")" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "## 2. One Fit, All Tiers\n", + "\n", + "In practice you would start with the cheapest estimate and move to a more expensive tier only if you need to. Here we run a single baseline fit that turns on all three at once:\n", + "\n", + "- `stderr` — free, from the `leastsq` covariance (always computed);\n", + "- `try_ci=1` — profiled confidence intervals (`lmfit.conf_interval`);\n", + "- `mc_settings` — MCMC posterior sampling (`lmfit.emcee`).\n", + "\n", + "The MCMC settings that matter:\n", + "\n", + "- `nwalkers` ≥ 2 × (free parameters + 1). The +1 is `__lnsigma`: with `is_weighted=False`, emcee samples the noise scale itself as a nuisance parameter, so the posterior widths self-calibrate instead of trusting our σ.\n", + "- `sigma_ini` sets the starting noise scale. The baseline averages `n_avg` slices, so its noise is `sigma_base = sigma_est/√n_avg`. Start it far off and the walkers spend their burn-in just finding the scale.\n", + "- `steps` has to beat the chain's autocorrelation time τ (≥ 50×τ; emcee measures τ and warns if the chain is too short). `burn` discards the walk-in.\n", + "\n", + "Everything below reads off this single fit through the `get_*` accessors; nothing is re-fit. The fit prints a lot at once (the *Bound reached* warning, the emcee progress bar, the corner and acceptance plots), and the next sections take it one tier at a time." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "10", + "metadata": {}, + "outputs": [], + "source": [ + "mc = MC(\n", + " use_mc=1,\n", + " nwalkers=20, # >= 2 * (6 free + __lnsigma)\n", + " steps=6000, # > 50x the measured autocorrelation time (~80 here)\n", + " burn=600, # discard the walk-in\n", + " thin=1,\n", + " sigma_ini=sigma_base, # start the sampled noise scale at the known level\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "# one fit, all three methods: leastsq stderr + profiled CIs + MCMC posterior\n", + "file.fit_baseline(model_name='base', stages=2, try_ci=1, mc_settings=mc)" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "### 2.1. Tier 1 — `stderr`: the Free Error Bar\n", + "\n", + "Every `leastsq` fit reports a `stderr` per parameter, from the covariance matrix (inverse Hessian) at the minimum. It carries two assumptions:\n", + "\n", + "1. **The χ² surface is quadratic near the minimum.** Always true *close enough* to the minimum; the question is whether ±1σ is still *close*.\n", + "2. **The noise scale is right.** An unweighted fit can't know σ, so lmfit rescales the covariance to force χ²_red = 1 — that is, it estimates σ from the fit's own residuals, which only holds if the model is correct. That circularity is why the gate in section 1 comes first.\n", + "\n", + "`stderr` is also **conditional**: it tells you how well a parameter is determined *if its correlated partners cooperate*. `get_correlations` shows which parameters are correlated; when they are strongly correlated, the real uncertainty is larger than `stderr` suggests ([`04_parameter_profiles`](../04_parameter_profiles/example.ipynb) has the extreme case: a tiny `stderr` on a degeneracy ridge)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "# stderr is the free byproduct of the leastsq covariance (one row per par)\n", + "file.get_fit_results(fit_type='baseline')[['name', 'value', 'stderr', 'vary']]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "# stderr is conditional: the correlation matrix shows who is entangled\n", + "file.get_correlations(fit_type='baseline').round(2)" + ] + }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "### 2.2. Tier 2 — `try_ci=1`: Profiled Confidence Intervals\n", + "\n", + "`try_ci=1` runs `lmfit.conf_interval`: it walks each parameter away from the optimum, re-optimizing all the others, until the fit degrades past an F-test threshold. No quadratic assumption, and the intervals come out asymmetric, reported at the levels in `ci_sigmas` (default `[1, 2, 3]`).\n", + "\n", + "The fit above printed a `Bound reached` warning, and that is tier 2's failure mode. The Lorentzian fraction `GLP_01_m` sits against its hard lower bound at 0, so its −3σ excursion runs into the bound: lmfit warns `Bound reached with prob(GLP_01_m=0) ... < max(sigmas)` and reports `-inf` for that entry. A profiled CI isn't defined past a parameter bound. This is what the `try_ci=0 # see 12_uncertainty_mcmc` comments in the other notebooks were avoiding, and the MCMC posterior in the next section handles the same bound without breaking." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "# tier 2: the profiled CI table (note the -inf where GLP_01_m hit its 0 bound)\n", + "ci_table = file.get_conf_intervals(fit_type='baseline')\n", + "ci_table" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "### 2.3. Tier 3 — MCMC: Reading the Posterior\n", + "\n", + "MCMC isn't a fit; it samples the posterior around the converged solution, so correlations, asymmetries, and pile-ups at bounds all show up directly. `get_mcmc` returns the sampled chain, the per-walker acceptance fractions, and the posterior quantile table.\n", + "\n", + "- **Acceptance fraction** ≈ 0.2–0.5 means the walkers are mixing well.\n", + "- **The sampled noise scale** (`__lnsigma`) should match the model-free σ from section 1 — the posterior calibrates it rather than trusting our estimate.\n", + "- **The corner plot** (redrawn below from the chain) shows the pairwise marginals: tilted ellipses are correlations, and `GLP_01_m` piles up against its 0 bound instead of returning tier 2's `-inf`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "mcmc = file.get_mcmc(fit_type='baseline')\n", + "\n", + "# chain health + self-calibrated noise scale (should match sigma_base)\n", + "print(f\"acceptance fraction: {mcmc.acceptance_fraction.mean():.2f} (0.2-0.5)\")\n", + "sigma_sampled = float(np.exp(mcmc.flatchain['__lnsigma']).median())\n", + "print(f\"sampled noise scale: {sigma_sampled:.3f} (sigma_base = {sigma_base:.3f})\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "# tier 3: the posterior quantile table\n", + "mcmc.table" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "20", + "metadata": {}, + "outputs": [], + "source": [ + "# corner plot regenerated from the chain (it also appeared at the fit above)\n", + "corner.corner(mcmc.flatchain, labels=list(mcmc.flatchain.columns));" + ] + }, + { + "cell_type": "markdown", + "id": "21", + "metadata": {}, + "source": [ + "## 3. The Three Tiers Side by Side — Checked Against the Truth\n", + "\n", + "One row per free parameter: the ±1σ half-widths from all three tiers, the truth value from `data/models_energy_truth.yaml`, and the **pull** `(fit − truth)/stderr`.\n", + "\n", + "Two things to check:\n", + "\n", + "1. **Where the posterior is Gaussian and the bounds are far away, all three tiers agree** — `stderr`, the profiled CI, and the MCMC quantiles give the same ±1σ. When that happens, the cheapest tier is all you need.\n", + "2. **The pulls are O(1).** All six parameters land within about ±1σ of the truth, so the error bars are *calibrated*: they cover the true values at the rate they claim, not merely self-consistently. (One six-parameter draw is a spot check, not a proof, but a pull of 5 would tell you something is off.)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "22", + "metadata": {}, + "outputs": [], + "source": [ + "# truth values, read via ruamel (the project's YAML stack, same as load_model)\n", + "# so scientific-notation scalars like 8E-2 parse as floats.\n", + "t = YAML(typ='safe').load(\n", + " Path('../01_basic_fitting/data/models_energy_truth.yaml')\n", + ")['base']\n", + "truth = {f'LinBack_{k}': v[0] for k, v in t['LinBack'].items()}\n", + "truth |= {f'GLP_01_{k}': v[0] for k, v in t['GLP'].items()}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "23", + "metadata": {}, + "outputs": [], + "source": [ + "# one row per free model parameter: each tier's 1-sigma half-width, the truth,\n", + "# and the pull. All three tiers come from the one baseline fit.\n", + "fit_df = file.get_fit_results(fit_type='baseline').set_index('name')\n", + "ci_1s = one_sigma_halfwidth(ci_table)\n", + "mcmc_1s = one_sigma_halfwidth(mcmc.table)\n", + "rows = [\n", + " {\n", + " 'parameter': name,\n", + " 'truth': truth[name],\n", + " 'fit': row['value'],\n", + " 'stderr': row['stderr'],\n", + " 'ci_1sigma': ci_1s[name],\n", + " 'mcmc_1sigma': mcmc_1s[name],\n", + " 'pull': (row['value'] - truth[name]) / row['stderr'],\n", + " }\n", + " for name, row in fit_df.iterrows()\n", + " if row['vary'] and name in truth\n", + "]\n", + "pd.DataFrame(rows).round(4)" + ] + }, + { + "cell_type": "markdown", + "id": "24", + "metadata": {}, + "source": [ + "## 4. Scaling Up: MCMC on the 2D Fit — and Its Convergence Diagnostics\n", + "\n", + "The same call works on the global 2D fit; only the cost changes, since every posterior sample now evaluates the full 2D model. To keep the notebook fast we run a **deliberately short chain** and use it to read the convergence diagnostics:\n", + "\n", + "- emcee prints *\"The chain is shorter than 50 times the integrated autocorrelation time\"* and lists τ per parameter — to trust the chain you'd need `steps ≥ 50×τ` (several thousand here).\n", + "- An unconverged chain shows up as **posterior quantiles much wider than `stderr`**: the walkers are still spreading out and haven't settled onto the posterior yet.\n", + "\n", + "Note `sigma_ini=sigma_est` here (the per-slice noise, not averaged): the 2D fit sees the raw data, not the averaged baseline." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "25", + "metadata": {}, + "outputs": [], + "source": [ + "mc_2d = MC(\n", + " use_mc=1,\n", + " nwalkers=20,\n", + " steps=500, # deliberately short — watch the diagnostics\n", + " burn=100,\n", + " thin=1,\n", + " sigma_ini=sigma_est, # per-slice noise: the 2D fit sees unaveraged data\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "26", + "metadata": {}, + "outputs": [], + "source": [ + "# same call, global 2D model — every posterior sample evaluates the full 2D fit.\n", + "file.fit_2d(model_name='2D', stages=1, try_ci=0, mc_settings=mc_2d)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "27", + "metadata": {}, + "outputs": [], + "source": [ + "mcmc_2d = file.get_mcmc(fit_type='2d')\n", + "print(f\"acceptance fraction: {mcmc_2d.acceptance_fraction.mean():.2f} (0.2-0.5)\")\n", + "sigma_2d = float(np.exp(mcmc_2d.flatchain['__lnsigma']).median())\n", + "print(f\"sampled noise scale: {sigma_2d:.3f} (sigma_est = {sigma_est:.3f})\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "28", + "metadata": {}, + "outputs": [], + "source": [ + "# unconverged-chain symptom: MCMC 1-sigma half-widths well above stderr.\n", + "stderr_2d = file.get_fit_results(fit_type='2d').set_index('name')['stderr']\n", + "mcmc_2d_1s = one_sigma_halfwidth(mcmc_2d.table)\n", + "for name in ('GLP_01_x0', 'GLP_01_x0_expFun_01_tau'):\n", + " print(\n", + " f\"{name}: stderr {stderr_2d[name]:.4f} vs \"\n", + " f\"MCMC 1-sigma {mcmc_2d_1s[name]:.4f}\"\n", + " )" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "29", + "metadata": {}, + "outputs": [], + "source": [ + "# Validity gate for the 2D model (sigma-calibrated chi2_red ~ 1.2).\n", + "file.compare_models(fit_type='2d')[\n", + " ['model', 'fit_type', 'chi2_red_raw', 'sigma_eff', 'chi2_red']\n", + "].tail(1)" + ] + }, + { + "cell_type": "markdown", + "id": "30", + "metadata": {}, + "source": [ + "## Tips for Uncertainty Estimation\n", + "\n", + "**Before any error bar**\n", + "- Check the gate: σ-calibrated `chi2_red ≈ 1` (register σ with `file.set_sigma(...)