From 32d15ea7e041d582b3c0ed7490b617807608e68a Mon Sep 17 00:00:00 2001 From: Johannes Mahl Date: Sat, 11 Jul 2026 16:19:51 -0700 Subject: [PATCH 1/3] replace 1D-kernel IRF convolution with a kernel-matrix operator Convolve via a quadrature-weighted time-difference matrix (conv_matrix_operator / conv_matrix_apply) on both the mcp and GIR paths, replacing my_conv + per-theta kernel supports. - exact on non-uniform time axes (the old sample-index convolution deviated by up to ~7% of trace max on example 21's stepped axis) - exterior kernel mass computed analytically per kernel via edge-mass companions (CONV_EDGE_MASS, cancellation-safe erfc/exp/clip forms): edge-value padding with no support truncation at any width - theta-independent operator precomputed per axis with deduplicated dt values: static shapes remove the JAX jit blocker and cut example 01's GIR benchmark from 8.4 to 2.95 ms/call - remove voigtCONV and lorentzCONV (no physical basis as time-domain IRFs; Voigt's missing closed-form CDF blocked analytic edges) along with conv_kernel_support, Component.create_t_kernel, and the *_kernel_width helpers; retires wofz from functions/time.py - validate kernel parameters at model load (strictly positive, varying ones need an explicit positive lower bound); companions re-validate at evaluation as the backstop for expression-driven parameters - restrict function discovery to module-defined functions so imported helpers (erf, erfc, wofz, Callable) no longer leak into the registry - reject non-monotonic time axes; sub-step kernels degrade to identity - bump version to 0.11.0 (breaking: kernel removals, conv semantics) --- CHANGELOG.md | 22 ++ PLAN.md | 133 ++++++- TODO.md | 2 - docs/ai/add-function.md | 48 ++- .../kernel-matrix-convolution.md | 77 +++- docs/design/jax-planning.md | 29 +- docs/design/repo_architecture.md | 26 +- docs/quickstart.md | 2 +- pyproject.toml | 2 +- src/trspecfit/config/functions.py | 52 +-- src/trspecfit/eval_2d.py | 71 ++-- src/trspecfit/functions/time.py | 231 +++++------ src/trspecfit/graph_ir.py | 40 +- src/trspecfit/mcp.py | 153 +++++--- src/trspecfit/utils/arrays.py | 188 +++++++-- tests/models/file_energy.yaml | 2 +- tests/models/file_time.yaml | 27 +- tests/test_arrays.py | 365 +++++++++++++++--- tests/test_config_functions.py | 47 ++- tests/test_evaluate_2d.py | 55 +-- tests/test_functions_convolution.py | 231 +++++------ tests/test_gir_integration.py | 2 - tests/test_mcp_library.py | 80 +++- tests/test_model_parser.py | 4 +- 24 files changed, 1323 insertions(+), 566 deletions(-) rename docs/design/{ => archive}/kernel-matrix-convolution.md (64%) diff --git a/CHANGELOG.md b/CHANGELOG.md index ce136bd..7c05f16 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,28 @@ 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). +## [Unreleased] + +### Changed + +- **Breaking: IRF convolution is now a quadrature-weighted kernel-matrix operator** (`conv_matrix_operator` / `conv_matrix_apply` in `utils/arrays.py`), replacing the sampled-1D-kernel convolution (`my_conv` + per-theta kernel support) on both the mcp and compiled (GIR) evaluation paths. Consequences: + - **Non-uniform time axes are convolved correctly.** The axis enters through the time-difference matrix and trapezoid quadrature weights, so measured fine-around-t0 + coarse-tail delay axes no longer produce silently biased fits (the old sample-index convolution deviated by up to ~7% of the trace maximum on example 21's stepped axis). Uniform axes agree with the previous path within its documented kernel-truncation tolerance. + - **Exact edge handling for any kernel width**: kernel mass beyond the time window contributes through the edge samples (edge-value padding semantics), computed analytically per kernel via edge-mass companions (`functions/time.py::CONV_EDGE_MASS`, cancellation-safe erfc/exp/clip tail forms). No support truncation at any width or axis spacing; a kernel without a registered companion is rejected at model validation (mcp) and scheduling (GIR). + - **Kernel parameters must be strictly positive**: widths/timescales with a non-positive initial value or lower bound — or varying without an explicit lower bound — are rejected at model load with a clear error (previously a fit could propose width = 0 and fail mid-fit). The edge-mass companions additionally reject nonpositive/non-finite parameter values at evaluation time, as a backstop for expression-driven kernel parameters (`boxCONV` with width 0 would otherwise silently become the identity operator). Example/test model YAMLs updated from `0` to `1.0E-6` lower bounds. + - **Non-monotonic time axes are rejected** at model construction with a clear error (previously accepted and silently misconvolved). + - **A kernel far narrower than the local step now degrades to identity** instead of raising a zero-sum-kernel error (the dt=0 diagonal keeps every row sum positive). + - **Static array shapes per evaluation**: the theta-independent operator — interior-only `(n_t, n_t)` deduplicated dt matrix, true trapezoid weights, edge-mass abscissae — is precomputed once per axis (`ScheduledPlan2D.conv_operator`, numeric kernel ids only; cached on the mcp `Component`), removing the theta-dependent kernel-shape blocker for the JAX track and the SciPy convolution utilities from the lowered conv path (the Gaussian edge masses still use `scipy.special.erfc`, which has a `jax.scipy.special` equivalent). + - **API removals**: `conv_kernel_support`, `Component.create_t_kernel`, and the `*_kernel_width` registry helpers are gone; kernel functions must be elementwise in their first argument and ship a `CONV_EDGE_MASS` companion. Conv components keep the model time axis instead of a private kernel-support axis. + - Example 21's data was regenerated through the new operator (the old operator's artifact was baked into the CSVs). + +### Fixed + +- Function-name discovery (`config/functions.py`) now only accepts functions defined in the `functions/` modules themselves. Imported helpers (`erf`, `erfc`, `wofz`, `Callable`) no longer leak into `all_functions()` / `time_functions()`, so a malformed YAML component naming one of them fails function-name validation upfront instead of erroring mid-evaluation. + +### Removed + +- **Breaking: `voigtCONV` and `lorentzCONV` convolution kernels.** Neither has a physical basis as a *time-domain* instrument response (Voigt and Lorentzian are energy-domain lineshape profiles, which the energy layer provides); no example used them. Voigt additionally has no closed-form CDF, which blocked the exact analytic edge handling above, and its removal retires `scipy.special.wofz` from `functions/time.py`. Remaining kernels: `gaussCONV`, `expSymCONV`, `expDecayCONV`, `expRiseCONV`, `boxCONV`. Model YAMLs referencing the removed kernels fail validation with an unknown-function error. + ## [0.10.2] - 2026-07-10 ### Added diff --git a/PLAN.md b/PLAN.md index 0d24ddf..83c0b0c 100644 --- a/PLAN.md +++ b/PLAN.md @@ -1,11 +1,128 @@ -# Active Plan +# Active Plan: Exact conv edge handling via kernel edge masses + kernel cleanup -No active multi-step feature in progress. +Branch: `conv-kernel-matrix` (continues the uncommitted kernel-matrix +change set; everything commits together). Design note: +[docs/design/archive/kernel-matrix-convolution.md](docs/design/archive/kernel-matrix-convolution.md) +(edge-handling section to be corrected by this work). TODO.md item: +"Exact conv edge handling (kernel CDFs)" `[ACTIVE]`. -- 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/)). +## Problem -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). +The ghost-point edge scheme silently truncates broad kernels: coverage is +only `n_t x boundary_step` per side, any tail mass beyond it is discarded, +and row normalization hides the loss (semantics degrade from edge-value +padding to truncate-and-renormalize). Worst exactly on fine-boundary axes. + +## Decisions adopted + +- **Drop `voigtCONV` and `lorentzCONV`** (2026-07-11, user decision) on + physics grounds: no basis as *time-domain* IRFs (Voigt/Lorentz are + energy-domain lineshape stories, already covered by the energy layer); + unused by every example; pre-1.0 is the time to remove names. Voigt's + missing closed-form CDF is what blocked the exact-edge design; Lorentz + has an elementary CDF (`(W/2)(atan(2x/W) + pi/2)` for our body), so its + removal is purely the physics/API call, not a technical necessity. + Dropping Voigt retires `wofz` from `functions/time.py` (closes the JAX + conv-kernel gap). +- **Exact analytic exterior masses via per-kernel edge-mass companions** + replace the ghost-point extension entirely. Each companion returns both + mass vectors directly: `_CONV_edge_mass(dt_left, dt_right, + **params) -> (M_L, M_R)` where `M_L(i) = integral of the body over + (-inf, t_0] = S(dt_left[i])` (upper tail) and `M_R(i) = integral over + [t_end, inf) = lower tail at dt_right[i]`. Returning masses (not CDFs) + lets each kernel use its natural well-conditioned form — `erfc` for + gauss, direct `exp` for the exponentials, `clip` for box — and removes + any `G(inf)` / `np.inf`-evaluation convention. (Note: plain + `G(inf)-G(x)` subtraction would already be fine in *absolute* terms — + masses join O(1) row sums — but the direct forms are cleaner and free.) + No truncation for any theta; no coverage limit; no guard needed. +- **Companions must integrate the body with its exact normalization** + (gauss body is peak-1: `M = SD*sqrt(pi/2)*erfc(x/(sqrt(2)*SD))` form; + expDecay/expRise: `tau`-scaled one-sided exps, one of the two masses + identically 0 on most rows; expSym piecewise; box: `clip` form). +- **Operator shrinks**: dt matrix `(n_t, n_t)` (was `(n_t, 3*n_t)`); + `n_ghost` concept deleted. `ConvOperator` fields: `dt_unique`, + `gather_idx`, `quad_weights` (true trapezoid: half-cells at both ends — + NOT `np.gradient`, whose endpoint weights are full cells), `dt_left` + (`t - t[0]`, >= 0), `dt_right` (`t - t[-1]`, <= 0). +- **Layering preserved**: `arrays.py` stays kernel-agnostic — + `conv_matrix_apply(operator, kernel_values, edge_mass_left, + edge_mass_right, y)`; callers compute the masses via the registry. +- **Companions are private** (`_gaussCONV_edge_mass`, ...) in + `functions/time.py`, exposed through one public registry dict + `CONV_EDGE_MASS: dict[str, Callable]` — single source for both paths; + private names keep them out of registry introspection (no + INTERNAL_SUFFIXES resurrection). +- **No callables on the plan**: `ScheduledPlan2D` keeps