`). An error bar on a model with structured residuals describes scatter around the wrong answer.\n", + "\n", + "**One fit, all tiers**\n", + "- A single `fit_baseline(stages=2, try_ci=1, mc_settings=mc)` produces all three tiers; read them back with `get_fit_results` / `get_correlations` (tier 1), `get_conf_intervals` (tier 2), and `get_mcmc` (tier 3).\n", + "\n", + "**Tier 1 — `stderr`**\n", + "- Free and usually right, *when* the posterior is Gaussian, bounds are far, and correlations are mild. Check `get_correlations(...)` before trusting it.\n", + "\n", + "**Tier 2 — `try_ci=1`**\n", + "- `ci_sigmas=[1, 2, 3]` sets the reported levels (in σ units, not the noise σ).\n", + "- A *Bound reached* warning or `-inf` entry means the profiled interval ran into a parameter bound — undefined there, not zero. Switch to MCMC for those parameters.\n", + "- Needs ≥ 2 varying parameters (hence `try_ci=0` in single-parameter SbS fits).\n", + "\n", + "**Tier 3 — MCMC**\n", + "- `nwalkers ≥ 2 × (n_free + 1)`; the +1 is the sampled noise scale `__lnsigma`.\n", + "- Set `sigma_ini` to the known/estimated noise level, and remember averaged data (baselines) has σ/√N_avg.\n", + "- Chain length: `steps ≥ 50×τ` (emcee prints τ and warns); acceptance 0.2–0.5; `burn` ≈ 10% of steps. Production posteriors: `steps=5000+`.\n", + "- Read the corner plot to diagnose: tilted ellipses are correlations; a pile-up at a bound is where tier 2 returned `-inf`.\n", + "\n", + "## Next Steps\n", + "\n", + "- σ machinery, `chi2_red` calibration, and model selection: [`10_model_comparison`](../10_model_comparison/example.ipynb)\n", + "- Persisting results — `conf_ci` tables and MCMC chains ride along in saved slots: [`11_save_load_export`](../11_save_load_export/example.ipynb)\n", + "- The underlying fit workflow: [`01_basic_fitting`](../01_basic_fitting/example.ipynb)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/20_multi_file_independent_fit/example.ipynb b/examples/fitting_workflows/20_multi_file_independent_fit/example.ipynb new file mode 100644 index 0000000..3af33a3 --- /dev/null +++ b/examples/fitting_workflows/20_multi_file_independent_fit/example.ipynb @@ -0,0 +1,239 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Fit Multiple Files Independently\n", + "\n", + "Fit six datasets with the same model, each on its own — no parameters tied across files. This is the bridge between single-file fitting (`01_basic_fitting`) and shared multi-file fitting (`21_multi_file_shared_fit`): the setup is shared, the fits are not.\n", + "\n", + "Running this through a `Project` instead of a hand-rolled `for file in files:` loop buys four things — setup applied once, a single coherent export tree, one-call cross-file comparison, and one portable HDF5 archive — each of which shows up in the workflow below.\n", + "\n", + "**Workflow:**\n", + "\n", + "1. Load six files into one Project\n", + "2. Shared setup across all files (fit limits, baseline window, model)\n", + "3. Per-file baseline fits\n", + "4. Per-file 2D fits\n", + "5. Cross-file comparison\n", + "6. Export and archive the whole batch\n", + "\n", + "The data is the kicked-decay dataset from `21_multi_file_shared_fit` (6 files, `expFun A` from 5 down to 0.1), loaded here by relative path to avoid duplication." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "## 1. Load Six Files Into One Project" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3", + "metadata": {}, + "outputs": [], + "source": [ + "project = trspecfit.Project(path=Path.cwd(), name=\"per_file_batch\")\n", + "\n", + "# Data lives next door so we don't duplicate the 6 CSVs in this example dir.\n", + "data_root = project.path.parent / \"21_multi_file_shared_fit\" / \"data\"\n", + "\n", + "energy = np.loadtxt(data_root / \"energy.csv\")\n", + "time = np.loadtxt(data_root / \"time.csv\")\n", + "\n", + "shift_amplitudes = [5, 2, 1, 0.5, 0.2, 0.1]\n", + "files = []\n", + "for i, amp in enumerate(shift_amplitudes, start=1):\n", + " file_data = np.loadtxt(data_root / f\"data_{i}.csv\", delimiter=\",\")\n", + " f = trspecfit.File(\n", + " parent_project=project,\n", + " path=f\"data_{i}\",\n", + " data=file_data,\n", + " energy=energy,\n", + " time=time,\n", + " )\n", + " files.append(f)\n", + " print(f\"File {i}: expFun A = {amp}, shape {file_data.shape}\")\n", + "\n", + "project.describe(detail=1)" + ] + }, + { + "cell_type": "markdown", + "id": "4", + "metadata": {}, + "source": [ + "## 2. Shared Setup Across All Files\n", + "\n", + "Same fit limits, same baseline window, same model loaded onto every file — one call each. This is the per-file boilerplate that a bare `for f in files: ...` loop would have to repeat." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5", + "metadata": {}, + "outputs": [], + "source": [ + "project.set_fit_limits(energy_limits=[5, 18], time_limits=[-20, 99])\n", + "project.define_baselines(time_start=0, time_stop=22, time_type=\"ind\")\n", + "project.load_models(model_yaml=\"models_energy.yaml\", model_info=\"base\")" + ] + }, + { + "cell_type": "markdown", + "id": "6", + "metadata": {}, + "source": [ + "## 3. Per-File Baseline Fits\n", + "\n", + "`project.fit_baselines` is a thin loop over `file.fit_baseline` — each baseline is fit independently. It is **not** a shared fit; only the setup is shared." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "project.fit_baselines(model_name=\"base\", stages=2)" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## 4. Per-File 2D Fits\n", + "\n", + "For the 2D step we deliberately use a per-file loop (`for f in files: f.fit_2d(...)`) instead of `project.fit_2d(...)`. The latter is the **shared-parameter** path (notebook `21_multi_file_shared_fit`); here we want every file's `tau`, `SD`, `A` fit independently.\n", + "\n", + "The 2D YAML uses `vary: project/file/static` strings (carried over from notebook 21). For per-file fits those are reduced to a simple True/False vary level (`project` and `file` both → True; `static` → False), so the same YAML works in either workflow." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "project.load_models(model_yaml=\"models_energy.yaml\", model_info=\"2D\")\n", + "project.add_time_dependences(\n", + " target_model=\"2D\",\n", + " target_parameter=\"GLP_01_x0\",\n", + " dynamics_yaml=\"models_time.yaml\",\n", + " dynamics_model=\"MonoExpPosIRF\",\n", + ")\n", + "\n", + "for f in files:\n", + " f.fit_2d(model_name=\"2D\", stages=2)" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "## 5. Cross-File Comparison\n", + "\n", + "Omit `file=` to survey the whole batch: `project.results.compare_models(fit_type=\"2d\")` reads `_fit_history` (no disk I/O) and returns one row per `(file, model, fit_type)` slot. The `file=` filter is single-target — pass one file name or `File` to zoom into one row; iterate to inspect a subset.\n", + "\n", + "With one model and one fit type per file, the comparison effectively becomes a **per-file fit-quality survey**: which files fit best and which carry the largest residuals. Per-file parameter values aren't in this table — pull them from each fit-result object, or a loaded archive via `loaded.get(...)`. For a true model-vs-model comparison see `10_model_comparison`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "project.results.compare_models(fit_type=\"2d\")" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "## 6. Export and Archive the Whole Batch\n", + "\n", + "Two methods, two audiences:\n", + "\n", + "- **`project.export_fits()` → CSV + PNG tree.** One coherent directory rooted at `//__/...` — easier to diff or zip than N per-file dumps. One-way; no `load` counterpart.\n", + "- **`project.save_fits()` → single HDF5 archive.** Lossless, σ-snapshot included, round-trips back into trspecfit via `FitResults.load`.\n", + "\n", + "Both calls honor the same `(file, model, fit_type)` filters as `compare_models` — pass them when you want to ship a subset instead of the whole batch. See [`11_save_load_export`](../11_save_load_export/example.ipynb) for the filtered-export and round-trip details." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "project.export_fits(\"batch_export\", overwrite=True)\n", + "project.save_fits(\"batch.fit.h5\", overwrite=True)\n", + "\n", + "loaded = trspecfit.FitResults.load(\"batch.fit.h5\")\n", + "print(loaded)\n", + "print(\"\\nfiles: \", loaded.files())\n", + "print(\"models: \", loaded.models())" + ] + }, + { + "cell_type": "markdown", + "id": "14", + "metadata": {}, + "source": [ + "## Tips\n", + "\n", + "- **Choose the right `Project` method.** `project.fit_baselines()` and `project.load_models()` are setup helpers — loops that share boilerplate. `project.fit_2d()` is a true shared-parameter fit (see `21_multi_file_shared_fit`). Use a bare `for f in files: f.fit_2d(...)` loop for independent 2D fits, as shown here.\n", + "- **Survey vs zoom.** `compare_models()` with no `file=` returns one row per slot across the whole project — the cross-file survey. `compare_models(file=name)` filters to one file (single-target only; loop to inspect a subset).\n", + "- **Next step:** if any subset of parameters *should* be shared across files (instrument response, decay constants), graduate to `21_multi_file_shared_fit` — the YAMLs already use the `vary: project/file/static` flags that drive `project.fit_2d()`." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv (3.12.3)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fitting_workflows/05_project_level_fitting/models_energy.yaml b/examples/fitting_workflows/20_multi_file_independent_fit/models_energy.yaml similarity index 100% rename from examples/fitting_workflows/05_project_level_fitting/models_energy.yaml rename to examples/fitting_workflows/20_multi_file_independent_fit/models_energy.yaml diff --git a/examples/fitting_workflows/05_project_level_fitting/models_time.yaml b/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml similarity index 82% rename from examples/fitting_workflows/05_project_level_fitting/models_time.yaml rename to examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml index cc8f89a..ceac58f 100644 --- a/examples/fitting_workflows/05_project_level_fitting/models_time.yaml +++ b/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml @@ -7,5 +7,5 @@ MonoExpPosIRF: expFun: A: [5, file, 0, 15] tau: [10, project, 1, 100] - t0: [0, False, 0, 1] - y0: [0, False, 0, 1] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/05_project_level_fitting/project.yaml b/examples/fitting_workflows/20_multi_file_independent_fit/project.yaml similarity index 100% rename from examples/fitting_workflows/05_project_level_fitting/project.yaml rename to examples/fitting_workflows/20_multi_file_independent_fit/project.yaml diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_1.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_1.csv new file mode 100644 index 0000000..1b89c32 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_1.csv @@ -0,0 +1,98 @@ 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diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_2.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_2.csv new file mode 100644 index 0000000..c2a7994 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_2.csv @@ -0,0 +1,98 @@ 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diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_3.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_3.csv new file mode 100644 index 0000000..f72aa16 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_3.csv @@ -0,0 +1,98 @@ 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diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_4.