numeric + kernel-kind ids exactly as today; the evaluator resolves companions via + a `CONV_EDGE_MASS_DISPATCH` keyed by the same `ConvKernelKind` enum + (mirror of `CONV_KERNEL_DISPATCH`). `schedule_2d` only *validates* the + entry exists. Keeps the plan serializable / JAX-friendly. +- **Missing companion is a loud validation error** at `add_components` / + `schedule_2d` time, not a silent fallback. +- **Validation split per the two-layer design**: authoring layer — conv + kernel parameters (all widths/timescales) must have strictly positive + lower bounds, and *varying* parameters must carry an explicit lower + bound (the unbound `[value, True]` form would give lmfit `min=-inf`), + enforced at model load with a clear error; edge-mass companions + validate their parameters (strictly positive, finite) on every + evaluation as the backstop for expression-driven kernel parameters + (boxCONV width = 0 would otherwise silently become the identity + operator); hot path — cheap O(n) finite + nonnegative checks on + `kernel_values`, both mass vectors, and all input shapes (incl. `y`) + in `conv_matrix_apply` (row-sum check alone lets signed errors + cancel). These are host-side checks, outside any future jit boundary. +- **Release as 0.11.0, not 0.10.3** (public names removed: two kernels, + `conv_kernel_support`, width helpers; conv semantics changed). + pyproject currently says 0.10.3 — user call to rebump. + +## Task list + +1. [x] Remove `voigtCONV` + `lorentzCONV`: bodies + `wofz` import + (`functions/time.py`), `ConvKernelKind` entries + name map + (`graph_ir.py`), `CONV_KERNEL_DISPATCH` (`eval_2d.py`), their classes in + `tests/test_functions_convolution.py`, entries in + `tests/test_config_functions.py`, `MonoExpPosLorentzIRF` / + `MonoExpPosVoigtIRF` parity pairs in `tests/test_evaluate_2d.py` + (~L890) + their models in `tests/models/file_time.yaml`, `voigtCONV` + use in `tests/test_mcp_library.py` (~L342, switch to `gaussCONV`), + kernel list in `docs/quickstart.md`. +2. [x] `utils/arrays.py`: rework `ConvOperator` + `conv_matrix_operator` +3. [x] `functions/time.py`: private edge-mass companions for gauss, + expSym, expDecay, expRise, box + `CONV_EDGE_MASS` registry dict. +4. [x] mcp path: `Component.convolve` computes edge masses via + `CONV_EDGE_MASS`; `add_components` validates companion exists; + model-load validation of strictly positive kernel-parameter bounds. +5. [x] GIR: `schedule_2d` validates the companion exists (by kernel + kind); evaluator-side `CONV_EDGE_MASS_DISPATCH` (enum-keyed, mirror of + `CONV_KERNEL_DISPATCH`); `resolve_param_traces` kind==2 computes + masses per theta and calls the new apply signature. No callables + stored on `ScheduledPlan2D`. +6. [x] Tests: broad-Gaussian fine-start regression, asymmetric swap + detectors, companion-vs-quad consistency, registry completeness, + retained parity/constant/my_conv/dense-reference checks. +7. [x] Examples: example 21 data regenerated through the edge-mass + operator (2026-07-11). +8. [x] Benchmark example 01: 2.95 ms/call GIR (was 8.4 ms/call ghost + scheme; 3x smaller interior matrix). +9. [x] Docs: changelog, archived design note, repo_architecture, + jax-planning, quickstart, add-function skill updated. +10. [x] `docs/ai/add-function.md`: edge-mass companion checklist items. + +## Status log + +- 2026-07-11: plan created after edge-truncation defect found in the + ghost-point scheme (user-reported); kernel drop + CDF design agreed. +- 2026-07-11: implementation complete. Interior-only `(n_t, n_t)` operator + with analytic edge masses via `CONV_EDGE_MASS` / `CONV_EDGE_MASS_DISPATCH`; + `voigtCONV`/`lorentzCONV` removed. Full suite green (913 passed); example + 01 benchmark 2.95 ms/call GIR (6.5x vs interpreter). Example 21 data + regenerated. Release target: 0.11.0 (user). +- 2026-07-11: review feedback round: varying kernel params now require an + explicit positive lower bound at model load; companions validate + positivity/finiteness at evaluation (called before the kernel body on + both paths); `conv_matrix_apply` validates the `y` shape; function + discovery in `config/functions.py` restricted to module-defined + functions (imported `erf`/`erfc`/`wofz`/`Callable` no longer leak into + the registry); truth YAMLs of examples 01/03/04 given bounded conv + params; changelog SciPy wording corrected (`erfc` remains). diff --git a/TODO.md b/TODO.md index 192e5c0..b025118 100644 --- a/TODO.md +++ b/TODO.md @@ -3,8 +3,6 @@ ## Fitting - [ ] **Enable 1D time-trace fitting (post-SbS kinetics)**: wire standalone `TIME_1D` dynamics models (already evaluable on the mcp path per `docs/design/supported_models.md`, but connected to no fit method) to a fit entry point, so parameter-vs-time traces extracted from SbS results can be fit to `functions/time.py` dynamics (`expFun` sums, IRF convolution) inside the package instead of in external scripts. Frame it as the diagnostic/initialization rung before `fit_2d`, not a statistical equivalent (per-slice correlations and unpropagated SbS uncertainties make two-step inferior). Design direction: promote SbS results into a time-axis `File` — the promoted object inherits limits/CI/MCMC/save/export machinery, and trace fits land in a `SavedFitSlot` like every other fit type (no parallel fitting pipeline). Requires `File` to support time as the primary axis, which today it assumes is energy. Weighting traces by per-slice stderr ties into the `sigma_type` expansion item below. -- [ ] **Kernel-matrix convolution (non-uniform time axes)**: replace the 1D-kernel convolution (`my_conv` + per-theta `conv_kernel_support`) with a quadrature-weighted kernel-matrix operator on both the mcp and GIR paths (one branch — parity tests couple them). Fixes silently wrong IRF convolution on non-uniform time axes (measured 2026-07-10 on example 21's 0.5→2.0 step axis: deviations up to ~7% of trace max vs the exact continuous convolution, worst just past the step change; the shipped example round-trips only because its data was generated through the same operator) and removes the theta-dependent kernel-shape jit blocker for the JAX track. One shared helper serves standalone 1D time traces and dynamics traces inside 2D models (single mcp conv site in `Model._combine_component`, plus two GIR sites), so it also enables the 1D time-trace fitting item above on measured delay axes. Requires regenerating example 21's data and one golden-value update. Plan: [docs/design/kernel-matrix-convolution.md](docs/design/kernel-matrix-convolution.md). Sequencing: after `fix-conv-kernels` merges, before the JAX backend item below. - ## Noise and simulation diff --git a/docs/ai/add-function.md b/docs/ai/add-function.md index 30520f6..b7c755d 100644 --- a/docs/ai/add-function.md +++ b/docs/ai/add-function.md @@ -13,7 +13,7 @@ This guide covers both: - Format: ` ` - `function_name`: the Python function name - (e.g. `GLP`, `expFun`, `pGauss`, `lorentzCONV`) + (e.g. `GLP`, `expFun`, `pGauss`, `gaussCONV`) - `module`: one of `energy`, `time`, `profile` ## Module mapping @@ -53,8 +53,22 @@ Read the source file and find the function. Verify: - [ ] `#\n` before function definition - [ ] No underscores in function name (enforced by guard test) - [ ] Profile functions start with `p` prefix -- [ ] Convolution kernels end with `CONV` suffix and have a companion - `_kernel_width()` function returning an int +- [ ] Convolution kernels end with `CONV` suffix and are elementwise in + their first argument (they are evaluated on the 2D dt matrix of + the kernel-matrix convolution operator) +- [ ] Convolution kernels have a private edge-mass companion + `__edge_mass(dt_left, dt_right, *params)` registered in + `CONV_EDGE_MASS` (in `functions/time.py`). It must return the + exact analytic integrals of the kernel body — *including its + normalization* — over `(-inf, t[0]]` and `[t[-1], inf)`, using + cancellation-safe tail forms (erfc / direct exp / clip, never + `G(inf) - G(x)` CDF differences). Companions must validate their + parameters via `_validate_kernel_par` (strictly positive, finite) + — they are the runtime backstop for expression-driven kernel + parameters that bypass model-load bound checks. A kernel without + a companion fails model validation (mcp) and scheduling (GIR). + Kernels whose body has no closed-form antiderivative do not fit + this contract (this is why `voigtCONV` was removed). Note: these functions do NOT use `*` for keyword-only args because the framework calls them via `self.fct(x, **parameters)`. @@ -73,7 +87,12 @@ Registration notes: - Background functions are manually listed in `src/trspecfit/config/functions.py::background_functions()`. - Convolution kernels are discovered dynamically by their `CONV` suffix in - `config/functions.py`; they do not require a separate manual registry there. + `config/functions.py` (no manual registry there), but additionally + require two manual entries: the `CONV_EDGE_MASS` companion registry in + `functions/time.py` (mcp path; missing entry fails model validation) + and, for GIR support, `CONV_EDGE_MASS_DISPATCH` in `eval_2d.py` + alongside `CONV_KERNEL_DISPATCH` (missing entry fails scheduling). + A completeness test asserts kernels and companions stay in lockstep. Module-specific guidance: @@ -140,12 +159,17 @@ Convolution kernels: - [ ] Add the kernel to the convolution enum/name mapping in `src/trspecfit/graph_ir.py`. - [ ] Add runtime dispatch in `src/trspecfit/eval_2d.py` - (`CONV_KERNEL_DISPATCH`). -- [ ] Verify kernel-width handling still works with the new kernel. + (`CONV_KERNEL_DISPATCH` **and** `CONV_EDGE_MASS_DISPATCH` — the + edge-mass companion, keyed by the same enum; scheduling fails + without it). +- [ ] Verify the kernel is elementwise in its first argument (it is + evaluated on the deduplicated dt values; no shape assumptions, no + normalization requirements — the operator row-normalizes; the + edge-mass companion must match the body's normalization though). - [ ] Verify unsupported kernels still fall back cleanly to MCP. - [ ] If lowering fails, recommend a kernel signature and behavior compatible - with the current compiled path (pure kernel function, explicit parameter - list, companion `_kernel_width(...)`, no hidden state). + with the current compiled path (pure elementwise kernel function, + explicit parameter list, no hidden state). Profile functions: @@ -245,9 +269,15 @@ test_half_max_at_half_width -- FWHM check using independent property, NOT formul test_zero_for_negative_x -- (causal kernels only: expDecayCONV) test_zero_for_positive_x -- (anti-causal kernels only: expRiseCONV) test_decays_monotonically -- monotonic decay away from peak -test_kernel_width_positive -- companion kernel_width() > 0 ``` +Additionally, register the kernel in `_KERNEL_TEST_PARAMS` in +`tests/test_functions_convolution.py`: the parametrized +`TestConvEdgeMassCompanions` suite iterates `CONV_EDGE_MASS` and checks +every companion against `scipy.integrate.quad` of the kernel body, plus +registry/dispatch completeness — verify the new kernel is picked up +(the sync test fails until the params entry exists). + **Profile functions**: ```text diff --git a/docs/design/kernel-matrix-convolution.md b/docs/design/archive/kernel-matrix-convolution.md similarity index 64% rename from docs/design/kernel-matrix-convolution.md rename to docs/design/archive/kernel-matrix-convolution.md index a287324..60916e9 100644 --- a/docs/design/kernel-matrix-convolution.md +++ b/docs/design/archive/kernel-matrix-convolution.md @@ -2,12 +2,69 @@ orphan: true --- -# Planning Note: Kernel-Matrix Convolution +# Kernel-Matrix Convolution + +> **Status: implemented** (2026-07, `conv-kernel-matrix` branch). The +> operator lives in `utils/arrays.py` (`conv_matrix_operator` / +> `conv_matrix_apply`, bundled as the `ConvOperator` NamedTuple: +> `dt_unique`, `gather_idx`, `quad_weights`, `dt_left`, `dt_right`); +> the mcp path consumes it via `Component.conv_operator()` / +> `Component.convolve()` (cached per `Component.time` identity) and the +> GIR path via the `ScheduledPlan2D.conv_operator` plan field (numeric +> kernel ids only — companions resolve via enum-keyed dispatch, so the +> plan stays serializable). +> +> **Edge handling (revised 2026-07-11):** the note below proposed edge +> policy (b) via a ghost-point extension of the quadrature grid. That +> was implemented first, then replaced: its coverage (`n_t` ghost +> samples per side continuing the boundary step) silently truncated +> kernels broader than `n_t x boundary_step`, and row normalization hid +> the loss — worst exactly on fine-boundary axes (user-reported). The +> final implementation computes the exterior masses **analytically**: +> each kernel registers a private edge-mass companion in +> `functions/time.py::CONV_EDGE_MASS` returning the exact integrals of +> the kernel body over `(-inf, t[0]]` and `[t[-1], inf)` +> (cancellation-safe tail forms: erfc / exp / clip). No ghost points, +> no coverage limit, no truncation for any theta; the dt matrix is +> interior-only `(n_t, n_t)` with true trapezoid weights (half-cells at +> the window edges). This is what made dropping `voigtCONV` (no +> closed-form CDF) and `lorentzCONV` (no time-domain physical basis) +> part of this change; it also retired `wofz` from `functions/time.py`. +> Kernels without a companion are rejected at model validation (mcp) +> and scheduling (GIR); kernel parameters must be strictly positive +> with positive lower bounds, enforced at model load. +> +> Other deviations from the plan below: +> +> 1. a kernel far narrower than the local step now degrades to identity +> (the dt=0 diagonal keeps row sums positive) instead of raising the +> old zero-sum-kernel error; +> 2. the kernel is evaluated only on the **unique** dt values +> (`dt_unique` + `gather_idx` reconstruction) rather than the full +> matrix — a naive elementwise evaluation was a 2.6x GIR regression; +> the dedup makes the new path faster than the old 1D convolution. +> +> **Measured results** (2026-07-11, ghost-scheme state; see changelog +> for the final edge-mass numbers): +> +> - *Accuracy on example 21's non-uniform axis* (steps 0.5 → 2.0, truth +> parameters): worst-case deviation from the exact continuous +> convolution dropped from ~7% of trace max (old sample-index +> convolution) to ~4% (residual O(h) sampling at the ``expFun`` jump). +> - *Performance, example 01* (the conv GIR path, 481x400 grid, +> `benchmark_gir.py --example 1 --calls 200`): 2.95 ms/call GIR +> (interior-only matrix + analytic edge masses; was 8.4 ms/call with +> the ghost scheme, ~11 ms/call with the original 1D kernel); 6.5x vs +> the interpreter per-call. +> - *Parity*: mcp and GIR paths agree to 4.4e-14 (max |diff|). +> +> The rest of this note is the original plan, kept for the rationale +> and the measured defect it fixed. ## Summary Replace the 1D-kernel-array convolution -([`my_conv`](../../src/trspecfit/utils/arrays.py) plus the per-theta +([`my_conv`](../../../src/trspecfit/utils/arrays.py) plus the per-theta `conv_kernel_support` rebuild) with a quadrature-weighted kernel-matrix operator, on both the mcp and GIR paths, in one branch. Two motivations: @@ -18,7 +75,7 @@ operator, on both the mcp and GIR paths, in one branch. Two motivations: past the step change. 2. **Architecture.** It removes theta-dependent kernel array shapes — the main jit blocker for the JAX track - ([jax-planning.md](jax-planning.md)) — and retires the SciPy + ([jax-planning.md](../jax-planning.md)) — and retires the SciPy convolution dependency in the lowered path. The mcp and GIR changes cannot be split across branches: parity tests @@ -29,10 +86,10 @@ change everywhere at once. ## The defect today - Kernels are sampled at `t_step = time[1] - time[0]` - ([`Component.create_t_kernel`](../../src/trspecfit/mcp.py), + ([`Component.create_t_kernel`](../../../src/trspecfit/mcp.py), `resolve_param_traces` in - [`eval_2d.py`](../../src/trspecfit/eval_2d.py), and the schedule-time - trace init in [`graph_ir.py`](../../src/trspecfit/graph_ir.py)). + [`eval_2d.py`](../../../src/trspecfit/eval_2d.py), and the schedule-time + trace init in [`graph_ir.py`](../../../src/trspecfit/graph_ir.py)). - `my_conv` convolves by sample index; the axis itself never enters the computation. On a non-uniform axis the effective IRF width scales with the local step (4x wider in example 21's coarse region), and points @@ -76,16 +133,16 @@ Call-site inventory — every convolution in the package acts on a 1D trace sampled on the time axis: - **mcp (single site).** `Model._combine_component` in - [`mcp.py`](../../src/trspecfit/mcp.py) handles `comp_type == "conv"` + [`mcp.py`](../../../src/trspecfit/mcp.py) handles `comp_type == "conv"` for standalone `TIME_1D` models and for dynamics traces inside 2D models alike — parameter time dependence evaluates via `par.t_model.create_value_1d()`, i.e. the 2D case reuses the 1D time-trace evaluator. Replacing this one site covers both. - **GIR (two sites).** The `kind == 2` branch of `resolve_param_traces` in - [`eval_2d.py`](../../src/trspecfit/eval_2d.py), and the schedule-time + [`eval_2d.py`](../../../src/trspecfit/eval_2d.py), and the schedule-time trace initialization in - [`graph_ir.py`](../../src/trspecfit/graph_ir.py). The plan gains the + [`graph_ir.py`](../../../src/trspecfit/graph_ir.py). The plan gains the precomputed `dt` matrix and weights; the per-theta support recompute disappears. - **Future.** The 1D time-trace fitting item in `TODO.md` inherits @@ -149,7 +206,7 @@ trace sampled on the time axis: ## Relationship to the JAX track -Land this before Phase B/C of [jax-planning.md](jax-planning.md). It +Land this before Phase B/C of [jax-planning.md](../jax-planning.md). It removes two blockers listed there: the SciPy convolution utilities in the lowered path, and the theta-dependent kernel shapes introduced by the dynamic-support fix. After this change, porting convolution to JAX diff --git a/docs/design/jax-planning.md b/docs/design/jax-planning.md index 53993ab..aeca284 100644 --- a/docs/design/jax-planning.md +++ b/docs/design/jax-planning.md @@ -73,13 +73,12 @@ useful cleanup before or during a JAX port: `evaluate(plan, theta)` is already the right API. New work should protect that contract rather than pushing JAX concerns back into model objects or fit-time parsing. -- **Land kernel-matrix convolution first.** The lowered convolution path - builds a theta-dependent 1D kernel whose support length tracks the fitted - width — silently wrong on non-uniform time axes and a jit blocker - (theta-dependent array shapes). Replacing it with the quadrature-weighted - kernel-matrix operator - ([kernel-matrix-convolution.md](kernel-matrix-convolution.md)) on the - NumPy paths removes that blocker before the port begins. +- **Kernel-matrix convolution has landed** (2026-07): the lowered + convolution path now evaluates registry kernels elementwise on a + precomputed dt matrix and applies a quadrature-weighted matmul + ([kernel-matrix-convolution.md](archive/kernel-matrix-convolution.md)). All + array shapes in the convolution path are theta-independent, so the + former jit blocker (per-theta kernel support lengths) is gone. Of these, expression flattening is the one prep item most worth doing even if the eventual backend choice changes again. @@ -99,11 +98,15 @@ The main technical work is in the evaluator itself: - **Host-side checks must stay outside the jitted region.** Shape checks and Python exceptions are fine at the outer boundary, but should not live inside the compiled path. -- **SciPy-dependent kernels need JAX-compatible replacements.** The current - code still depends on SciPy for Voigt/Faddeeva (`wofz`) and for convolution - utilities used by the lowered convolution path. The kernel-matrix change - ([kernel-matrix-convolution.md](kernel-matrix-convolution.md)) retires the - convolution dependency, leaving Voigt/`wofz` as the remaining gap. +- **SciPy-dependent kernels need JAX-compatible replacements.** The + kernel-matrix change + ([kernel-matrix-convolution.md](archive/kernel-matrix-convolution.md)) retired + the SciPy convolution utilities from the lowered path, and the removal + of `voigtCONV`/`lorentzCONV` (2026-07) retired `wofz` from + `functions/time.py` entirely — the conv path is now JAX-expressible + (`erfc` for the Gaussian edge masses exists in `jax.scipy.special`). + The energy-domain `Voigt` profile still uses `wofz` and remains the + one special-function gap. ### 3. Jacobian and optimizer work @@ -183,7 +186,7 @@ Add the remaining lowered features incrementally: - profile-varying parameters, - subcycle-aware dynamics, - resolved-trace convolution (kernel-matrix form; see - [kernel-matrix-convolution.md](kernel-matrix-convolution.md)), + [kernel-matrix-convolution.md](archive/kernel-matrix-convolution.md)), - Voigt / special-function support. Each widening step should ship with direct parity tests against the existing diff --git a/docs/design/repo_architecture.md b/docs/design/repo_architecture.md index d325f43..5759bc0 100644 --- a/docs/design/repo_architecture.md +++ b/docs/design/repo_architecture.md @@ -216,9 +216,15 @@ Dynamics and convolution kernels. Dynamics functions (e.g. `expFun`, `func(t, par1, ..., t0)` with the invariant `f(t < t0) = 0`; constant offsets are their own additive component (`stepFun`, or `erfFun` for a broadened onset) rather than a `y0` parameter on every function. -Convolution kernels are named `funcCONV` (e.g. `gaussCONV`) with a -companion `funcCONV_kernel_width(...)