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_4.csv new file mode 100644 index 0000000..0360e2e --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_4.csv @@ -0,0 +1,98 @@ 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diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_5.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_5.csv new file mode 100644 index 0000000..85b0c5b --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_5.csv @@ -0,0 +1,98 @@ 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diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/data_6.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_6.csv new file mode 100644 index 0000000..21a2766 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/data_6.csv @@ -0,0 +1,98 @@ 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 diff --git a/examples/fitting_workflows/05_project_level_fitting/data/energy.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/energy.csv similarity index 100% rename from examples/fitting_workflows/05_project_level_fitting/data/energy.csv rename to examples/fitting_workflows/21_multi_file_shared_fit/data/energy.csv diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/generate_data.ipynb b/examples/fitting_workflows/21_multi_file_shared_fit/data/generate_data.ipynb new file mode 100644 index 0000000..ac8f331 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/generate_data.ipynb @@ -0,0 +1,198 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Generate Synthetic Data for Shared-Parameter Fitting\n", + "\n", + "Generate multiple datasets that share the same spectral model but differ in the\n", + "amplitude of the time-dependent peak shift. This simulates a common experimental\n", + "scenario where identical samples are measured at different pump fluences or\n", + "excitation intensities.\n", + "\n", + "**Ground truth model:**\n", + "- GLP peak + linear background (`LinBack`)\n", + "- Time dependence: exponential shift of peak position (`expFun` + `gaussCONV` IRF)\n", + "- 6 datasets with `expFun A`: `[5, 2, 1, 0.5, 0.2, 0.1]`\n", + "- All other parameters identical across files" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import numpy as np\n", + "import trspecfit" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 1. Define Ground Truth Model\n", + "\n", + "Build a 2D model (energy + time) from YAML files. The `models_energy_truth.yaml`\n", + "and `models_time_truth.yaml` files define the ground truth parameters." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "project = trspecfit.Project(path=os.getcwd())\n", + "\n", + "energy = np.arange(0, 20, 0.1)\n", + "time = np.concatenate([\n", + " np.arange(-20, 5, 0.5), # fine steps around t0\n", + " np.arange(5, 100, 2.0), # coarser for the decay tail\n", + "])\n", + "\n", + "file = trspecfit.File(\n", + " parent_project=project,\n", + " energy=energy,\n", + " time=time,\n", + ")\n", + "\n", + "# Load energy model\n", + "file.load_model(\n", + " model_yaml='models_energy_truth.yaml',\n", + " model_info='single_peak',\n", + ")\n", + "\n", + "# Add time dependence to peak position\n", + "file.add_time_dependence(\n", + " target_model='single_peak',\n", + " target_parameter='GLP_01_x0',\n", + " dynamics_yaml='models_time_truth.yaml',\n", + " dynamics_model=['MonoExpPosIRF'],\n", + ")\n", + "\n", + "file.describe_model()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 2. Generate Datasets at Different Shift Amplitudes\n", + "\n", + "For each amplitude, update the `expFun A` parameter (peak shift magnitude),\n", + "simulate noisy data, and save to CSV. The axes are shared across all files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "amplitudes = [5, 2, 1, 0.5, 0.2, 0.1]\n", + "\n", + "# Save shared axes (once)\n", + "np.savetxt('energy.csv', energy)\n", + "np.savetxt('time.csv', time)\n", + "\n", + "for i, amp in enumerate(amplitudes, start=1):\n", + " # Update shift amplitude\n", + " model = file.model_active\n", + " model.update_value(\n", + " new_par_values=[amp],\n", + " par_select=['GLP_01_x0_expFun_01_A'],\n", + " )\n", + "\n", + " # Simulate with photon counting noise\n", + " sim = trspecfit.Simulator(\n", + " model=model,\n", + " detection='photon_counting',\n", + " counts_per_delay=5000,\n", + " seed=42 + i,\n", + " )\n", + " _clean, noisy, _noise = sim.simulate_2d()\n", + "\n", + " # Save data\n", + " np.savetxt(f'data_{i}.csv', noisy, delimiter=',')\n", + " print(f'data_{i}.csv | expFun A = {amp:6.3f} | shape {noisy.shape}')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 3. Quick Visual Check\n", + "\n", + "Plot the strongest and weakest datasets side by side." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "\n", + "fig, axes = plt.subplots(1, 2, figsize=(12, 4))\n", + "\n", + "d1 = np.loadtxt('data_1.csv', delimiter=',')\n", + "d6 = np.loadtxt('data_6.csv', delimiter=',')\n", + "\n", + "im0 = axes[0].pcolormesh(energy, time, d1, shading='auto')\n", + "axes[0].set_title(f'expFun A = {amplitudes[0]}')\n", + "axes[0].set_xlabel('Energy')\n", + "axes[0].set_ylabel('Time')\n", + "plt.colorbar(im0, ax=axes[0])\n", + "\n", + "im1 = axes[1].pcolormesh(energy, time, d6, shading='auto')\n", + "axes[1].set_title(f'expFun A = {amplitudes[-1]}')\n", + "axes[1].set_xlabel('Energy')\n", + "axes[1].set_ylabel('Time')\n", + "plt.colorbar(im1, ax=axes[1])\n", + "\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Ground Truth Parameters\n", + "\n", + "| Parameter | Value | Description |\n", + "|-----------|-------|-------------|\n", + "| `LinBack m` | 0.4 | Background slope |\n", + "| `LinBack b` | 0.0 | Background intercept |\n", + "| `LinBack xStart` | 0 | Background start |\n", + "| `LinBack xStop` | 20 | Background stop |\n", + "| `GLP A` | 10 | Peak amplitude |\n", + "| `GLP x0` | 10 | Peak center |\n", + "| `GLP F` | 1.0 | Peak width |\n", + "| `GLP m` | 0.3 | Mixing (Gauss/Lorentz) |\n", + "| `gaussCONV SD` | 3 | IRF width |\n", + "| `expFun A` | varies | Shift amplitude |\n", + "| `expFun tau` | 50 | Decay time constant |\n", + "| `expFun t0` | 0 | Time zero |\n", + "| `expFun y0` | 0 | Offset |" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "name": "python", + "version": "3.12.0" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/examples/fitting_workflows/05_project_level_fitting/data/models_energy_truth.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/data/models_energy_truth.yaml similarity index 100% rename from examples/fitting_workflows/05_project_level_fitting/data/models_energy_truth.yaml rename to examples/fitting_workflows/21_multi_file_shared_fit/data/models_energy_truth.yaml diff --git a/examples/fitting_workflows/05_project_level_fitting/data/models_time_truth.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml similarity index 100% rename from examples/fitting_workflows/05_project_level_fitting/data/models_time_truth.yaml rename to examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml diff --git a/examples/fitting_workflows/05_project_level_fitting/data/time.csv b/examples/fitting_workflows/21_multi_file_shared_fit/data/time.csv similarity index 79% rename from examples/fitting_workflows/05_project_level_fitting/data/time.csv rename to examples/fitting_workflows/21_multi_file_shared_fit/data/time.csv index b4596a3..ac33912 100644 --- a/examples/fitting_workflows/05_project_level_fitting/data/time.csv +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/time.csv @@ -1,3 +1,23 @@ +-2.000000000000000000e+01 +-1.950000000000000000e+01 +-1.900000000000000000e+01 +-1.850000000000000000e+01 +-1.800000000000000000e+01 +-1.750000000000000000e+01 +-1.700000000000000000e+01 +-1.650000000000000000e+01 +-1.600000000000000000e+01 +-1.550000000000000000e+01 +-1.500000000000000000e+01 +-1.450000000000000000e+01 +-1.400000000000000000e+01 +-1.350000000000000000e+01 +-1.300000000000000000e+01 +-1.250000000000000000e+01 +-1.200000000000000000e+01 +-1.150000000000000000e+01 +-1.100000000000000000e+01 +-1.050000000000000000e+01 -1.000000000000000000e+01 -9.500000000000000000e+00 -9.000000000000000000e+00 diff --git a/examples/fitting_workflows/05_project_level_fitting/example.ipynb b/examples/fitting_workflows/21_multi_file_shared_fit/example.ipynb similarity index 56% rename from examples/fitting_workflows/05_project_level_fitting/example.ipynb rename to examples/fitting_workflows/21_multi_file_shared_fit/example.ipynb index c45f4f2..ec11e96 100644 --- a/examples/fitting_workflows/05_project_level_fitting/example.ipynb +++ b/examples/fitting_workflows/21_multi_file_shared_fit/example.ipynb @@ -4,10 +4,10 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Project-Level Fitting\n", + "# Fit Multiple Files with Shared Parameters\n", "\n", - "This notebook demonstrates project-level fitting, where multiple datasets are\n", - "fitted simultaneously with shared and independent parameters.\n", + "This notebook fits multiple datasets simultaneously, sharing some parameters\n", + "across all files while fitting others independently per file.\n", "\n", "**Example System:**\n", "- 6 datasets with identical spectral model (GLP + linear background)\n", @@ -23,8 +23,9 @@ "**Workflow:**\n", "1. Load all datasets into a single Project\n", "2. Fit baseline for each file\n", - "3. Load 2D models with project/file/static vary levels\n", - "4. Run `project.fit_2d()` to fit all files simultaneously" + "3. Load 2D models with project/file/static vary levels and
\n", + " run `project.fit_2d()` to fit all files simultaneously\n", + "4. Compare fit results to known truth used to create synthetic data" ] }, { @@ -33,7 +34,8 @@ "metadata": {}, "outputs": [], "source": [ - "import os\n", + "from pathlib import Path\n", + "\n", "import numpy as np\n", "import trspecfit" ] @@ -54,7 +56,7 @@ "metadata": {}, "outputs": [], "source": [ - "project = trspecfit.Project(path=os.getcwd())\n", + "project = trspecfit.Project(path=Path.cwd())\n", "\n", "data_folder = 'data'\n", "energy = np.loadtxt(project.path / data_folder / 'energy.csv')\n", @@ -82,7 +84,9 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## 2. Define Fitting Region and Baseline\n", + "## 2. Fit Baseline Spectra\n", + "\n", + "### 2.1. Define Fitting Region and Baseline\n", "\n", "Set energy and time limits, then define the baseline (ground state) spectrum\n", "for all files at once." @@ -97,18 +101,18 @@ "# Set fitting limits (same for all files)\n", "project.set_fit_limits(\n", " energy_limits=[5, 18],\n", - " time_limits=[-10, 99],\n", + " time_limits=[-20, 99],\n", ")\n", "\n", "# Define baseline from early time points (before dynamics onset)\n", - "project.define_baselines(time_start=0, time_stop=12, time_type='ind')" + "project.define_baselines(time_start=0, time_stop=22, time_type='ind')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 3. Fit Baseline\n", + "### 2.2. Fit Baseline\n", "\n", "Load a baseline model and fit it on every file. Since the spectral shape is\n", "identical across files (only the time-dependent shift differs), the baseline\n", @@ -124,15 +128,15 @@ "# Load baseline model onto all files\n", "project.load_models(model_yaml='models_energy.yaml', model_info='base')\n", "\n", - "# Fit baselines\n", - "project.fit_baselines(model_name='base', stages=2)" + "# Fit baselines (try_ci=0 skips confidence intervals: see 12_uncertainty_mcmc)\n", + "project.fit_baselines(model_name='base', stages=2, try_ci=0)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## 4. Global 2D Fitting\n", + "## 3. Global 2D Fitting\n", "\n", "Load the 2D model, add time dependence, and fit all files simultaneously.