` returning the kernel-width multiplier. -Add new time-domain behavior or IRF kernels here. +Convolution kernels are named `funcCONV` (e.g. `gaussCONV`) and must be +elementwise in their first argument: the kernel-matrix convolution +evaluates them on a 2D matrix of time differences +(`utils.arrays.conv_matrix_operator`). Every kernel additionally +registers a private edge-mass companion in `CONV_EDGE_MASS` (exact +analytic exterior masses of the kernel body, for edge-value padding); +kernels without one are rejected at model validation and scheduling. +Add new time-domain behavior or IRF kernels here (see +`docs/ai/add-function.md` for the full checklist). ### `functions/profile.py` @@ -233,11 +239,15 @@ shapes here. ### `utils/arrays.py` -Array/numeric helpers. Notably `my_conv` (used by the 2D evaluator for -IRF convolution), `format_float_scientific` (fixed-width scientific -notation), `oom` (order-of-magnitude), running averages, sign-change -detection, angular normalization. Use `my_conv` rather than rolling your -own `scipy.signal.convolve` wrapper. +Array/numeric helpers. Notably the kernel-matrix convolution pair +`conv_matrix_operator` / `conv_matrix_apply` (used by both the mcp and +GIR evaluators for IRF convolution — exact on non-uniform time axes, +static shapes per theta, exterior kernel mass handled analytically via +per-kernel edge-mass companions), `my_conv` (padded 1D convolution, now only +backing `running_mean`), `format_float_scientific` (fixed-width +scientific notation), `oom` (order-of-magnitude), running averages, +sign-change detection, angular normalization. Use these rather than +rolling your own `scipy.signal.convolve` wrapper. ### `utils/hdf5.py` diff --git a/docs/quickstart.md b/docs/quickstart.md index 5fc340c..503bc12 100644 --- a/docs/quickstart.md +++ b/docs/quickstart.md @@ -79,7 +79,7 @@ model_name: - **Peaks**: `Gauss`, `GaussAsym`, `Lorentz`, `Voigt`, `GLP`, `GLS`, `DS` - **Backgrounds**: `LinBack`, `Shirley`, `Offset` - **Time dynamics**: `linFun`, `expFun`, `sinFun`, `sinDivX`, `erfFun`, `sqrtFun` -- **Convolution kernels**: `gaussCONV`, `lorentzCONV`, `expDecayCONV`, `expRiseCONV` +- **Convolution kernels**: `gaussCONV`, `expSymCONV`, `expDecayCONV`, `expRiseCONV`, `boxCONV` - **Profile functions**: `pExpDecay`, `pLinear`, `pGauss` See the [API Reference](api/index.rst) for all function signatures and diff --git a/pyproject.toml b/pyproject.toml index 596a68c..2466263 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "trspecfit" -version = "0.10.2" +version = "0.11.0" authors = [ {name = "Johannes Mahl", email = "infinitymonkeyatwork@gmail.com"}, ] diff --git a/src/trspecfit/config/functions.py b/src/trspecfit/config/functions.py index 522b50c..a05521a 100644 --- a/src/trspecfit/config/functions.py +++ b/src/trspecfit/config/functions.py @@ -18,22 +18,36 @@ from trspecfit.functions import time as fcts_time +# +def _module_functions(module) -> tuple[str, ...]: + """ + Get public function names defined in a functions module. + + Only plain functions whose ``__module__`` is the module itself are + discovered: imported names (scipy/numpy helpers, typing constructs) + would otherwise leak into the registry and let malformed YAML pass + function-name validation only to fail during evaluation. + """ + + return tuple( + name + for name in dir(module) + if not name.startswith("_") + and inspect.isfunction(getattr(module, name)) + and getattr(module, name).__module__ == module.__name__ + ) + + # def all_functions() -> tuple[str, ...]: """ Dynamically discover all available function names from the functions modules. - Returns a set of all function names that can be used as components. + Returns a tuple of all function names that can be used as components. """ - function_names = set() - - # Get all function names from each module + function_names: set[str] = set() for module in [fcts_energy, fcts_time, fcts_profile]: - for name in dir(module): - # Only include callable functions (not constants or classes) - if callable(getattr(module, name)) and not name.startswith("_"): - function_names.add(name) - + function_names.update(_module_functions(module)) return tuple(function_names) @@ -90,11 +104,7 @@ def energy_functions() -> tuple[str, ...]: All public function names from energy module """ - return tuple( - name - for name in dir(fcts_energy) - if callable(getattr(fcts_energy, name)) and not name.startswith("_") - ) + return _module_functions(fcts_energy) # @@ -115,11 +125,7 @@ def time_functions() -> tuple[str, ...]: # Get all function names from functions/time.py excluding convolutions return tuple( - name - for name in dir(fcts_time) - if callable(getattr(fcts_time, name)) - and not name.startswith("_") - and not name.endswith("CONV") + name for name in _module_functions(fcts_time) if not name.endswith("CONV") ) @@ -139,13 +145,7 @@ def convolution_functions() -> tuple[str, ...]: """ # Get all function names ending in 'CONV' from functions/time.py - return tuple( - name - for name in dir(fcts_time) - if callable(getattr(fcts_time, name)) - and name.endswith("CONV") - and not name.startswith("_") - ) + return tuple(name for name in _module_functions(fcts_time) if name.endswith("CONV")) # diff --git a/src/trspecfit/eval_2d.py b/src/trspecfit/eval_2d.py index 40481ba..44bda7e 100644 --- a/src/trspecfit/eval_2d.py +++ b/src/trspecfit/eval_2d.py @@ -9,6 +9,8 @@ from __future__ import annotations +from collections.abc import Callable + import numpy as np from trspecfit.functions import time as fcts_time @@ -22,7 +24,7 @@ ParamSourceKind, ScheduledPlan2D, ) -from trspecfit.utils.arrays import conv_kernel_support, my_conv +from trspecfit.utils.arrays import ConvOperator, conv_matrix_apply # --------------------------------------------------------------------------- # Dynamics dispatch table @@ -38,30 +40,28 @@ DynFuncKind.STEPFUN: (fcts_time.stepFun, 2), } -# Convolution kernel dispatch: kernel function plus its *_kernel_width -# helper. The kernel support is rebuilt from the current kernel -# parameters at every evaluation so it tracks the fitted width. -# Mirrors MCP's Component.value(...) conv path. -CONV_KERNEL_DISPATCH: dict[int, tuple] = { - ConvKernelKind.GAUSSCONV: (fcts_time.gaussCONV, fcts_time.gaussCONV_kernel_width), - ConvKernelKind.LORENTZCONV: ( - fcts_time.lorentzCONV, - fcts_time.lorentzCONV_kernel_width, - ), - ConvKernelKind.VOIGTCONV: (fcts_time.voigtCONV, fcts_time.voigtCONV_kernel_width), - ConvKernelKind.EXPSYMCONV: ( - fcts_time.expSymCONV, - fcts_time.expSymCONV_kernel_width, - ), - ConvKernelKind.EXPDECAYCONV: ( - fcts_time.expDecayCONV, - fcts_time.expDecayCONV_kernel_width, - ), - ConvKernelKind.EXPRISECONV: ( - fcts_time.expRiseCONV, - fcts_time.expRiseCONV_kernel_width, - ), - ConvKernelKind.BOXCONV: (fcts_time.boxCONV, fcts_time.boxCONV_kernel_width), +# Convolution kernel dispatch. Kernel functions are elementwise in +# their first argument, so they evaluate directly on the precomputed +# deduplicated dt values of the kernel-matrix operator +# (plan.conv_operator.dt_unique). Mirrors MCP's Component.convolve. +CONV_KERNEL_DISPATCH: dict[int, Callable] = { + ConvKernelKind.GAUSSCONV: fcts_time.gaussCONV, + ConvKernelKind.EXPSYMCONV: fcts_time.expSymCONV, + ConvKernelKind.EXPDECAYCONV: fcts_time.expDecayCONV, + ConvKernelKind.EXPRISECONV: fcts_time.expRiseCONV, + ConvKernelKind.BOXCONV: fcts_time.boxCONV, +} + +# Edge-mass dispatch: exact analytic exterior masses per kernel +# (edge-value padding), keyed by the same enum as the kernel dispatch. +# Callables live in functions/time.py (CONV_EDGE_MASS); the plan itself +# stores only numeric kernel ids, keeping it serializable. +CONV_EDGE_MASS_DISPATCH: dict[int, Callable] = { + ConvKernelKind.GAUSSCONV: fcts_time.CONV_EDGE_MASS["gaussCONV"], + ConvKernelKind.EXPSYMCONV: fcts_time.CONV_EDGE_MASS["expSymCONV"], + ConvKernelKind.EXPDECAYCONV: fcts_time.CONV_EDGE_MASS["expDecayCONV"], + ConvKernelKind.EXPRISECONV: fcts_time.CONV_EDGE_MASS["expRiseCONV"], + ConvKernelKind.BOXCONV: fcts_time.CONV_EDGE_MASS["boxCONV"], } @@ -149,7 +149,6 @@ def eval_expr_program( # def resolve_param_traces( traces: np.ndarray, - time: np.ndarray, resolution_kinds: np.ndarray, resolution_indices: np.ndarray, dyn_group_target_row: np.ndarray, @@ -166,6 +165,7 @@ def resolve_param_traces( conv_func_ids: np.ndarray, conv_param_indptr: np.ndarray, conv_param_rows: np.ndarray, + conv_operator: ConvOperator | None, ) -> None: """Resolve dynamics, expressions, and convolutions into *traces* in place. @@ -206,21 +206,26 @@ def resolve_param_traces( target = int(expr_target_rows[idx]) traces[target, :] = eval_expr_program(expr_programs[idx], traces) else: # kind == 2: resolved-trace convolution + assert conv_operator is not None # type guard: set when steps exist target = int(conv_target_rows[idx]) func_id = int(conv_func_ids[idx]) - kernel_func, width_func = CONV_KERNEL_DISPATCH[func_id] + kernel_func = CONV_KERNEL_DISPATCH[func_id] + edge_mass_func = CONV_EDGE_MASS_DISPATCH[func_id] p_start = int(conv_param_indptr[idx]) p_end = int(conv_param_indptr[idx + 1]) # t=0 read is exact; same time-constant invariant as above kernel_params = [ float(traces[int(conv_param_rows[j]), 0]) for j in range(p_start, p_end) ] - support = conv_kernel_support( - kernel_params[0] * width_func(*kernel_params), - float(time[1] - time[0]), + # companion first: it validates the parameters, so the + # kernel body never sees a nonpositive width + mass_left, mass_right = edge_mass_func( + conv_operator.dt_left, conv_operator.dt_right, *kernel_params + ) + kernel_values = kernel_func(conv_operator.dt_unique, *kernel_params) + traces[target, :] = conv_matrix_apply( + conv_operator, kernel_values, mass_left, mass_right, traces[target, :] ) - kernel = kernel_func(support, *kernel_params) - traces[target, :] = my_conv(time, traces[target, :], kernel) # --------------------------------------------------------------------------- @@ -420,7 +425,6 @@ def evaluate_2d(plan: ScheduledPlan2D, theta: np.ndarray) -> np.ndarray: # in interleaved topological order. resolve_param_traces( traces, - plan.time, plan.resolution_kinds, plan.resolution_indices, plan.dyn_group_target_row, @@ -437,6 +441,7 @@ def evaluate_2d(plan: ScheduledPlan2D, theta: np.ndarray) -> np.ndarray: plan.conv_func_ids, plan.conv_param_indptr, plan.conv_param_rows, + plan.conv_operator, ) # 1e. Profile evaluation (after parameter resolution). diff --git a/src/trspecfit/functions/time.py b/src/trspecfit/functions/time.py index 001bfc8..4f95009 100644 --- a/src/trspecfit/functions/time.py +++ b/src/trspecfit/functions/time.py @@ -14,10 +14,24 @@ **Convolution Kernels:** Signature: funcCONV(t, par1, par2, ...) -- t: Time axis centered at zero (from create_t_kernel) + +- t: Time differences centered at zero. Kernels must be elementwise in + this argument: the kernel-matrix convolution evaluates them on a 2D + matrix of time differences (see utils.arrays.conv_matrix_operator) - par1, par2, ...: Kernel parameters -- Returns: Normalized kernel function -- Must have a companion funcCONV_kernel_width(...) helper for support width +- Returns: Kernel values (unnormalized; the convolution row-normalizes) + +Every kernel additionally requires a private edge-mass companion +``__edge_mass(dt_left, dt_right, **params)`` registered in +``CONV_EDGE_MASS``. It returns the exact exterior masses of the kernel +body (same normalization) beyond the data window — the analytic +integrals over ``(-inf, t[0]]`` and ``[t[-1], inf)`` used for +edge-value padding. Use cancellation-safe tail forms (erfc, direct +exp, clip) rather than CDF differences, and validate the parameters +(strictly positive, finite) — companions are the runtime backstop for +expression-driven kernel parameters that bypass model-load bound +checks. A kernel without a companion is rejected at model validation +(mcp) and scheduling (GIR). **Time Zero Convention:** All dynamics functions are zero before t0 and activate at t >= t0. @@ -55,12 +69,14 @@ 1. Implement following conventions above 2. Ensure f(t np.ndarray: A : float Amplitude (initial change at t0). - A > 0: Jumps to A at t0, decays toward 0 - - A < 0: Jumps to -|A| at t0, rises toward 0 + - A < 0: Jumps to ``-|A|`` at t0, rises toward 0 tau : float Time constant (1/e time). Units: [time units] At t = t0 + tau, signal changes by factor of e (≈2.718) @@ -287,8 +303,9 @@ def sqrtFun(t: np.ndarray, A: float, t0: float) -> np.ndarray: # -# convolution functions -# kernels followed by respective recommended kernel width +# convolution kernels +# elementwise in the time-difference argument (evaluated on the dt +# matrix of the kernel-matrix convolution operator) # @@ -300,7 +317,7 @@ def gaussCONV(x: np.ndarray, SD: float) -> np.ndarray: Parameters ---------- x : ndarray - Time axis (typically from Component.create_t_kernel, centered at 0) + Time differences (centered at 0) SD : float Standard deviation (Gaussian width). FWHM = 2.355 * SD = 2*√(2ln2) * SD @@ -314,84 +331,6 @@ def gaussCONV(x: np.ndarray, SD: float) -> np.ndarray: return np.exp(-1 / 2 * (x / SD) ** 2) -# -def gaussCONV_kernel_width(SD: float | None = None) -> int: - """ - Kernel width multiplier for Gaussian convolution. - Kernel extends to ±4*SD from center. - At 4*SD, Gaussian has decayed to exp(-8) ≈ 3×10⁻⁴ of peak value. - """ - - return 4 - - -# -def lorentzCONV(x: np.ndarray, W: float) -> np.ndarray: - """ - Lorentzian convolution kernel. - - Parameters - ---------- - x : ndarray - Time axis (centered at 0) - W : float - Full width at half maximum (FWHM) of Lorentzian - - Returns - ------- - ndarray - Lorentzian kernel (unnormalized) - """ - - return 1 / (1 + (2 * x / W) ** 2) - - -# -def lorentzCONV_kernel_width(W: float | None = None) -> int: - """Kernel width multiplier for Lorentzian (10×W).""" - - return 10 - - -# -def voigtCONV(x: np.ndarray, SD: float, W: float) -> np.ndarray: - """ - Voigt convolution kernel (Gaussian and Lorentzian combined). - - Parameters - ---------- - x : ndarray - Time axis (centered at 0) - SD : float - Gaussian standard deviation - W : float - Lorentzian FWHM - - Returns - ------- - ndarray - Voigt kernel (normalized to peak = 1) - """ - - voigt = np.real(wofz((x + 1j * (W / 2)) / SD / np.sqrt(2))) - return np.asarray(voigt / np.max(voigt)) - - -# -def voigtCONV_kernel_width(SD: float = 1.0, W: float = 0.0) -> float: - """Kernel width multiplier for Voigt support. - - ``create_t_kernel`` multiplies the first kernel parameter by this - value. For ``voigtCONV`` the first parameter is ``SD``, but broad - Lorentzian tails are controlled by ``W``. Return a multiplier large - enough that the support spans at least ``max(12*SD, 10*W)``. - """ - - if SD <= 0: - return 12.0 - return max(12.0, 10.0 * W / SD) - - # def expSymCONV(x: np.ndarray, tau: float) -> np.ndarray: """ @@ -415,13 +354,6 @@ def expSymCONV(x: np.ndarray, tau: float) -> np.ndarray: return np.asarray(np.exp(-1 / tau * np.abs(x))) -# -def expSymCONV_kernel_width(tau: float | None = None) -> int: - """Kernel width multiplier for symmetric exponential (6×tau).""" - - return 6 - - # def expDecayCONV(x: np.ndarray, tau: float) -> np.ndarray: """ @@ -443,13 +375,6 @@ def expDecayCONV(x: np.ndarray, tau: float) -> np.ndarray: return np.where(x < 0, 0.0, expSymCONV(x, tau)) -# -def expDecayCONV_kernel_width(tau: float | None = None) -> int: - """Kernel width multiplier for decay exponential (6×tau).""" - - return 6 - - # def expRiseCONV(x: np.ndarray, tau: float) -> np.ndarray: """ @@ -475,13 +400,6 @@ def expRiseCONV(x: np.ndarray, tau: float) -> np.ndarray: return np.where(x > 0, 0.0, expSymCONV(x, tau)) -# -def expRiseCONV_kernel_width(tau: float | None = None) -> int: - """Kernel width multiplier for rise exponential (6×tau).""" - - return 6 - - # def boxCONV(x: np.ndarray, width: float) -> np.ndarray: """ @@ -504,7 +422,98 @@ def boxCONV(x: np.ndarray, width: float) -> np.ndarray: # -def boxCONV_kernel_width(width: float | None = None) -> int: - """Kernel width multiplier for box (1×width).""" +# edge-mass companions +# exact exterior masses of each kernel body (same normalization as the +# body) for the edge-value padding of the kernel-matrix convolution: +# M_L = integral over (-inf, t[0]] = upper tail at dt_left = t - t[0], +# M_R = integral over [t[-1], inf) = lower tail at dt_right = t - t[-1]. +# Companions validate their parameters (strictly positive, finite): +# they run on every evaluation, so they are the backstop for +# expression-driven kernel parameters that bypass the model-load bound +# checks (e.g. boxCONV width = 0 would otherwise silently become the +# identity operator). Private (excluded from registry discovery); +# dispatched via CONV_EDGE_MASS below. +# + + +# +def _validate_kernel_par(name: str, value: float) -> None: + """Reject nonpositive or non-finite kernel parameters at evaluation.""" + + if not (np.isfinite(value) and value > 0): + raise ValueError( + f"Convolution kernel parameter '{name}' must be strictly " + f"positive and finite, got {value}." + ) + + +# +def _gaussCONV_edge_mass( + dt_left: np.ndarray, dt_right: np.ndarray, SD: float +) -> tuple[np.ndarray, np.ndarray]: + """Exterior masses of the peak-1 Gaussian body (erfc tail forms).""" + + _validate_kernel_par("SD", SD) + scale = SD * np.sqrt(np.pi / 2) + M_L = scale * erfc(dt_left / (np.sqrt(2) * SD)) + M_R = scale * erfc(-dt_right / (np.sqrt(2) * SD)) + return np.asarray(M_L), np.asarray(M_R) + + +# +def _expSymCONV_edge_mass( + dt_left: np.ndarray, dt_right: np.ndarray, tau: float +) -> tuple[np.ndarray, np.ndarray]: + """Exterior masses of exp(-|x|/tau); dt_left >= 0 and dt_right <= 0.""" + + _validate_kernel_par("tau", tau) + M_L = tau * np.exp(-dt_left / tau) + M_R = tau * np.exp(dt_right / tau) + return np.asarray(M_L), np.asarray(M_R) - return 1 + +# +def _expDecayCONV_edge_mass( + dt_left: np.ndarray, dt_right: np.ndarray, tau: float +) -> tuple[np.ndarray, np.ndarray]: + """Exterior masses of the causal kernel: zero body for x < 0.""" + + _validate_kernel_par("tau", tau) + M_L = tau * np.exp(-dt_left / tau) + M_R = np.zeros_like(dt_right) + return np.asarray(M_L), M_R + + +# +def _expRiseCONV_edge_mass( + dt_left: np.ndarray, dt_right: np.ndarray, tau: float +) -> tuple[np.ndarray, np.ndarray]: + """Exterior masses of the anti-causal kernel: zero body for x > 0.""" + + _validate_kernel_par("tau", tau) + M_L = np.zeros_like(dt_left) + M_R = tau * np.exp(dt_right / tau) + return M_L, np.asarray(M_R) + + +# +def _boxCONV_edge_mass( + dt_left: np.ndarray, dt_right: np.ndarray, width: float +) -> tuple[np.ndarray, np.ndarray]: + """Exterior masses of the unit box on [-width/2, width/2].""" + + _validate_kernel_par("width", width) + M_L = np.clip(width / 2 - dt_left, 0.0, width) + M_R = np.clip(dt_right + width / 2, 0.0, width) + return np.asarray(M_L), np.asarray(M_R) + + +# kernel name -> edge-mass companion; single source of truth consumed by +# both evaluation paths (mcp.Component.convolve and the GIR evaluator) +CONV_EDGE_MASS: dict[str, Callable] = { + "gaussCONV": _gaussCONV_edge_mass, + "expSymCONV": _expSymCONV_edge_mass, + "expDecayCONV": _expDecayCONV_edge_mass, + "expRiseCONV": _expRiseCONV_edge_mass, + "boxCONV": _boxCONV_edge_mass, +} diff --git a/src/trspecfit/graph_ir.py b/src/trspecfit/graph_ir.py index 0db9126..2540e18 100644 --- a/src/trspecfit/graph_ir.py +++ b/src/trspecfit/graph_ir.py @@ -27,6 +27,8 @@ from trspecfit.functions import energy as fcts_energy from trspecfit.functions import profile as fcts_profile +from trspecfit.functions import time as fcts_time +from trspecfit.utils.arrays import ConvOperator, conv_matrix_operator if TYPE_CHECKING: from trspecfit.mcp import Component, Model, Par @@ -178,18 +180,14 @@ class ConvKernelKind(IntEnum): """ GAUSSCONV = 0 - LORENTZCONV = 1 - VOIGTCONV = 2 - EXPSYMCONV = 3 - EXPDECAYCONV = 4 - EXPRISECONV = 5 - BOXCONV = 6 + EXPSYMCONV = 1 + EXPDECAYCONV = 2 + EXPRISECONV = 3 + BOXCONV = 4 _FUNCTION_NAME_TO_CONV_KERNEL: dict[str, ConvKernelKind] = { "gaussCONV": ConvKernelKind.GAUSSCONV, - "lorentzCONV": ConvKernelKind.LORENTZCONV, - "voigtCONV": ConvKernelKind.VOIGTCONV, "expSymCONV": ConvKernelKind.EXPSYMCONV, "expDecayCONV": ConvKernelKind.EXPDECAYCONV, "expRiseCONV": ConvKernelKind.EXPRISECONV, @@ -518,15 +516,19 @@ class ScheduledPlan2D: # --- Resolved-trace convolution program --- # Each conv step rewrites a trace row in-place after its PARAM_PLUS_TRACE # is fully resolved. Chained CONVOLUTION nodes emit multiple steps - # targeting the same row, executed in order. Kernel values and