\n", "\n", @@ -166,6 +170,67 @@ "# Fit all files simultaneously\n", "project.fit_2d(model_name='2D', stages=2)" ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 4. Shared vs. Per-File Parameters\n", + "\n", + "The `vary` levels are the whole point — confirm them in the fit output.\n", + "`file.get_fit_results(fit_type=\"2d\")` returns one row per parameter; below we\n", + "collect the three dynamics parameters for every file into one table.\n", + "\n", + "- **`SD` and `tau` are `\"project\"`** — fit once, shared across all files, so\n", + " their columns are *identical* down every row.\n", + "- **`A` is `\"file\"`** — fit independently per file, so its column varies row to\n", + " row and tracks the known shift amplitudes.\n", + "\n", + "Truth: shared `SD = 3`, `tau = 50`; per-file `A = [5, 2, 1, 0.5, 0.2, 0.1]`\n", + "(`data/models_time_truth.yaml`)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "\n", + "# vary level per parameter: \"project\" = shared (fit once), \"file\" = independent\n", + "rows = []\n", + "for f, A_truth in zip(files, shift_amplitudes):\n", + " vals = f.get_fit_results(fit_type=\"2d\").set_index(\"name\")[\"value\"]\n", + " rows.append(\n", + " {\n", + " \"file\": f.name,\n", + " \"SD (project)\": vals[\"GLP_01_x0_gaussCONV_SD\"],\n", + " \"tau (project)\": vals[\"GLP_01_x0_expFun_01_tau\"],\n", + " \"A (file)\": vals[\"GLP_01_x0_expFun_01_A\"],\n", + " \"A truth\": A_truth,\n", + " }\n", + " )\n", + "\n", + "pd.DataFrame(rows).set_index(\"file\").round(3)" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "## Tips\n", + "\n", + "- **`vary` levels live in the YAML, not the code.** `project` / `file` / `static` on each parameter decide what is shared, fit per-file, or frozen from the baseline — reshape the sharing scheme by editing `models_time.yaml`, no code change.\n", + "- **`project.fit_2d()` is a true joint fit.** Every file enters one residual; `project` parameters resolve to a single shared value, `file` parameters to one per file. Contrast `20_multi_file_independent_fit`, which fits each file separately.\n", + "- **Static energy parameters come from the baseline.** The energy model is all `static`, so the ground-state shape is frozen per file and only the time dynamics are fit in 2D.\n", + "\n", + "## Next Steps\n", + "\n", + "- [`20_multi_file_independent_fit`](../20_multi_file_independent_fit/example.ipynb) — the independent-fit counterpart, no shared parameters.\n", + "- [`12_uncertainty_mcmc`](../12_uncertainty_mcmc/example.ipynb) — put error bars on these shared and per-file parameters." + ] } ], "metadata": { diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/models_energy.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/models_energy.yaml new file mode 100644 index 0000000..0f6db00 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/models_energy.yaml @@ -0,0 +1,32 @@ +# use these models to describe the energy-dependent data +# (available functions info: /src/trspecfit/functions/energy.py) + +# ground state (most parameters should be able to vary) +base: + LinBack: + m: [1E-2, True, -1, 1] + b: [0, True, -5, 5] + xStart: [0, False] + xStop: [20, False] + GLP: + A: [12, True, 5, 15] + x0: [8, True, 5, 15] + F: [1.5, True, 0.75, 2.5] + m: [0.3, True, 0, 1] + +# 2D model for project-level fitting +# vary field uses "project" / "file" / "static" strings +# - "project": shared across all files (fitted once) +# - "file": independent per file (fitted separately) +# - "static": fixed (not fitted), set from baseline +2D: + LinBack: + m: [1E-2, static, -1, 1] + b: [0, static, -5, 5] + xStart: [0, False] + xStop: [20, False] + GLP: + A: [12, static, 5, 15] + x0: [8, static, 5, 15] + F: [1.5, static, 0.75, 2.5] + m: [0.3, static, 0, 1] diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/models_time.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/models_time.yaml new file mode 100644 index 0000000..ceac58f --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/models_time.yaml @@ -0,0 +1,11 @@ +# use these models to add time-dependence to a parameter in a 2D model +# (available functions info: /src/trspecfit/functions/time.py) + +MonoExpPosIRF: + gaussCONV: + SD: [5, project, 0, 10] + expFun: + A: [5, file, 0, 15] + tau: [10, project, 1, 100] + t0: [0, False] + y0: [0, False] diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/project.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/project.yaml new file mode 100644 index 0000000..6920a80 --- /dev/null +++ b/examples/fitting_workflows/21_multi_file_shared_fit/project.yaml @@ -0,0 +1,25 @@ +# Project configuration for project-level fitting example + +# Display settings +show_output: 1 + +# Auto-export side effects (CSV/PNG written at fit completion) are off here so +# this notebook produces no surprise files on disk. Saving, loading, and +# exporting fits is the subject of the 11_save_load_export notebook. +auto_export: False + +# Axis labels +e_label: 'Energy (arb. units)' +t_label: 'Time (arb. units)' +z_label: 'Intensity (arb. units)' + +# Plot settings +x_dir: 'def' +x_type: 'lin' +y_dir: 'def' +y_type: 'lin' +z_colormap: 'viridis' +z_type: 'lin' +dpi_plt: 100 +dpi_save: 300 +res_mult: 5 diff --git a/examples/fitting_workflows/README.md b/examples/fitting_workflows/README.md new file mode 100644 index 0000000..c70647b --- /dev/null +++ b/examples/fitting_workflows/README.md @@ -0,0 +1,54 @@ +# Fitting Workflows + +Track-based, not linear. Pick the notebook that matches what you're trying to +do; each one is self-contained. + +## Numeric-block legend + +- **0x — single-file fitting skills.** One file at a time. Start here if you + have one processed dataset. +- **1x — post-fit work.** Model comparison, archive save/load, CSV/PNG export, + MCMC uncertainty. Use after you have a fit to compare, ship, or characterize. +- **2x — multi-file workflows.** Several files in one project, with or without + shared parameters. + +The numbering restarts at the next block boundary as new notebooks are added. + +## Notebooks + +| Notebook | What you learn | +|----------|----------------| +| [`01_basic_fitting`](01_basic_fitting/) | Load data, define a model, fit baseline + 2D, visualize results. | +| [`02_dependent_parameters`](02_dependent_parameters/) | Link parameters with expressions (e.g. spin-orbit doublets). | +| [`03_multi_cycle_dynamics`](03_multi_cycle_dynamics/) | Multi-cycle dynamics with subcycles and frequency. | +| [`04_parameter_profiles`](04_parameter_profiles/) | Depth-dependent parameters with profile functions (single or combined with time-dependence). | +| [`10_model_comparison`](10_model_comparison/) | Compare two models on the same file (baseline, slice-by-slice, 2D). | +| [`11_save_load_export`](11_save_load_export/) | `FitResults` HDF5 round-trip, CSV/PNG export, "ship just the winners". | +| [`12_uncertainty_mcmc`](12_uncertainty_mcmc/) | Three tiers of parameter uncertainty — `stderr`, profiled CIs, and MCMC — checked against truth. | +| [`20_multi_file_independent_fit`](20_multi_file_independent_fit/) | Multi-file workspace, **per-file independent** fits (bridge to shared-parameter fitting). | +| [`21_multi_file_shared_fit`](21_multi_file_shared_fit/) | Multi-file workspace, **shared-parameter** fits across files. | + +## Choose your track + +- **Single processed file → fit:** `01_basic_fitting`. +- **Compare two models on one file:** `10_model_comparison`. +- **Save / load / export fit results (HDF5 or CSV/PNG):** `11_save_load_export`. +- **Estimate uncertainties with MCMC:** `12_uncertainty_mcmc`. +- **Many files, fit each independently:** `20_multi_file_independent_fit`. +- **Many files, shared parameters across them:** `21_multi_file_shared_fit`. +- **Synthetic / ML training data:** see [`../synthetic_data/`](../synthetic_data/). + +## Notebook layout + +Each notebook directory contains: + +- `example.ipynb` — the walkthrough. +- `data/` — input CSVs (where applicable; some notebooks generate data inline). +- `models_energy.yaml` / `models_time.yaml` / `models_profile.yaml` — model + definitions. +- `project.yaml` — project-level configuration (display, axis labels, plotting, + `auto_export`, etc.). + +**Exception — post-fit notebooks.** `11_save_load_export` and +`12_uncertainty_mcmc` have no model/`project.yaml` of their own; their preamble +`%run`s an upstream notebook (11 → 10, 12 → 01) to reuse its fits. diff --git a/examples/data_generation/simulator/example.ipynb b/examples/synthetic_data/01_simulator/example.ipynb similarity index 100% rename from examples/data_generation/simulator/example.ipynb rename to examples/synthetic_data/01_simulator/example.ipynb diff --git a/examples/data_generation/simulator/models_energy.yaml b/examples/synthetic_data/01_simulator/models_energy.yaml similarity index 100% rename from examples/data_generation/simulator/models_energy.yaml rename to examples/synthetic_data/01_simulator/models_energy.yaml diff --git a/examples/data_generation/simulator/models_time.yaml b/examples/synthetic_data/01_simulator/models_time.yaml similarity index 100% rename from examples/data_generation/simulator/models_time.yaml rename to examples/synthetic_data/01_simulator/models_time.yaml diff --git a/examples/data_generation/simulator/project.yaml b/examples/synthetic_data/01_simulator/project.yaml similarity index 100% rename from examples/data_generation/simulator/project.yaml rename to examples/synthetic_data/01_simulator/project.yaml diff --git a/examples/data_generation/ml_training/example.ipynb b/examples/synthetic_data/02_ml_training_data/example.ipynb similarity index 100% rename from examples/data_generation/ml_training/example.ipynb rename to examples/synthetic_data/02_ml_training_data/example.ipynb diff --git a/examples/data_generation/ml_training/models_energy.yaml b/examples/synthetic_data/02_ml_training_data/models_energy.yaml similarity index 100% rename from examples/data_generation/ml_training/models_energy.yaml rename to examples/synthetic_data/02_ml_training_data/models_energy.yaml diff --git a/examples/data_generation/ml_training/models_time.yaml b/examples/synthetic_data/02_ml_training_data/models_time.yaml similarity index 100% rename from examples/data_generation/ml_training/models_time.yaml rename to examples/synthetic_data/02_ml_training_data/models_time.yaml diff --git a/examples/data_generation/ml_training/project.yaml b/examples/synthetic_data/02_ml_training_data/project.yaml similarity index 100% rename from examples/data_generation/ml_training/project.yaml rename to examples/synthetic_data/02_ml_training_data/project.yaml diff --git a/pyproject.toml b/pyproject.toml index 1010117..284bb9a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "trspecfit" -version = "0.9.0" +version = "0.9.3" authors = [ {name = "Johannes Mahl", email = "johannes.a.mahl@gmail.com"}, ] @@ -54,6 +54,7 @@ dev = [ "pre-commit", "deptry", "mypy", + "nbformat", # used by scripts/normalize_notebooks.py (pre-commit hook) "nbstripout", "pytest", "pyright", @@ -127,11 +128,17 @@ pep621_dev_dependency_groups = ["dev"] # py-spy is a CLI tool invoked via shell (see benchmark skill), not imported [tool.deptry.per_rule_ignores] DEP002 = [ - "numdifftools", - "emcee", - "tqdm", - "ipykernel", - "jupyterlab", - "graphviz", + "numdifftools", + "emcee", + "tqdm", + "ipykernel", + "jupyterlab", + "graphviz", "py-spy", ] +# scripts/normalize_notebooks.py is dev-only tooling (pre-commit hook), +# so its dev-dep imports are intentional. deptry treats anything outside +# tests/ as runtime code by default and has no "dev source dir" knob. +DEP004 = [ + "nbformat", +] diff --git a/scripts/normalize_notebooks.py b/scripts/normalize_notebooks.py new file mode 100644 index 0000000..d0b8873 --- /dev/null +++ b/scripts/normalize_notebooks.py @@ -0,0 +1,66 @@ +""" +Normalize .ipynb cell sources to Jupyter's canonical list-of-strings shape. + +Runs as a pre-commit hook (see .pre-commit-config.yaml). Some tools — notably +Claude Code's NotebookEdit — write inserted/replaced cell sources as a single +JSON string with embedded ``\\n``, while Jupyter's canonical on-disk format is +a list with one element per line. The mixed representation makes ``git diff`` +render touched cells as a single blob change rather than line-by-line, which +compounds across many small notebook edits. + +This script renormalizes any string-sourced cells to the canonical shape and +relies on ``nbformat.write`` for the str → list-of-strings split (it writes +``"a\\nb\\n"`` as ``["a\\n", "b\\n"]`` and ``""`` as ``[]`` automatically), plus +the trailing-newline + key-order canonical formatting. + +A fast JSON-level pre-check decides whether the notebook needs any work at +all: ``nbformat.read`` collapses every cell source — list **or** string on +disk — to an in-memory Python ``str``, so we cannot tell from the parsed +object which cells were already canonical. We inspect the raw JSON instead +and skip the nbformat round-trip entirely when no cell sources are stored as +strings. That keeps mtime stable on already-canonical notebooks and avoids +churning the working tree on repeat pre-commit runs. +""" + +from __future__ import annotations + +import json +import sys +from pathlib import Path + +import nbformat + + +# +def normalize(path: Path) -> bool: + """Normalize one notebook in place; return True if anything changed.""" + + # Pre-check at the JSON layer. nbformat.read would mask the on-disk + # shape by collapsing every cell source to ``str``, so we can't decide + # from the parsed object whether the file needs work. Read the raw JSON + # cheaply and short-circuit when nothing is non-canonical. + with path.open(encoding="utf-8") as f: + raw = json.load(f) + if not any(isinstance(c.get("source"), str) for c in raw.get("cells", [])): + return False + + # At least one cell is stored as a JSON string. Round-trip through + # nbformat — its write path is what does the canonical splitting (incl. + # empty source -> ``[]``, not ``[""]``) plus trailing newline and key + # ordering. No per-cell munging needed here. + nb = nbformat.read(path, as_version=4) + nbformat.write(nb, path) + return True + + +# +def main(argv: list[str]) -> int: + for arg in argv: + normalize(Path(arg)) + # Exit 0 either way; pre-commit detects modified files on its own and + # fails the commit accordingly (same pattern as nbstripout / ruff format). + return 0 + + +if __name__ == "__main__": + raise SystemExit(main(sys.argv[1:])) diff --git a/src/trspecfit/fitlib.py b/src/trspecfit/fitlib.py index 0aae632..1cae54d 100644 --- a/src/trspecfit/fitlib.py +++ b/src/trspecfit/fitlib.py @@ -449,7 +449,7 @@ def fit_wrapper( par_names: list[str], par: Any, stages: int, - sigmas: list[float] | None = None, + ci_sigmas: list[float] | None = None, try_ci: int = 1, mc_settings: ulmfit.MC | None = None, fit_alg_1: str = "Nelder", @@ -496,8 +496,10 @@ def fit_wrapper( - 1: Single optimization with ``fit_alg_1`` - 2: Two-stage fit (``fit_alg_1`` then ``fit_alg_2``) - sigmas : list of int or float, default=[1,2,3] - Confidence levels for CI and MCMC (e.g., [1,2,3] for 1σ, 2σ, 3σ) + ci_sigmas : list of int or float, default=[1,2,3] + Confidence levels in σ units for CI and MCMC quantile tables + (e.g., [1,2,3] for 1σ, 2σ, 3σ). Not the data noise σ — that is + ``File.set_sigma()`` / ``sigma_data``. try_ci : {0, 1}, default=1 Confidence interval estimation: @@ -565,7 +567,9 @@ def fit_wrapper( - **emcee_fin** (*lmfit.MinimizerResult or []*) -- MCMC result from lmfit.emcee. Empty list if MCMC not used. - **emcee_ci** (*pd.DataFrame*) -- MCMC confidence intervals - from quantiles of flatchain. Same column structure as conf_ci. + from quantiles of flatchain. Same column structure as conf_ci; + one row per sampled parameter (varying model params + the + ``__lnsigma`` nuisance), fixed parameters excluded. Empty DataFrame if MCMC not used. Examples @@ -591,7 +595,7 @@ def fit_wrapper( ... par=model.lmfit_pars, ... stages=2, ... try_ci=1, - ... sigmas=[1, 2, 3], + ... ci_sigmas=[1, 2, 3], ... show_output=1, ... save_output=1, ... save_path='fit_results/baseline_fit' @@ -642,8 +646,8 @@ def fit_wrapper( - PNG files: High-resolution plots for documentation """ - if sigmas is None: - sigmas = [1.0, 2.0, 3.0] + if ci_sigmas is None: + ci_sigmas = [1.0, 2.0, 3.0] if mc_settings is None: mc_settings = ulmfit.MC() @@ -700,16 +704,16 @@ def fit_wrapper( # (conf_interval and emcee) ci_cols = ( ["par[v]/sigma[>]"] - + ["-" + str(sigma) for sigma in sigmas[::-1]] + + ["-" + str(sigma) for sigma in ci_sigmas[::-1]] + ["best fit"] - + ["+" + str(sigma) for sigma in sigmas] + + ["+" + str(sigma) for sigma in ci_sigmas] ) # conf_interval (https://lmfit.github.io/lmfit-py/confidence.html) if try_ci == 1: if _result_errorbars(par_fin): ci_fin, _trace_fin = lmfit.conf_interval( - mini, par_fin, sigmas=sigmas, trace=True + mini, par_fin, sigmas=ci_sigmas, trace=True ) if show_output >= 1: print() @@ -729,9 +733,17 @@ def fit_wrapper( # lmfit.emcee() [not a fit, it is a way to sample the parameter space!] if mc_settings.use_emcee == 1: t_emcee0 = time.time() - par_fin_params = _result_params(par_fin) + # deepcopy first: __lnsigma is an MCMC sampling construct, not a model + # parameter. _result_params returns the live par_fin.params (stored as + # result[1] and consumed downstream as the model-only fit result), so + # adding __lnsigma in place would leak it into every consumer of that + # result (display, get_fit_results, SbS tables). emcee gets the copy. + par_fin_params = copy.deepcopy(_result_params(par_fin)) par_fin_params.add( - "__lnsigma", value=np.log(0.1), min=np.log(0.001), max=np.log(2) + "__lnsigma", + value=np.log(mc_settings.sigma_ini), + min=np.log(mc_settings.sigma_min), + max=np.log(mc_settings.sigma_max), ) # always print progress bar print( @@ -788,38 +800,38 @@ def fit_wrapper( ) uplt._finalize_plot(emcee_save, f"{save_path}_emcee_corner_plot.png") # get percentage borders to categorize emcee.flatchain data - sigma_borders = sigma_start_stop_percent(sigmas) - # go through all combinations of parameters and sigmas to find - # lmfit.emcee() confidence intervals + sigma_borders = sigma_start_stop_percent(ci_sigmas) + # one row per sampled parameter (varying model params + the __lnsigma + # noise-scale nuisance). Fixed parameters have no posterior, so they + # get no row — mirroring lmfit.conf_interval, which only profiles + # varying parameters. (Emitting a placeholder row here would surface + # as real-looking quantiles through get_mcmc().table and the saved + # archive's mcmc.ci.) + sampled_names = [ + par_name + for par_name in [*par_names, "__lnsigma"] + if par_name in emcee_var_names + ] emcee_ci_list = [] # initialize results - for par_name in [*par_names, "__lnsigma"]: + for par_name in sampled_names: emcee_par_ci: list[Any] = [par_name] # initialize results for parameter - if par_name in emcee_var_names: - # get quantiles if fit parameter is variable - for sigma_b in sigma_borders: - # get cutoff values that meet this sigma threshold (+/-) - quantiles = np.percentile(emcee_flatchain[par_name], sigma_b) - # lower threshold (0 is par_name) - emcee_par_ci.insert(1, quantiles[0]) - # upper threshold - emcee_par_ci.insert(len(emcee_par_ci), quantiles[1]) - else: # pass a list of "-1" (int) as confidence intervals - emcee_par_ci.extend( - 2 - * len(sigmas) - * [ - -1, - ] - ) + for sigma_b in sigma_borders: + # get cutoff values that meet this sigma threshold (+/-) + quantiles = np.percentile(emcee_flatchain[par_name], sigma_b) + # lower threshold (0 is par_name) + emcee_par_ci.insert(1, quantiles[0]) + # upper threshold + emcee_par_ci.insert(len(emcee_par_ci), quantiles[1]) # append this line to list containing all parameters emcee_ci_list.append(emcee_par_ci) - # convert confidence interval cutoffs to a dataframe - # and add the "best fit result" in the middle + # convert confidence interval cutoffs to a dataframe and add the + # "best fit result" in the middle (aligned to sampled_names order) emcee_ci = pd.DataFrame(data=emcee_ci_list) + best_fit = emcee_fin_params.valuesdict() emcee_ci.insert( - loc=len(sigmas) + 1, + loc=len(ci_sigmas) + 1, column="bla", - value=list(emcee_fin_params.valuesdict().values()), + value=[best_fit[par_name] for par_name in sampled_names], ) emcee_ci.columns = ci_cols if show_output >= 1: @@ -894,7 +906,7 @@ def results_to_df( x: ArrayLike | None = None, index: ArrayLike | None = None, config: PlotConfig | None = None, - save_df: int = 0, + save_df: int = -2, save_path: PathLike = "", num_fmt: str = "%.6e", delim: str = ",", @@ -917,14 +929,16 @@ def results_to_df( Index values (e.g., slice numbers). If provided, included as column. config : PlotConfig, optional Plot configuration. If None, uses defaults. - save_df : {-1, 0, 1}, default=0 - Save outputs: + save_df : {-2, -1, 0, 1}, default=-2 + Output mode (standard ``_finalize_plot`` convention): - - 0: Don't save - - 1: Save DataFrame and parameter plots - - -1: Same as 1 + - -2: neither save nor show (do nothing) + - -1: save ``fit_pars.csv`` + parameter PNGs, do not display + - 0: display only (no files written) + - 1: save ``fit_pars.csv`` + parameter PNGs and display - When save_df != 0, plots only varied (not fixed) parameters + Only *varied* (not fixed) parameters are ever displayed; when saving, + every parameter PNG is written regardless of vary state. save_path : str or Path, default='' Directory path for saving files (not full filename) (created if not exists). Files saved: 'fit_pars.csv', '{param_name}.png' for each parameter @@ -962,19 +976,31 @@ def results_to_df( df_par_fin_slice0 = ulmfit.par_to_df( lmfit_params=results[0][1].params, col_type="min" ) - if save_df < 0: - # Silent/API mode should not display parameter-evolution figures. - save_array = len(df_par_fin_slice0["vary"]) * [-1] - else: - save_array = [-1 if not vary else 1 for vary in df_par_fin_slice0["vary"]] + # Map save_df onto per-parameter save_img flags using the standard + # convention (1 save+show, -1 save+close, 0 show only, -2 neither). Only + # varied parameters are ever shown; every parameter is saved when saving. + do_save = abs(save_df) == 1 + do_show = save_df >= 0 + save_array = [] + for vary in df_par_fin_slice0["vary"]: + show_this = do_show and bool(vary) + if do_save and show_this: + save_array.append(1) + elif do_save: + save_array.append(-1) + elif show_this: + save_array.append(0) + else: + save_array.append(-2) - if save_df != 0: + if do_save: # save the dataframe (index, x axis, parameter1, parameter2, ... df.to_csv( pathlib.Path(save_path) / "fit_pars.csv", float_format=num_fmt, sep=delim, ) + if do_save or do_show: # plot individual parameters as a function of time (s) plt_fit_res_pars( df=df.loc[:, list(cols_plt)], diff --git a/src/trspecfit/trspecfit.py b/src/trspecfit/trspecfit.py index 9ea32be..f53c0ae 100644 --- a/src/trspecfit/trspecfit.py +++ b/src/trspecfit/trspecfit.py @@ -1611,7 +1611,7 @@ def __init__( float ] = [] # start and stop time of the baseline spectrum