the - # kernel support are recomputed per theta from conv_param_rows, so the - # support tracks the fitted width. Only ``package == "time"`` kernels - # are lowered. + # targeting the same row, executed in order. The kernel-matrix + # operator (conv_operator) is theta-independent and shared by all + # steps; per theta only the elementwise kernel evaluation on the + # deduplicated dt values, the analytic edge masses (resolved via + # CONV_EDGE_MASS_DISPATCH by conv_func_ids -- no callables stored + # here), and a matmul remain, so all array shapes are static. + # Only ``package == "time"`` kernels are lowered. n_conv_steps: int conv_target_rows: np.ndarray # (n_conv_steps,) int -- trace row rewritten conv_func_ids: np.ndarray # (n_conv_steps,) int -- kernel function registry id conv_param_indptr: np.ndarray # (n_conv_steps + 1,) int -- CSR row pointers conv_param_rows: np.ndarray # (total_conv_params,) int -- kernel param trace rows + conv_operator: ConvOperator | None # None when n_conv_steps == 0 # --- Profile-varying parameter groups (fixed aux_axis shape) --- n_aux: int @@ -2375,9 +2377,9 @@ def schedule_2d(graph: GraphIR) -> ScheduledPlan2D: n_conv_steps = len(conv_nodes_topo) if n_conv_steps > 0 and n_time < 2: raise ValueError( - "Convolution requires a time axis with at least 2 points " - f"to determine the kernel step size, got {n_time}." + f"Convolution requires a time axis with at least 2 points, got {n_time}." ) + conv_operator = conv_matrix_operator(graph.time) if n_conv_steps > 0 else None conv_target_rows_list: list[int] = [] conv_func_ids_list: list[int] = [] @@ -2389,6 +2391,13 @@ def schedule_2d(graph: GraphIR) -> ScheduledPlan2D: kernel_kind = _FUNCTION_NAME_TO_CONV_KERNEL.get(conv_node.function_name) if kernel_kind is None: raise ValueError(f"Unknown convolution kernel: {conv_node.function_name!r}") + if conv_node.function_name not in fcts_time.CONV_EDGE_MASS: + raise ValueError( + f"Convolution kernel '{conv_node.function_name}' has no " + "edge-mass companion in functions.time.CONV_EDGE_MASS; " + "register one (exact exterior masses of the kernel body) " + "before scheduling." + ) conv_func_ids_list.append(int(kernel_kind)) target_row = _resolve_convolution_target_row( @@ -2514,7 +2523,6 @@ def schedule_2d(graph: GraphIR) -> ScheduledPlan2D: resolve_param_traces( param_traces_init, - graph.time, resolution_kinds, resolution_indices, dyn_group_target_row, @@ -2531,6 +2539,7 @@ def schedule_2d(graph: GraphIR) -> ScheduledPlan2D: conv_func_ids, conv_param_indptr, conv_param_rows, + conv_operator, ) # ------------------------------------------------------------------ # @@ -2649,6 +2658,7 @@ def schedule_2d(graph: GraphIR) -> ScheduledPlan2D: conv_func_ids=conv_func_ids, conv_param_indptr=conv_param_indptr, conv_param_rows=conv_param_rows, + conv_operator=conv_operator, ) diff --git a/src/trspecfit/mcp.py b/src/trspecfit/mcp.py index e7c6513..2555957 100644 --- a/src/trspecfit/mcp.py +++ b/src/trspecfit/mcp.py @@ -434,7 +434,7 @@ def add_components(self, comps_list: list["Component"]) -> None: - energy/time axes from model - parent_model reference (for finding other parameters) - subcycle time axis (for multi-cycle Dynamics) - - kernel time axis (for convolution components) + - kernel-matrix convolution operator (for convolution components) **Model Updates:** After adding components, the model's lmfit_pars and parameter_names @@ -454,7 +454,6 @@ def add_components(self, comps_list: list["Component"]) -> None: self.peak_fcts.append(comp.fct) # Share axis references (not copies) with components. # Contract: parent must not rebind these after propagation. - # Exception: conv components get a kernel time axis below. comp.energy = self.energy comp.time = self.time comp.aux_axis = self.aux_axis @@ -465,9 +464,35 @@ def add_components(self, comps_list: list["Component"]) -> None: if self.time is None: raise ValueError("Model time axis required for Dynamics components") comp.time_n_sub = np.ones(len(self.time)) # initialize all active - # if comp should be convoluted it will be defined on a t_kernel axis - if comp.comp_type == "conv": - comp.time = Component.create_t_kernel(comp) + # conv components: build (and validate) the kernel-matrix + # operator now so a bad time axis, a kernel without an + # edge-mass companion, or non-positive/missing width bounds + # fail at model construction instead of mid-fit + if comp.comp_type == "conv" and comp.package == fcts_time: + for par_name, par_info in comp.par_dict.items(): + if isinstance(par_info[0], str): + continue # expressions: companions validate at eval + init_val = par_info[0] + vary_level = ( + ulmfit.vary_to_level(par_info[1]) + if len(par_info) >= 2 + else "file" + ) + lower = par_info[2] if len(par_info) >= 4 else None + if ( + init_val <= 0 + or (lower is not None and lower <= 0) + or (vary_level != "static" and lower is None) + ): + raise ValueError( + f"Convolution kernel parameter '{par_name}' of " + f"'{comp.fct_str}' must be strictly positive: got " + f"init={init_val}, min={lower}. Kernel widths and " + "timescales require positive values, and varying " + "parameters require an explicit positive lower " + "bound (e.g. [0.4, True, 1e-6, 1])." + ) + comp.conv_operator() # populate pars attribute in the component comp.create_pars(prefix=prefix) @@ -865,18 +890,11 @@ def combine(value: np.ndarray, comp: "Component", t_ind: int = 0) -> np.ndarray: # convolute component with existing spectrum if comp.comp_type == "conv": if comp.package == fcts_energy: - x_axis = comp.energy - print("convolution of spectral components not defined") - elif comp.package == fcts_time: - x_axis = comp.time - else: - x_axis = None - # - if x_axis is None: raise ValueError( - f"Convolution axis not defined for component '{comp.name}'" + f"Convolution of spectral (energy) components is not " + f"supported (component '{comp.comp_name}')." ) - return uarr.my_conv(x=x_axis, y=value, kernel=np.asarray(comp.value(t_ind))) + return comp.convolve(value, t_ind) raise ValueError(f"Unknown component type: {comp.comp_type}") # @@ -1287,6 +1305,9 @@ def __init__( self.aux_axis: np.ndarray | None = None # parent model reference self.parent_model: Model | None = None + # lazy kernel-matrix convolution operator: (axis_ref, operator); + # rebuilt if the time axis is rebound + self._conv_cache: tuple[np.ndarray, uarr.ConvOperator] | None = None # def __repr__(self) -> str: @@ -1307,6 +1328,9 @@ def __getstate__(self) -> dict[str, Any]: state = self.__dict__.copy() state["package"] = self.package.__name__ state["parent_model"] = None + # drop the conv-operator cache: it holds an identity reference to + # the time axis that pickling would sever; it rebuilds lazily + state["_conv_cache"] = None return state # @@ -1315,6 +1339,7 @@ def __setstate__(self, state: dict[str, Any]) -> None: package_name = state.pop("package") self.__dict__.update(state) + self.__dict__.setdefault("_conv_cache", None) self.package = importlib.import_module(package_name) # [automatic] create self.fct attribute that will update if either @@ -1628,46 +1653,77 @@ def describe(self, detail: int = 1) -> None: print() # - def create_t_kernel(self, *, par_values: list[Any] | None = None) -> np.ndarray: + def conv_operator(self) -> uarr.ConvOperator: """ - Create time axis for convolution kernel. + Kernel-matrix convolution operator for this component's time axis. - Convolution kernels need a time axis that extends beyond the data - time axis to properly handle edge effects. This method creates an - appropriately sized kernel axis based on the kernel width. - - Parameters - ---------- - par_values : list, optional - Current kernel parameter values. Defaults to the initial - values from par_dict (model construction). Component.value - passes the live values so the support tracks the fitted width. + Builds the theta-independent operator (deduplicated ``dt`` + values, gather indices, quadrature weights, edge-mass abscissae) + via ``uarr.conv_matrix_operator`` and caches it. The cache is + keyed on the identity of ``self.time`` so a rebound axis + triggers a rebuild. Also validates that the kernel has an + edge-mass companion registered in ``CONV_EDGE_MASS``. Returns ------- - ndarray - Kernel time axis, centered at 0 and extending ±(width * kernel_parameter) + ConvOperator + Precomputed operator for ``uarr.conv_matrix_apply``. """ - # get kernel parameters i.e. component parameters - if par_values is None: - par_values = cast( - "list[Any]", ulmfit.par_extract(self.par_dict, return_type="list") - ) - # define kernel time axis. Kernel-width helpers may inspect the - # full parameter list for multi-parameter kernels such as Voigt. - kernel_width = getattr(fcts_time, self.fct_str + "_kernel_width")(*par_values) - t_range = par_values[0] * kernel_width if self.time is None: raise ValueError(f"time axis of component {self.fct_str} not defined") - if len(self.time) < 2: + if self.fct_str not in fcts_time.CONV_EDGE_MASS: raise ValueError( - f"Convolution component {self.fct_str} requires a time axis " - f"with at least 2 points to determine the kernel step size, " - f"got {len(self.time)}." + f"Convolution kernel '{self.fct_str}' has no edge-mass " + "companion in functions.time.CONV_EDGE_MASS; register " + "one (exact exterior masses of the kernel body) to use " + "this kernel." ) - t_step = self.time[1] - self.time[0] - return uarr.conv_kernel_support(t_range, t_step) + if self._conv_cache is None or self._conv_cache[0] is not self.time: + if len(self.time) < 2: + raise ValueError( + f"Convolution component {self.fct_str} requires a time " + f"axis with at least 2 points, got {len(self.time)}." + ) + self._conv_cache = (self.time, uarr.conv_matrix_operator(self.time)) + return self._conv_cache[1] + + # + def convolve(self, y: np.ndarray, t_ind: int = 0) -> np.ndarray: + """ + Convolve a signal with this kernel component. + + Evaluates the kernel function elementwise on the precomputed + time-difference values at the current parameter values, computes + the exact analytic exterior masses via the kernel's + ``CONV_EDGE_MASS`` companion, and applies the + quadrature-weighted, row-normalized kernel matrix. Exact on any + strictly increasing time axis (uniform or not); kernel mass + beyond the axis contributes through the edge samples + (edge-value padding semantics, no support truncation). + + Parameters + ---------- + y : ndarray + Signal sampled on this component's time axis. + t_ind : int, default=0 + Time index for parameter evaluation (kernel parameters are + time-constant, but expression machinery expects an index). + + Returns + ------- + ndarray + Convolved signal, same length as ``y``. + """ + + pars = [p.value(t_ind, update_t_model=t_ind == 0) for p in self.pars] + operator = self.conv_operator() + # companion first: it validates the parameters, so the kernel + # body never sees a nonpositive width + edge_mass = fcts_time.CONV_EDGE_MASS[self.fct_str] + mass_left, mass_right = edge_mass(operator.dt_left, operator.dt_right, *pars) + kernel_values = np.asarray(self.fct(operator.dt_unique, *pars), np.float64) + return uarr.conv_matrix_apply(operator, kernel_values, mass_left, mass_right, y) # def value(self, t_ind: int = 0, **kwargs) -> np.ndarray: @@ -1738,11 +1794,10 @@ def value(self, t_ind: int = 0, **kwargs) -> np.ndarray: raise ValueError( f"Time axis not defined for component '{self.comp_name}'" ) - # conv kernels: rebuild the support from the current parameter - # values so the axis tracks the fitted width (a frozen support - # would truncate the kernel once the width grows past its init) - if self.comp_type == "conv": - self.time = self.create_t_kernel(par_values=pars) + # conv kernels evaluate on the model time axis here (kernel + # centered at t=0) — used for plotting/inspection only; the + # convolution itself goes through Component.convolve, which + # evaluates the kernel on the dt matrix if self.subcycle == 0: # single cycle return np.asarray(self.fct(self.time, *pars, **kwargs)) # multi-cycle diff --git a/src/trspecfit/utils/arrays.py b/src/trspecfit/utils/arrays.py index b255746..e00f33c 100644 --- a/src/trspecfit/utils/arrays.py +++ b/src/trspecfit/utils/arrays.py @@ -12,7 +12,7 @@ import math from decimal import Decimal -from typing import Literal, cast, overload +from typing import Literal, NamedTuple, cast, overload import numpy as np import pandas as pd @@ -311,38 +311,182 @@ def pad_x_y( # -def conv_kernel_support(t_range: float, t_step: float) -> NDArray[np.float64]: +# +class ConvOperator(NamedTuple): + """Theta-independent part of the kernel-matrix convolution. + + Built once per time axis by ``conv_matrix_operator``; consumed per + kernel-parameter set by ``conv_matrix_apply``. The kernel function + is evaluated on ``dt_unique`` only (kernels are elementwise, and dt + values repeat heavily on uniform or piecewise-uniform axes), then + gathered back into the full matrix via ``gather_idx``. + + ``dt_left``/``dt_right`` are the abscissae at which per-kernel + edge-mass companions evaluate the exact exterior kernel mass + (edge-value padding semantics; see ``conv_matrix_apply``). + """ + + dt_unique: NDArray[np.float64] # (n_unique,) sorted unique t_i - t_j + gather_idx: NDArray[np.intp] # (n_t, n_t) index into dt_unique + quad_weights: NDArray[np.float64] # (n_t,) trapezoid weights + dt_left: NDArray[np.float64] # (n_t,) t - t[0], >= 0 + dt_right: NDArray[np.float64] # (n_t,) t - t[-1], <= 0 + + +# +def conv_matrix_operator(t: ArrayLike) -> ConvOperator: + """ + Build the theta-independent part of the kernel-matrix convolution. + + The convolution ``y_conv = K @ y`` with + ``K[i, j] = g(t_i - t_j; theta) * w_j`` (rows normalized) is exact + quadrature on any monotonic axis — the axis enters through the + ``dt`` matrix and the weights, so non-uniform sampling is handled + correctly. Everything that does not depend on the kernel parameters + is built here, once per axis. + + Kernel mass falling outside the data window is handled analytically: + the signal is assumed constant beyond the window (edge-value + padding), so the exterior contribution of row ``i`` is + ``y[0] * M_L(i) + y[-1] * M_R(i)`` where ``M_L(i)`` is the exact + integral of the kernel body over ``(-inf, t[0]]`` (an upper-tail + mass at ``dt_left[i] = t_i - t[0]``) and ``M_R(i)`` the integral + over ``[t[-1], inf)`` (a lower-tail mass at + ``dt_right[i] = t_i - t[-1]``). The masses are computed by + per-kernel companions (``CONV_EDGE_MASS`` in ``functions/time.py``) + and passed to ``conv_matrix_apply`` — no ghost points, no support + truncation for any kernel width. + + The ``(n_t, n_t)`` dt matrix is stored deduplicated: kernel + functions evaluate on ``dt_unique`` (typically ``O(n_t)`` values on + uniform or piecewise-uniform axes instead of ``O(n_t^2)``) and + ``conv_matrix_apply`` gathers the values back by index. This is a + pure optimization — the gathered matrix is bit-identical to direct + evaluation on the full dt matrix. + + Parameters + ---------- + t : array_like + Strictly increasing time axis, at least 2 samples. + + Returns + ------- + ConvOperator + ``(dt_unique, gather_idx, quad_weights, dt_left, dt_right)``. + """ + + t_arr = np.asarray(t, dtype=np.float64) + if t_arr.ndim != 1 or t_arr.size < 2: + raise ValueError( + "Convolution requires a 1D time axis with at least 2 points, " + f"got shape {t_arr.shape}" + ) + if not np.all(np.isfinite(t_arr)): + raise ValueError("Convolution time axis contains non-finite values") + if np.any(np.diff(t_arr) <= 0): + raise ValueError( + "Convolution time axis must be strictly increasing; " + "sort the axis (and data) before fitting." + ) + + # True trapezoid weights: half-cells at both window edges (the + # exterior beyond the half-cells is covered exactly by the analytic + # edge masses; np.gradient would give full end cells and + # double-count against them). + steps = np.diff(t_arr) + quad_weights = np.empty_like(t_arr) + quad_weights[0] = steps[0] / 2 + quad_weights[-1] = steps[-1] / 2 + quad_weights[1:-1] = (t_arr[2:] - t_arr[:-2]) / 2 + + dt = t_arr[:, np.newaxis] - t_arr[np.newaxis, :] + dt_unique, inverse = np.unique(dt, return_inverse=True) + gather_idx = inverse.reshape(dt.shape).astype(np.intp, copy=False) + dt_left = t_arr - t_arr[0] + dt_right = t_arr - t_arr[-1] + return ConvOperator(dt_unique, gather_idx, quad_weights, dt_left, dt_right) + + +# +def conv_matrix_apply( + operator: ConvOperator, + kernel_values: NDArray[np.float64], + edge_mass_left: NDArray[np.float64], + edge_mass_right: NDArray[np.float64], + y: ArrayLike, +) -> NDArray[np.float64]: """ - Build a symmetric, odd-length time axis for a convolution kernel. + Apply the kernel-matrix convolution for one set of kernel parameters. - Rebuilt from the current kernel parameter values at every model - evaluation so the support tracks the fitted width — a frozen support - silently truncates the kernel when the width grows past its initial - value. + Consumes the kernel evaluated elementwise on ``operator.dt_unique`` + plus the analytic exterior masses evaluated at ``operator.dt_left`` + / ``operator.dt_right`` (edge-value padding semantics: the signal + is assumed constant beyond the window). Each row is normalized so a + constant signal is preserved exactly. Parameters ---------- - t_range : float - Half-width of the kernel support, typically - ``kernel_par * kernel_width(...)`` from the ``*_kernel_width`` - helpers in trspecfit.functions.time - t_step : float - Time axis step size (matches the data time axis) + operator : ConvOperator + Precomputed operator from ``conv_matrix_operator``. + kernel_values : ndarray + ``(n_unique,)`` kernel evaluated on ``operator.dt_unique`` + (unnormalized). + edge_mass_left, edge_mass_right : ndarray + ``(n_t,)`` exterior kernel masses per row, from the kernel's + ``CONV_EDGE_MASS`` companion (same normalization as the body). + y : array_like + ``(n_t,)`` signal to convolve. Returns ------- ndarray - Kernel time axis ``[-n*t_step, ..., 0, ..., n*t_step]`` with - ``n = max(1, ceil(|t_range| / t_step))``, guaranteed symmetric - and odd-length so ``mode='same'`` convolution stays centered + Convolved signal, same length as ``y``. """ - if not np.isfinite(t_range): - raise ValueError(f"Kernel support range is not finite: {t_range}") - if not np.isfinite(t_step) or t_step <= 0: - raise ValueError(f"Kernel time step must be positive: {t_step}") - n = max(1, int(np.ceil(abs(t_range) / t_step))) - return np.arange(-n, n + 1, dtype=np.float64) * t_step + y_arr = np.asarray(y, dtype=np.float64) + n_t = operator.gather_idx.shape[0] + if ( + y_arr.shape != (n_t,) + or edge_mass_left.shape != (n_t,) + or edge_mass_right.shape != (n_t,) + or kernel_values.shape != operator.dt_unique.shape + ): + raise ValueError( + "Convolution inputs have wrong shapes: kernel_values " + f"{kernel_values.shape} (expected {operator.dt_unique.shape}), " + f"edge masses {edge_mass_left.shape} / {edge_mass_right.shape} " + f"and signal y {y_arr.shape} (all expected ({n_t},))." + ) + # Signed errors can cancel inside row sums, so validate sign and + # finiteness of the raw ingredients (O(n) against the O(n^2) matmul). + if np.any(kernel_values < 0) or not np.all(np.isfinite(kernel_values)): + raise ValueError( + "Convolution kernel values must be finite and nonnegative; " + "the kernel parameters are likely invalid (NaN or negative " + "width)." + ) + if ( + np.any(edge_mass_left < 0) + or np.any(edge_mass_right < 0) + or not np.all(np.isfinite(edge_mass_left)) + or not np.all(np.isfinite(edge_mass_right)) + ): + raise ValueError( + "Convolution edge masses must be finite and nonnegative; " + "the kernel's edge-mass companion or its parameters are " + "likely invalid." + ) + + interior = kernel_values[operator.gather_idx] * operator.quad_weights + row_sums = interior.sum(axis=1) + edge_mass_left + edge_mass_right + if np.any(row_sums <= 0): + raise ValueError( + "Convolution kernel matrix has non-positive row sums; the " + "kernel parameters are likely invalid (zero width)." + ) + y_conv = interior @ y_arr + edge_mass_left * y_arr[0] + y_conv += edge_mass_right * y_arr[-1] + return cast("NDArray[np.float64]", y_conv / row_sums) # diff --git a/tests/models/file_energy.yaml b/tests/models/file_energy.yaml index a7d484e..af70a9c 100644 --- a/tests/models/file_energy.yaml +++ b/tests/models/file_energy.yaml @@ -204,7 +204,7 @@ background_last: # convolution in a top-level energy model (unsupported; IRF belongs in Dynamics) energy_convolution_unsupported: gaussCONV: - SD: [5.0E-2, True, 0, 1] + SD: [5.0E-2, True, 1.0E-6, 1] GLP: A: [20, True, 5, 25] x0: [84.5, True, 82, 88] diff --git a/tests/models/file_time.yaml b/tests/models/file_time.yaml index 5f2fb95..a23c3a7 100644 --- a/tests/models/file_time.yaml +++ b/tests/models/file_time.yaml @@ -16,7 +16,7 @@ IRF: # define Gauss to convolve everything with # (instrumental response function) gaussCONV: - SD: [5.0E-2, True, 0, 1] + SD: [5.0E-2, True, 1.0E-6, 1] MonoExpPos: # expFun(t, A, tau, t0) @@ -85,7 +85,7 @@ MonoSqrt: # identifiable from the