self.base_t_ind: list[int] = [] # index of the above start and stop time - self.data_base = None # average spectrum between above indices + self.data_base: np.ndarray | None = None # average spectrum between indices self.model_base: mcp.Model | None = None # self.model_sbs: mcp.Model | None = None @@ -1714,6 +1714,7 @@ def describe(self, *, waterfall: float | None = None) -> None: ], x=self.energy, config=config, + y_label=config.z_label, # intensity, not the t_label vlines=self.e_lim_abs, ) @@ -2321,8 +2322,8 @@ def define_baseline( time_start, time_stop, time_type=time_type ) self.base_t_abs = [ - self.time[self.base_t_ind[0]], - self.time[self.base_t_ind[1] - 1], + float(self.time[self.base_t_ind[0]]), + float(self.time[self.base_t_ind[1] - 1]), ] # cut and average @@ -2338,13 +2339,18 @@ def define_baseline( stacklevel=2, ) return + t_lo, t_hi = self.base_t_abs uplt.plot_1d( data=[ self.data_base, ], x=self.energy, config=self.plot_config, - title=f"Baseline data: t in {self.base_t_abs} (idx: {self.base_t_ind})", + y_label=self.plot_config.z_label, # intensity, not the t_label + title=( + f"Baseline data: t in [{t_lo:.4g}, {t_hi:.4g}] " + f"(idx: [{self.base_t_ind[0]}, {self.base_t_ind[1] - 1}])" + ), ) # @@ -2427,6 +2433,7 @@ def set_fit_limits( data=[self.data, y_cut], x=[energy, x_cut], config=self.plot_config, + y_label=self.plot_config.z_label, # intensity, not the t_label waterfall=(np.max(np.abs(y_cut)) - np.min(np.abs(y_cut))) / 8, legend=["all", "cut"], vlines=self.e_lim_abs, @@ -2844,9 +2851,9 @@ def fit_spectrum( # display/plot and save spectrum fit summary time_label = ( - f"t = {self.spec_t_abs[0]}" + f"t = {self.spec_t_abs[0]:.4g}" if self.spec_t_abs[0] == self.spec_t_abs[1] - else f"t in [{self.spec_t_abs[0]}, {self.spec_t_abs[1]}]" + else f"t in [{self.spec_t_abs[0]:.4g}, {self.spec_t_abs[1]:.4g}]" ) title_spec = ( f"File: {self.path}, {time_label}, " @@ -3175,10 +3182,20 @@ def _slice_path(s_i: int) -> pathlib.Path: fit_wrapper_kwargs.setdefault("delim", self.p.delim) if n_workers == 1: - # serial path (debug escape hatch). + # serial path (debug escape hatch). tqdm (not a raw print with + # "\r") keeps the per-slice progress notebook-friendly: it renders + # as a single updating bar in Jupyter and throttles its stderr + # output under nbconvert instead of flooding it with one message + # per slice. Use plain tqdm (matching the parallel path below and + # lmfit.emcee's progress bar), NOT tqdm.auto: tqdm.auto selects the + # ipywidgets-based tqdm.notebook inside a kernel, and ipywidgets is + # not a dependency -- it would emit "IProgress not found" warnings. self.results_sbs = [] - for s_i, s in enumerate(self.data): - print(f"Analyzing slice number {s_i + 1}/{len(self.time)}", end="\r") + for s_i, s in tqdm( + enumerate(self.data), + total=n_slices, + desc="SbS fit (serial)", + ): path_slice = _slice_path(s_i) initial_guess = usbs.prepare_sbs_model_for_slice( @@ -3229,14 +3246,19 @@ def _slice_path(s_i: int) -> pathlib.Path: ) else: # parallel path: spawn pool, install model once per worker. + # sanitized_spawn_main keeps workers from re-running a + # non-.py __main__ (e.g. a notebook executed via %run). ctx = multiprocessing.get_context("spawn") by_id: dict[int, list[Any]] = {} - with concurrent.futures.ProcessPoolExecutor( - max_workers=n_workers, - mp_context=ctx, - initializer=usbs.sbs_worker_init, - initargs=(self.model_sbs, _args_sbs, seed_template), - ) as executor: + with ( + usbs.sanitized_spawn_main(), + concurrent.futures.ProcessPoolExecutor( + max_workers=n_workers, + mp_context=ctx, + initializer=usbs.sbs_worker_init, + initargs=(self.model_sbs, _args_sbs, seed_template), + ) as executor, + ): futures = { executor.submit( usbs.sbs_fit_one_slice, @@ -3289,8 +3311,12 @@ def _slice_path(s_i: int) -> pathlib.Path: # captures pristine per-slice fit state (results_sbs and parameter # names taken before any post-fit cleanup). self._append_sbs_slot(model_name=model_name, fit_fun_str=_fun_str) - if self.p.auto_export: - self._save_sbs_fit_legacy(save_path=path_sbs_results) + # Display the data/fit/residual maps (and varied-parameter plots) + # when interactive (show_output); save only when auto_export. + if self.p.auto_export or self.p.show_output >= 1: + self._save_sbs_fit_legacy( + save_path=path_sbs_results, save_files=self.p.auto_export + ) self.model_sbs.update_value(new_par_values=seed_template, par_select="all") self.model_sbs.args = _args_sbs if stages >= 1: @@ -3299,7 +3325,9 @@ def _slice_path(s_i: int) -> pathlib.Path: ) # - def _save_sbs_fit_legacy(self, save_path: PathLike) -> None: + def _save_sbs_fit_legacy( + self, save_path: PathLike, *, save_files: bool = True + ) -> None: """ Legacy SbS export — preserves the original on-disk layout used by the auto-export path inside :meth:`fit_slice_by_slice`. @@ -3307,6 +3335,13 @@ def _save_sbs_fit_legacy(self, save_path: PathLike) -> None: Internal use only. The public ``save_sbs_fit`` is a deprecated wrapper that forwards to :meth:`export_fit` (different layout); prefer :meth:`export_fit` for new code. + + Parameters + ---------- + save_files : bool, default True + When ``True`` (auto-export), write the CSVs and save the figures. + When ``False`` (interactive display only), skip the CSVs and just + show the varied-parameter and data/fit/residual plots inline. """ if self.model_sbs is None or self.time is None: @@ -3321,33 +3356,36 @@ def _save_sbs_fit_legacy(self, save_path: PathLike) -> None: raise ValueError( "Slice-by-Slice model const/args missing; cannot reconstruct 2D fit." ) - # axis sidecars (one value per row); paired with fit_2d.csv - np.savetxt( - pathlib.Path(save_path) / "energy.csv", - np.asarray(self.energy), - fmt=self.p.num_fmt, - delimiter=self.p.delim, - ) - np.savetxt( - pathlib.Path(save_path) / "time.csv", - np.asarray(self.time), - fmt=self.p.num_fmt, - delimiter=self.p.delim, - ) - # convert results, specifically par_fin to dataframe and save - # this also plots all parameters as a function of time + if save_files: + # axis sidecars (one value per row); paired with fit_2d.csv + np.savetxt( + pathlib.Path(save_path) / "energy.csv", + np.asarray(self.energy), + fmt=self.p.num_fmt, + delimiter=self.p.delim, + ) + np.savetxt( + pathlib.Path(save_path) / "time.csv", + np.asarray(self.time), + fmt=self.p.num_fmt, + delimiter=self.p.delim, + ) + # convert results, specifically par_fin to dataframe; this also plots + # the varied parameters as a function of time. save_df follows the + # standard convention: save+show / save-only when writing files, else + # show-only (save_df=0) so the varied-parameter curves appear inline. df_sbs = fitlib.results_to_df( results=self.results_sbs, x=self.time, index=np.arange(0, len(self.time)), config=self.plot_config, - save_df=-1 if self.p.show_output == 0 else 1, + save_df=(-1 if self.p.show_output == 0 else 1) if save_files else 0, save_path=save_path, num_fmt=self.p.num_fmt, delim=self.p.delim, ) - # get slice-by-slice fit spectra as a 2D map + # get slice-by-slice fit spectra as a 2D map (write CSV only when saving) df_sbs_pars = df_sbs.loc[:, self.model_sbs.parameter_names] fit_2d_sbs = fitlib.results_to_fit_2d( results=df_sbs_pars, @@ -3355,11 +3393,11 @@ def _save_sbs_fit_legacy(self, save_path: PathLike) -> None: args=self.model_sbs.args, num_fmt=self.p.num_fmt, delim=self.p.delim, - save_2d=-1 if self.p.show_output == 0 else 1, + save_2d=(-1 if self.p.show_output == 0 else 1) if save_files else 0, save_path=save_path, ) - # plot data, fit, and residual 2D maps + # plot data, fit, and residual 2D maps (save only when writing files) fitlib.plt_fit_res_2d( data=self.data, fit=fit_2d_sbs, @@ -3368,7 +3406,7 @@ def _save_sbs_fit_legacy(self, save_path: PathLike) -> None: config=self.plot_config, x_lim=self.e_lim, y_lim=self.t_lim, - save_img=-1 if self.p.show_output == 0 else 1, + save_img=(-1 if self.p.show_output == 0 else 1) if save_files else 0, save_path=save_path, ) @@ -4014,15 +4052,21 @@ def fit_2d(self, model_name: str, stages: int = 1, **fit_wrapper_kwargs) -> None self._append_2d_slot(model_name=model_name, fit_fun_str=_fun_str) if stages >= 1: - if self.p.auto_export: - self._save_2d_fit_legacy(save_path=path_2d_results) + # Display the data/fit/residual maps when interactive (show_output), + # save them only when auto_export — mirroring fit_baseline. + if self.p.auto_export or self.p.show_output >= 1: + self._save_2d_fit_legacy( + save_path=path_2d_results, save_files=self.p.auto_export + ) fitlib.time_display( t_start=t_2d, print_str="Time elapsed for 2D model fit: " ) display(self.model_2d.result[1].params) # display final pars below figure # - def _save_2d_fit_legacy(self, save_path: PathLike) -> None: + def _save_2d_fit_legacy( + self, save_path: PathLike, *, save_files: bool = True + ) -> None: """ Legacy 2D export — preserves the original on-disk layout used by the auto-export path inside :meth:`fit_2d` and @@ -4031,6 +4075,13 @@ def _save_2d_fit_legacy(self, save_path: PathLike) -> None: Internal use only. The public ``save_2d_fit`` is a deprecated wrapper that forwards to :meth:`export_fit` (different layout); prefer :meth:`export_fit` for new code. + + Parameters + ---------- + save_files : bool, default True + When ``True`` (auto-export), write the CSVs and save the figure. + When ``False`` (interactive display only), skip the CSVs and just + show the data/fit/residual maps inline. """ if ( @@ -4045,27 +4096,28 @@ def _save_2d_fit_legacy(self, save_path: PathLike) -> None: raise ValueError( "2D model evaluation did not produce value_2d; nothing to save." ) - # save 2D fit map as CSV (rows=time, cols=energy), mirroring save_sbs_fit - np.savetxt( - pathlib.Path(save_path) / "fit_2d.csv", - self.model_2d.value_2d, - fmt=self.p.num_fmt, - delimiter=self.p.delim, - ) - # axis sidecars (one value per row); paired with fit_2d.csv - np.savetxt( - pathlib.Path(save_path) / "energy.csv", - np.asarray(self.energy), - fmt=self.p.num_fmt, - delimiter=self.p.delim, - ) - np.savetxt( - pathlib.Path(save_path) / "time.csv", - np.asarray(self.time), - fmt=self.p.num_fmt, - delimiter=self.p.delim, - ) - # plot data, fit, and residual 2D maps + if save_files: + # save 2D fit map as CSV (rows=time, cols=energy), mirroring save_sbs_fit + np.savetxt( + pathlib.Path(save_path) / "fit_2d.csv", + self.model_2d.value_2d, + fmt=self.p.num_fmt, + delimiter=self.p.delim, + ) + # axis sidecars (one value per row); paired with fit_2d.csv + np.savetxt( + pathlib.Path(save_path) / "energy.csv", + np.asarray(self.energy), + fmt=self.p.num_fmt, + delimiter=self.p.delim, + ) + np.savetxt( + pathlib.Path(save_path) / "time.csv", + np.asarray(self.time), + fmt=self.p.num_fmt, + delimiter=self.p.delim, + ) + # plot data, fit, and residual 2D maps (save only when writing files) fitlib.plt_fit_res_2d( data=self.data, fit=self.model_2d.value_2d, @@ -4074,7 +4126,7 @@ def _save_2d_fit_legacy(self, save_path: PathLike) -> None: config=self.plot_config, x_lim=self.e_lim, y_lim=self.t_lim, - save_img=-1 if self.p.show_output == 0 else 1, + save_img=(-1 if self.p.show_output == 0 else 1) if save_files else 0, save_path=save_path, ) # dpi_plot = round(1.5 *self.p.dpi_plt), NOT AVAILABLE YET (fig_size) @@ -4147,6 +4199,143 @@ def get_fit_results( "use 'baseline', 'spectrum', 'sbs', or '2d'." ) + # + def _result_model(self, fit_type: str) -> mcp.Model: + """Resolve the fitted Model for a fit_type, or raise if not yet fit. + + Shared by get_correlations / get_conf_intervals / get_mcmc. Slice-by- + Slice is excluded — its per-slice results have a different shape (use + ``get_fit_results(fit_type='sbs')``). + """ + + models = { + "baseline": (self.model_base, "fit_baseline"), + "spectrum": (self.model_spec, "fit_spectrum"), + "2d": (self.model_2d, "fit_2d"), + } + if fit_type == "sbs": + raise ValueError( + "get_correlations / get_conf_intervals / get_mcmc are not " + "available for Slice-by-Slice fits (per-slice results); use " + "get_fit_results(fit_type='sbs')." + ) + if fit_type not in models: + raise ValueError( + f"Unknown fit_type={fit_type!r}; use 'baseline', 'spectrum', or '2d'." + ) + model, fit_method = models[fit_type] + if model is None or not model.result: + raise ValueError(f"No {fit_type} fit results. Run {fit_method}() first.") + return model + + # + def get_correlations( + self, + *, + fit_type: Literal["baseline", "spectrum", "2d"] = "baseline", + ) -> pd.DataFrame: + """ + Return the parameter correlation matrix from a completed fit. + + Parameters + ---------- + fit_type : {'baseline', 'spectrum', '2d'}, default='baseline' + Which fit to read (see :meth:`get_fit_results`). + + Returns + ------- + pd.DataFrame + Square matrix indexed by the varying parameter names: 1.0 on the + diagonal, lmfit's pairwise correlations off-diagonal (0.0 where a + pair is uncorrelated or the optimizer reported no covariance). + + Raises + ------ + ValueError + If the requested fit has not been performed yet. + """ + + params = self._result_model(fit_type).result[1].params + names = [n for n in params if params[n].vary] + mat = pd.DataFrame(np.eye(len(names)), index=names, columns=names, dtype=float) + for n in names: + for other, corr in (params[n].correl or {}).items(): + if other in mat.columns: + mat.loc[n, other] = corr + return mat + + # + def get_conf_intervals( + self, + *, + fit_type: Literal["baseline", "spectrum", "2d"] = "baseline", + ) -> pd.DataFrame: + """ + Return the profiled confidence-interval table from a completed fit. + + Populated only when the fit ran with ``try_ci=1`` (otherwise an empty + DataFrame). Columns are the per-sigma bounds with the best-fit value in + the middle (see ``fitlib.fit_wrapper``). + + Parameters + ---------- + fit_type : {'baseline', 'spectrum', '2d'}, default='baseline' + Which fit to read. + + Returns + ------- + pd.DataFrame + The conf_interval table, or an empty DataFrame if ``try_ci`` was off. + + Raises + ------ + ValueError + If the requested fit has not been performed yet. + """ + + return self._result_model(fit_type).result[2] + + # + def get_mcmc( + self, + *, + fit_type: Literal["baseline", "spectrum", "2d"] = "baseline", + ) -> ulmfit.MCMCResult: + """ + Return the MCMC outputs (quantile table, chain, acceptance) of a fit. + + Available only when the fit ran with ``mc_settings`` enabling MCMC. + + Parameters + ---------- + fit_type : {'baseline', 'spectrum', '2d'}, default='baseline' + Which fit to read. + + Returns + ------- + ulmfit.MCMCResult + Bundle of ``table`` (posterior quantiles), ``flatchain``, and + ``acceptance_fraction``. + + Raises + ------ + ValueError + If the requested fit has not been performed, or had no MCMC step. + """ + + model = self._result_model(fit_type) + emcee_fin = model.result[3] + if emcee_fin is None: + raise ValueError( + f"No MCMC results for the {fit_type} fit. Re-run with " + "mc_settings=MC(use_mc=1, ...)." + ) + return ulmfit.MCMCResult( + table=model.result[4], + flatchain=emcee_fin.flatchain, + acceptance_fraction=np.asarray(emcee_fin.acceptance_fraction), + ) + # def compare_models( self, diff --git a/src/trspecfit/utils/lmfit.py b/src/trspecfit/utils/lmfit.py index 88137d5..cef3b01 100644 --- a/src/trspecfit/utils/lmfit.py +++ b/src/trspecfit/utils/lmfit.py @@ -12,6 +12,7 @@ from __future__ import annotations import warnings +from dataclasses import dataclass from typing import Any, Literal, overload import lmfit @@ -504,6 +505,16 @@ class MC: Number of parallel workers (1 = serial) is_weighted : bool, default=False Whether to use weighted samples + sigma_ini : float, default=0.1 + Initial guess for the noise scale sampled via the ``__lnsigma`` + nuisance parameter (used when ``is_weighted=False``), in data + units. Start it near the known/estimated noise level — a far-off + init costs the walkers their burn-in just to find the scale. + sigma_min : float, default=0.001 + Lower bound for the sampled noise scale (data units). + sigma_max : float, default=2.0 + Upper bound for the sampled noise scale (data units). Widen this + when the data's noise level exceeds 2 in raw data units. Attributes ---------- @@ -563,7 +574,14 @@ def __init__( ntemps: int = 1, workers: int = 1, is_weighted: bool = False, + sigma_ini: float = 0.1, + sigma_min: float = 0.001, + sigma_max: float = 2.0, ) -> None: + if not (sigma_min < sigma_max): + raise ValueError("sigma_min must be < sigma_max") + if not (sigma_min <= sigma_ini <= sigma_max): + raise ValueError("sigma_ini must lie within [sigma_min, sigma_max]") self.use_emcee = use_mc self.steps = steps self.nwalkers = nwalkers @@ -572,6 +590,9 @@ def __init__( self.ntemps = ntemps self.workers = workers self.is_weighted = is_weighted + self.sigma_ini = sigma_ini + self.sigma_min = sigma_min + self.sigma_max = sigma_max # def __repr__(self) -> str: @@ -580,6 +601,33 @@ def __repr__(self) -> str: ) +# +# +@dataclass(frozen=True) +class MCMCResult: + """Live MCMC outputs for a single fit (counterpart to the ``MC`` settings). + + A read-only view over ``model.result`` (the raw ``lmfit.emcee`` result and + its quantile table), returned by ``File.get_mcmc``. Not persisted — see the + "results-data ownership boundary" TODO for the planned unified results API. + + Attributes + ---------- + table : pandas.DataFrame + Posterior quantile table, one row per sampled parameter — the + varying model parameters plus the ``__lnsigma`` noise-scale + nuisance row. Fixed parameters have no posterior and are excluded. + flatchain : pandas.DataFrame + Flattened MCMC chain, one column per sampled parameter. + acceptance_fraction : numpy.ndarray + Per-walker acceptance fraction (healthy range ≈ 0.2–0.5). + """ + + table: pd.DataFrame + flatchain: pd.DataFrame + acceptance_fraction: np.ndarray + + # # class par_dummy: diff --git a/src/trspecfit/utils/parsing.py b/src/trspecfit/utils/parsing.py index 90d0fcf..9138a76 100644 --- a/src/trspecfit/utils/parsing.py +++ b/src/trspecfit/utils/parsing.py @@ -281,6 +281,27 @@ def validate_model_components( f"Got: {vary} ({type(vary).__name__})" ) + # Check that 'value' is numeric. Expressions use the + # single-element ["expr"] form (validated below); in the + # 2-/4-element forms the first element must be a number. + # Without this guard a non-numeric value silently skips + # the bounds checks below and fails cryptically when the + # model is built. + if not isinstance(value, (int, float)): + hint = ( + " For an expression, use the single-element" + ' form: [""].' + if isinstance(value, str) + else "" + ) + raise ModelValidationError( + f"Parameter '{param_name}' in '{comp_name}'" + f" (model '{model_name}'):\n" + f"value (1st element) must be a number.\n" + f"Got: {value!r} ({type(value).__name__})." + f"{hint}" + ) + # Check bounds validity if isinstance(min_val, (int, float)) and isinstance( max_val, (int, float) @@ -353,7 +374,12 @@ def validate_model_components( f"component.\nMove a peak component after the background " f"in {model_yaml_path}" ) - if "CONV" in last_base or last_base.endswith("CONV"): + # A model consisting of a single convolution component is valid: + # it convolves the combined trace of the models that follow it in + # a multi-model dynamics list (e.g. ['IRF', 'ModelA', 'ModelB']). + if len(comp_names) > 1 and ( + "CONV" in last_base or last_base.endswith("CONV") + ): raise ModelValidationError( f"Last component '{comp_names[-1]}' in model " f"'{model_name}' is a convolution function.\n" diff --git a/src/trspecfit/utils/plot.py b/src/trspecfit/utils/plot.py index fe24456..7acb552 100644 --- a/src/trspecfit/utils/plot.py +++ b/src/trspecfit/utils/plot.py @@ -938,7 +938,7 @@ def major_formatter_input(x: ArrayLike) -> str: Format string for matplotlib tick labels (e.g., '%0.2f', '%4.0f') """ - axis_oom = oom(np.max(x)) + axis_oom = oom(np.max(np.asarray(x, dtype=float))) if axis_oom < 0: return f"%0.{abs(axis_oom)}f" diff --git a/src/trspecfit/utils/sbs.py b/src/trspecfit/utils/sbs.py index 1bf2e85..92efa1d 100644 --- a/src/trspecfit/utils/sbs.py +++ b/src/trspecfit/utils/sbs.py @@ -12,7 +12,9 @@ from __future__ import annotations +import contextlib import pathlib +import sys from collections.abc import Sequence from typing import TYPE_CHECKING, Any, Literal @@ -105,6 +107,36 @@ def prepare_sbs_model_for_slice( return initial_guess +# +@contextlib.contextmanager +def sanitized_spawn_main(): + """Hide a non-importable ``__main__.__file__`` from spawn workers. + + When a notebook is executed via IPython's ``%run example.ipynb``, + ``__main__.__file__`` points at the notebook JSON; multiprocessing's + spawn ``prepare()`` would re-run that path via ``runpy`` in every + worker and crash (the JSON is not Python). SbS workers never need + ``__main__`` content — everything they use is installed by + ``sbs_worker_init`` from trspecfit modules — so drop the attribute + for the pool's lifetime and restore it afterwards. A regular + ``python script.py`` main keeps its ``.py`` ``__file__`` untouched. + """ + + main_mod = sys.modules.get("__main__") + if main_mod is None: + yield + return + main_file = getattr(main_mod, "__file__", None) + sanitize = main_file is not None and not str(main_file).endswith(".py") + if sanitize: + del main_mod.__file__ + try: + yield + finally: + if sanitize: + main_mod.__file__ = main_file + + # def sbs_worker_init( model: mcp.Model, diff --git a/tests/models/file_energy.yaml b/tests/models/file_energy.yaml index 2c2b92c..2253c8e 100644 --- a/tests/models/file_energy.yaml +++ b/tests/models/file_energy.yaml @@ -118,6 +118,15 @@ single_glp: F: [1.0, True, 0.75, 2.5] m: [0.3, True, 0, 1] +# single GLP with the shape factor F pinned — exercises fixed-parameter +# handling in the MCMC quantile table (fixed params get no posterior row) +glp_one_fixed: + GLP: + A: [20, True, 5, 25] + x0: [85.0, True, 82, 88] + F: [1.0, False] + m: [0.3, True, 0, 1] + # two GLPs, GLP_02_A is expression of GLP_01_A — for profile+expression tests # GLP is linear in A, so profile on GLP_01_A should propagate through expression two_glp_expr_amplitude: @@ -211,3 +220,12 @@ vary_int_bad: x0: [85.0, True, 82, 88] F: [1.0, False, 0.75, 2.5] m: [0.3, False, 0, 1] + +# Non-numeric value (1st element) in a [value, vary, min, max] list — must be +# rejected with a clear error instead of silently skipping the bounds checks +non_numeric_value: + GLP: + A: ["abc", True, 5, 25] + x0: [85.0, True, 82, 88] + F: [1.0, False, 0.75, 2.5] + m: [0.3, False, 0, 1] diff --git a/tests/roundtrip/test_focused.py b/tests/roundtrip/test_focused.py index d55c804..7de89dc 100644 --- a/tests/roundtrip/test_focused.py +++ b/tests/roundtrip/test_focused.py @@ -15,6 +15,8 @@ from __future__ import annotations +import sys + import pytest from _utils import ( assert_recovery_exact, @@ -156,6 +158,44 @@ def test_w2_sbs_f1(): assert len(fit_file.results_sbs) == len(fit_file.time) +# ---- W2 under a notebook __main__ (IPython `%run example.ipynb`) ---- + + +# +def test_w2_sbs_with_notebook_main_file(): + """SbS workers=2 must survive ``__main__.__file__`` pointing at an .ipynb. + + IPython's ``%run example.ipynb`` sets ``__main__.__file__`` to the + notebook JSON; without sanitization, multiprocessing's spawn prepare + re-runs that path via runpy in every worker and the pool dies with + BrokenProcessPool (workers fail on ``NameError: name 'null'``). + """ + + fit_file, family = _build_fit_file_for_baseline("F1") + + main_mod = sys.modules["__main__"] + had_file = hasattr(main_mod, "__file__") + orig_file = getattr(main_mod, "__file__", None) + main_mod.__file__ = "/nonexistent/notebook/example.ipynb" + try: + fit_file.fit_slice_by_slice( + model_name=family.model_name("default"), + stages=1, + n_workers=2, + seed_source="model", + seed_adapt=None, + try_ci=0, + ) + # the sanitizer must restore __main__.__file__ once the pool closes + assert main_mod.__file__ == "/nonexistent/notebook/example.ipynb" + finally: + if had_file: + main_mod.__file__ = orig_file + else: + del main_mod.__file__ + assert len(fit_file.results_sbs) == len(fit_file.time) + + # ---- W2 on a profile family: pickles Par.p_model into workers ---- diff --git a/tests/test_auto_export.py b/tests/test_auto_export.py index 73c7490..bad6041 100644 --- a/tests/test_auto_export.py +++ b/tests/test_auto_export.py @@ -227,3 +227,64 @@ def test_sbs_skips_per_slice_plot_when_no_export(self, tmp_path, monkeypatch): ) assert mock.call_count == 0 + + +# +class TestVerboseDisplayWithoutExport: + """``show_output>=1`` + ``auto_export=False`` shows the data/fit/residual + maps inline (via ``_save_{sbs,2d}_fit_legacy(save_files=False)``) but writes + no files — the interactive-display path mirroring fit_baseline. Guards the + save_files=False branch added to fit_slice_by_slice / fit_2d.""" + + # + def _verbose_no_export_setup(self, tmp_path): + truth_project = make_project(name="truth") + truth = _make_truth_file(truth_project) + data = simulate_noisy(truth.model_active, noise_level=0.01) + project = make_project(name="fit", auto_export=False, show_output=1) + project.path_results = tmp_path / "auto" + file = _make_fit_file(project, data, truth.energy, truth.time) + file.define_baseline( + time_start=0, time_stop=3, time_type="ind", show_plot=False + ) + return project, file + + # + def test_sbs_displays_but_writes_nothing(self, tmp_path, monkeypatch): + # plt_fit_res_2d runs in the main process (after fitting), so the + # monkeypatch is visible regardless of worker path; n_workers=1 keeps + # the run cheap and deterministic. + mock_2d = MagicMock() + monkeypatch.setattr(fitlib, "plt_fit_res_2d", mock_2d) + + project, file = self._verbose_no_export_setup(tmp_path) + file.fit_baseline(model_name="single_glp", stages=1, try_ci=0) + file.fit_slice_by_slice( + "single_glp", + n_workers=1, + seed_source="model", + seed_adapt=None, + try_ci=0, + ) + + # Display branch ran (maps shown) but nothing hit disk. + assert mock_2d.call_count == 1 + assert _list_files(tmp_path / "auto") == set() + + # + def test_2d_displays_but_writes_nothing(self, tmp_path, monkeypatch): + mock_2d = MagicMock() + monkeypatch.setattr(fitlib, "plt_fit_res_2d", mock_2d) + + project, file = self._verbose_no_export_setup(tmp_path) + file.fit_baseline(model_name="single_glp", stages=1, try_ci=0) + file.add_time_dependence( + target_model="single_glp", + target_parameter="GLP_01_A", + dynamics_yaml="models/file_time.yaml", + dynamics_model=["MonoExpPos"], + ) + file.fit_2d("single_glp", stages=1, try_ci=0) + + assert mock_2d.call_count == 1 + assert _list_files(tmp_path / "auto") == set() diff --git a/tests/test_mcp_library.py b/tests/test_mcp_library.py index 5c54d56..caeeab5 100644 --- a/tests/test_mcp_library.py +++ b/tests/test_mcp_library.py @@ -3,6 +3,7 @@ """ import numpy as np +import pandas as pd import pytest from _utils import make_project @@ -975,6 +976,176 @@ def test_mcmc_workers_2_does_not_pickle_error(self): pytest.fail(f"MCMC workers=2 hit a pickle error: {e}") raise + # + def test_mc_sigma_settings_validate(self): + """MC rejects inconsistent sigma_ini/sigma_min/sigma_max.""" + + from trspecfit.utils.lmfit import MC + + with pytest.raises(ValueError, match="sigma_min must be <"): + MC(sigma_min=2.0, sigma_max=1.0) + with pytest.raises(ValueError, match="sigma_ini must lie within"): + MC(sigma_ini=10.0, sigma_max=2.0) + + # + @pytest.mark.slow + def test_mc_sigma_settings_reach_lnsigma(self): + """MC(sigma_ini/min/max) must set the __lnsigma nuisance parameter.""" + + from trspecfit.utils.lmfit import MC + + file = self._make_fittable_file() + mc = MC( + use_mc=1, + steps=20, + nwalkers=32, + burn=5, + thin=1, + sigma_ini=0.5, + sigma_min=0.01, + sigma_max=5.0, + ) + file.fit_baseline(model_name="single_glp", stages=1, try_ci=0, mc_settings=mc) + + emcee_fin = file.model_base.result[3] + lnsigma = emcee_fin.params["__lnsigma"] + np.testing.assert_allclose(lnsigma.min, np.log(0.01)) + np.testing.assert_allclose(lnsigma.max, np.log(5.0)) + + # + @pytest.mark.slow + def test_lnsigma_does_not_leak_into_leastsq_result(self): + """__lnsigma is an MCMC construct: it must stay out of result[1]. + + Regression for the in-place mutation in fit_wrapper that injected + __lnsigma into par_fin.params (result[1]), leaking it into every + downstream consumer of the model-only fit result. + """ + + from trspecfit.utils.lmfit import MC + + file = self._make_fittable_file() + mc = MC(use_mc=1, steps=20, nwalkers=32, burn=5, thin=1) + file.fit_baseline(model_name="single_glp", stages=1, try_ci=0, mc_settings=mc) + + # result[1] = par_fin (leastsq): model parameters only, no __lnsigma + assert "__lnsigma" not in file.model_base.result[1].params + # result[3] = emcee_fin (MCMC): __lnsigma belongs here + assert "__lnsigma" in file.model_base.result[3].params + + # + def test_get_correlations_matrix(self): + """get_correlations returns a square varying-param matrix, unit diag.""" + + file = self._make_fittable_file() + # light noise so the covariance (hence correlations) is well-conditioned + rng = np.random.default_rng(0) + file.data_base = file.data_base + rng.normal(0, 0.3, file.data_base.shape) + file.fit_baseline(model_name="single_glp", stages=2, try_ci=0) + + corr = file.get_correlations(fit_type="baseline") + varying = [ + p + for p in file.model_base.parameter_names + if file.model_base.result[1].params[p].vary + ] + assert list(corr.index) == varying + assert list(corr.columns) == varying + np.testing.assert_allclose(np.diag(corr.to_numpy()), 1.0) + assert (np.abs(corr.to_numpy()) <= 1.0 + 1e-9).all() + + # + # GLP_01_m profiles into its 0 bound here (the lesson in 12_uncertainty_mcmc); + # the CI table is still populated, so silence the expected lmfit warning. + @pytest.mark.filterwarnings("ignore:Bound reached") + def test_get_conf_intervals_populated_and_empty(self): + """get_conf_intervals returns the CI table with try_ci=1, empty without.""" + + file = self._make_fittable_file() + # light noise so the profiled CI is well-defined + rng = np.random.default_rng(0) + file.data_base = file.data_base + rng.normal(0, 0.3, file.data_base.shape) + + file.fit_baseline(model_name="single_glp", stages=2, try_ci=1) + ci = file.get_conf_intervals(fit_type="baseline") + assert isinstance(ci, pd.DataFrame) + assert not ci.empty + + file.fit_baseline(model_name="single_glp", stages=2, try_ci=0) + assert file.get_conf_intervals(fit_type="baseline").empty + + # + def test_get_mcmc_raises_without_mcmc(self): + """get_mcmc on a fit that ran no MCMC raises a clear error.""" + + file = self._make_fittable_file() + file.fit_baseline(model_name="single_glp", stages=2, try_ci=0) + with pytest.raises(ValueError, match="No MCMC results"): + file.get_mcmc(fit_type="baseline") + + # + def test_accessors_raise_before_fit_and_reject_sbs(self): + """Accessors raise before a fit, and reject the per-slice 'sbs' type.""" + + from trspecfit.utils.lmfit import MCMCResult # noqa: F401 (import check) + + file = self._make_fittable_file() + with pytest.raises(ValueError, match="No baseline fit results"): + file.get_correlations(fit_type="baseline") + with pytest.raises(ValueError, match="not available for Slice-by-Slice"): + file.get_conf_intervals(fit_type="sbs") + + # + @pytest.mark.slow + def test_get_mcmc_bundle(self): + """get_mcmc returns table, flatchain (with __lnsigma), acceptance array.""" + + from trspecfit.utils.lmfit import MC, MCMCResult + + file = self._make_fittable_file() + mc = MC(use_mc=1, steps=20, nwalkers=32, burn=5, thin=1) + file.fit_baseline(model_name="single_glp", stages=1, try_ci=0, mc_settings=mc) + + res = file.get_mcmc(fit_type="baseline") + assert isinstance(res, MCMCResult) + assert isinstance(res.table, pd.DataFrame) and not res.table.empty + assert "__lnsigma" in res.flatchain.columns + assert res.acceptance_fraction.shape == (32,) + + # + def test_get_mcmc_table_excludes_fixed_parameters(self): + """The MCMC quantile table holds only sampled params — no fixed-row + placeholders that would read as real posterior quantiles.""" + + from trspecfit import File + from trspecfit.utils.lmfit import MC + + project = make_project() + file = File(parent_project=project, energy=np.linspace(80, 90, 101)) + file.load_model( + model_yaml="models/file_energy.yaml", model_info="glp_one_fixed" + ) + assert file.model_active is not None # type guard + file.model_active.create_value_1d() + assert file.model_active.value_1d is not None # type guard + file.data_base = file.model_active.value_1d.copy() + file.e_lim = [0, len(file.energy)] + + mc = MC(use_mc=1, steps=20, nwalkers=32, burn=5, thin=1) + file.fit_baseline( + model_name="glp_one_fixed", stages=1, try_ci=0, mc_settings=mc + ) + + table = file.get_mcmc(fit_type="baseline").table + names = set(table["par[v]/sigma[>]"]) + # fixed parameter has no posterior → no row + assert "GLP_01_F" not in names + # varying parameters + the sampled noise scale are present + assert {"GLP_01_A", "GLP_01_x0", "GLP_01_m", "__lnsigma"} <= names + # no -1 sentinel survives anywhere in the quantile columns + quantile_cols = [c for c in table.columns if c != "par[v]/sigma[>]"] + assert not (table[quantile_cols] == -1).to_numpy().any() + if __name__ == "__main__": pytest.main([__file__]) diff --git a/tests/test_model_parser.py b/tests/test_model_parser.py index ee9b864..a363111 100644 --- a/tests/test_model_parser.py +++ b/tests/test_model_parser.py @@ -661,6 +661,26 @@ def test_conv_last_raises(self): model_type="dynamics", ) + # + def test_conv_only_dynamics_model_loads(self): + """A single-component convolution model must pass validation. + + Conv-only models are the documented global element 0 of a multi-model + dynamics list (e.g. ['IRF', 'ModelA', 'ModelB']), where the + convolution applies to the combined trace of the models after it. + The conv-last ordering rule only applies to multi-component models. + """ + + project = make_project() + file = File(parent_project=project) + file.time = np.linspace(-10, 100, 111) + file.load_model( + model_yaml="models/file_time.yaml", + model_info="IRF", + par_name="parTEST", + model_type="dynamics", + ) + # def test_integer_vary_value_rejected(self): """vary=0 (int) must be caught by validation, not silently treated as False. @@ -678,6 +698,22 @@ def test_integer_vary_value_rejected(self): model_info="vary_int_bad", ) + # + def test_non_numeric_value_raises(self): + """A non-numeric value (1st element) must fail validation clearly. + + Without the guard it slips past the bounds checks and fails + cryptically downstream; the error also points to the ["expr"] form. + """ + + project = make_project() + file = File(parent_project=project) + with pytest.raises(ModelValidationError, match="value .1st element."): + file.load_model( + model_yaml="models/file_energy.yaml", + model_info="non_numeric_value", + ) + # #