data, narrow enough not to bury the expFun dynamics MonoExpPosIRF: gaussCONV: - SD: [0.4, True, 0, 1] + SD: [0.4, True, 1.0E-6, 1] expFun: A: [1, True, 0, 5] tau: [2.5, True, 1, 10] @@ -97,24 +97,7 @@ MonoExpPosIRF: # recovery target. MonoExpPosIRFNarrow: gaussCONV: - SD: [5.0E-2, True, 0, 1] - expFun: - A: [1, True, 0, 5] - tau: [2.5, True, 1, 10] - t0: [0, False, 0, 1] - -MonoExpPosLorentzIRF: - lorentzCONV: - W: [0.5, True, 0.01, 5] - expFun: - A: [1, True, 0, 5] - tau: [2.5, True, 1, 10] - t0: [0, False, 0, 1] - -MonoExpPosVoigtIRF: - voigtCONV: - SD: [0.1, True, 0.01, 1] - W: [0.1, True, 0.01, 1] + SD: [5.0E-2, True, 1.0E-6, 1] expFun: A: [1, True, 0, 5] tau: [2.5, True, 1, 10] @@ -156,7 +139,7 @@ MonoExpPosBoxIRF: # sequence (two conv steps targeting one row in the lowered plan) MonoExpPosDoubleIRF: gaussCONV: - SD: [0.4, True, 0, 1] + SD: [0.4, True, 1.0E-6, 1] boxCONV: width: [2.0, True, 0.1, 20] expFun: @@ -196,7 +179,7 @@ conv_last: tau: [2.5, True, 1, 10] t0: [0, False, 0, 1] gaussCONV: - SD: [5.0E-2, True, 0, 1] + SD: [5.0E-2, True, 1.0E-6, 1] # expression referencing a parameter outside the dynamics model # (must be rejected at add_time_dependence; energy-model parameters # are not in a dynamics model's namespace) diff --git a/tests/test_arrays.py b/tests/test_arrays.py index d10edf1..29d7c06 100644 --- a/tests/test_arrays.py +++ b/tests/test_arrays.py @@ -1,17 +1,55 @@ -"""Tests for trspecfit.utils.arrays — running_mean, conv_kernel_support, -sign_change, my_conv.""" +"""Tests for trspecfit.utils.arrays — running_mean, kernel-matrix +convolution, sign_change, my_conv.""" import numpy as np import pytest - +from scipy.stats import norm + +from trspecfit.functions.time import ( + CONV_EDGE_MASS, + erfFun, + expDecayCONV, + expFun, + expRiseCONV, + gaussCONV, +) from trspecfit.utils.arrays import ( - conv_kernel_support, + conv_matrix_apply, + conv_matrix_operator, my_conv, running_mean, sign_change, ) +# +def _conv_matrix(t, kernel_fct, *kernel_pars, y): + """Build the operator for t and convolve y with the given kernel.""" + + operator = conv_matrix_operator(t) + kernel_values = kernel_fct(operator.dt_unique, *kernel_pars) + edge_mass = CONV_EDGE_MASS[kernel_fct.__name__] + mass_left, mass_right = edge_mass(operator.dt_left, operator.dt_right, *kernel_pars) + return conv_matrix_apply(operator, kernel_values, mass_left, mass_right, y) + + +# +def _dense_reference(t, y_fct, kernel_fct, *kernel_pars, t_step=0.005, margin=80.0): + """Continuous-convolution reference on a dense uniform grid. + + Evaluates the signal analytically on a fine grid extending well past + both ends of t (so edge effects cannot reach the window), convolves + with the normalized kernel, and interpolates back onto t. + """ + + t_fine = np.arange(t[0] - margin, t[-1] + margin, t_step) + y_fine = y_fct(t_fine) + kernel = kernel_fct(t_fine - t_fine[t_fine.size // 2], *kernel_pars) + kernel = kernel / kernel.sum() + y_conv_fine = np.convolve(y_fine, kernel, mode="same") + return np.interp(t, t_fine, y_conv_fine) + + # # class TestMyConv: @@ -106,68 +144,305 @@ def test_no_crossing(self): # # -class TestConvKernelSupport: - """Tests for the convolution kernel support builder.""" +class TestConvMatrixOperator: + """Tests for the theta-independent operator builder.""" + + # + def test_shapes(self): + """Operator arrays are interior-only: (n, n) matrix, (n,) vectors.""" + + t = np.linspace(0, 10, 21) + operator = conv_matrix_operator(t) + assert operator.gather_idx.shape == (t.size, t.size) + assert operator.quad_weights.shape == (t.size,) + assert operator.dt_left.shape == (t.size,) + assert operator.dt_right.shape == (t.size,) + + # + def test_dt_matrix_reconstructs(self): + """Gathered dt values reconstruct to t_i - t_j.""" + + t = np.array([0.0, 1.0, 3.0, 7.0]) + operator = conv_matrix_operator(t) + dt = operator.dt_unique[operator.gather_idx] + np.testing.assert_allclose(dt, t[:, None] - t[None, :]) + + # + def test_edge_mass_abscissae(self): + """dt_left/dt_right are the offsets from the window edges.""" + + t = np.array([0.0, 1.0, 3.0, 7.0]) + operator = conv_matrix_operator(t) + np.testing.assert_allclose(operator.dt_left, t - t[0]) + np.testing.assert_allclose(operator.dt_right, t - t[-1]) + assert np.all(operator.dt_left >= 0) + assert np.all(operator.dt_right <= 0) + + # + def test_dt_unique_deduplicates_uniform_axis(self): + """On a uniform axis dt values collapse to O(n) unique entries.""" + + t = np.arange(0, 10, 0.5) + operator = conv_matrix_operator(t) + # all row/column offsets on a uniform grid: 2*n_t - 1 values + assert operator.dt_unique.size == 2 * t.size - 1 + assert operator.dt_unique.size < operator.gather_idx.size + + # + def test_trapezoid_weights(self): + """True trapezoid weights: half-cells at both window edges. + + The exterior beyond the edge half-cells is covered exactly by + the analytic edge masses; full end cells (np.gradient) would + double-count against them. + """ + + t = np.arange(0, 10, 0.5) + operator = conv_matrix_operator(t) + np.testing.assert_allclose(operator.quad_weights[1:-1], 0.5) + np.testing.assert_allclose(operator.quad_weights[[0, -1]], 0.25) + # non-uniform: interior weights are the centered half-spans + t_nu = np.array([0.0, 1.0, 3.0, 7.0]) + op_nu = conv_matrix_operator(t_nu) + np.testing.assert_allclose(op_nu.quad_weights, [0.5, 1.5, 3.0, 2.0]) + + # + def test_single_point_axis_raises(self): + """A 1-point axis raises a clear error.""" + + with pytest.raises(ValueError, match="at least 2 points"): + conv_matrix_operator(np.array([0.0])) + + # + def test_non_monotonic_axis_raises(self): + """A non-increasing axis raises instead of silently misconvolving.""" + + with pytest.raises(ValueError, match="strictly increasing"): + conv_matrix_operator(np.array([0.0, 1.0, 0.5])) + with pytest.raises(ValueError, match="strictly increasing"): + conv_matrix_operator(np.array([0.0, 1.0, 1.0, 2.0])) + + # + def test_nonfinite_axis_raises(self): + """A NaN in the axis raises a clear error.""" + + with pytest.raises(ValueError, match="non-finite"): + conv_matrix_operator(np.array([0.0, np.nan, 1.0])) + + +# +# +class TestConvMatrixApply: + """Numerical behavior of the kernel-matrix convolution.""" + + # + def test_constant_preserved_on_nonuniform_axis(self): + """Row normalization preserves a constant signal exactly.""" + + t = np.concatenate([np.arange(-5, 2, 0.25), np.arange(2, 20, 1.0)]) + y = np.full(t.size, 3.3) + result = _conv_matrix(t, gaussCONV, 1.2, y=y) + np.testing.assert_allclose(result, 3.3, rtol=1e-12) + + # + def test_uniform_axis_matches_my_conv(self): + """Uniform axis reproduces the padded-1D-kernel path. + + Tolerance covers the old path's finite kernel support (±4*SD + for gaussCONV truncates ~3e-4 of the kernel mass). + """ + + t = np.arange(-20, 100, 0.5) + SD = 0.8 + y = expFun(t, 1.0, 5.0, 0.0) + result = _conv_matrix(t, gaussCONV, SD, y=y) + n = int(np.ceil(4 * SD / 0.5)) + support = np.arange(-n, n + 1) * 0.5 + old = my_conv(t, y, gaussCONV(support, SD)) + np.testing.assert_allclose(result, old, atol=1e-4) + + # + def test_matches_dense_reference_on_nonuniform_axis(self): + """Non-uniform axis matches the continuous convolution. + + Smooth signal (erfFun) and smooth kernel, so quadrature error is + the only deviation — measured ~1e-3 relative on this axis. The + sample-index convolution it replaced was far worse on discontinuous + signals over non-uniform axes (up to ~7% of trace max on example + 21's stepped axis). + """ + + t = np.concatenate([np.arange(-15, 5, 0.25), np.arange(5, 60, 1.0)]) + SD = 1.5 + + def signal(t_axis): + return erfFun(t_axis, 5.0, 2.0, 0.0) + + result = _conv_matrix(t, gaussCONV, SD, y=signal(t)) + reference = _dense_reference(t, signal, gaussCONV, SD) + scale = np.abs(reference).max() + assert np.abs(result - reference).max() / scale < 5e-3 # - def test_symmetric_and_odd_length(self): - """Support is symmetric around 0 with an odd number of samples.""" + def test_asymmetric_kernel_direction(self): + """Causal kernel (expDecayCONV) delays the signal, not advances it. + + Pins the sign convention K[i, j] = g(t_i - t_j): a causal kernel + (nonzero for positive time differences) draws from the past. + Compared against the old padded-1D path, which shares the + sampled-kernel semantics at the dt=0 discontinuity. + """ - axis = conv_kernel_support(3.7, 0.5) - assert axis.size % 2 == 1 - np.testing.assert_allclose(axis, -axis[::-1]) - assert axis[axis.size // 2] == 0.0 + tau = 2.0 + t = np.arange(-10, 40, 0.5) + y = expFun(t, 1.0, 8.0, 0.0) + result = _conv_matrix(t, expDecayCONV, tau, y=y) + n = int(np.ceil(6 * tau / 0.5)) + support = np.arange(-n, n + 1) * 0.5 + old = my_conv(t, y, expDecayCONV(support, tau)) + # ±6*tau truncates exp(-6) ≈ 0.25% of the old kernel's mass + np.testing.assert_allclose(result, old, atol=5e-3) + # the convolved response lags the raw signal on the rising edge + assert result[t == 1.0] < y[t == 1.0] + # and is causal: nothing before the t0=0 onset + np.testing.assert_allclose(result[t < 0.0], 0.0, atol=1e-12) # - def test_covers_t_range(self): - """Support extends to at least ±t_range.""" + def test_edge_mass_accumulation(self): + """Kernel mass beyond the window folds onto the edge samples. + + A saturated signal (constant near both ends) must stay flat at + the edges — the edge-padding assumption — instead of decaying + toward zero as pure row-truncation would produce. + """ - axis = conv_kernel_support(3.7, 0.5) - assert axis.max() >= 3.7 - assert axis.min() <= -3.7 + t = np.arange(0, 20, 0.5) + y = np.full(t.size, 2.0) + y[20:] = 5.0 # step in the middle, constant at both ends + result = _conv_matrix(t, gaussCONV, 1.0, y=y) + np.testing.assert_allclose(result[0], 2.0, rtol=1e-6) + np.testing.assert_allclose(result[-1], 5.0, rtol=1e-6) # - def test_exact_multiple(self): - """t_range on the grid gives endpoints exactly at ±t_range.""" + def test_broad_kernel_fine_start_axis_edges_exact(self): + """Broad kernel on a fine-start axis: edge masses stay exact. + + Regression for the ghost-point edge scheme this replaced: its + coverage was only n_t * boundary_step per side (here ~1.3 time + units against SD = 5), so most of the exterior kernel mass was + silently discarded and renormalized away. The analytic edge + masses have no coverage limit. Reference: identical interior + trapezoid discretization + exterior masses from an independent + implementation (scipy.stats.norm survival function). + """ + + t = np.concatenate([np.arange(0.0, 1.0, 0.01), np.arange(1.0, 31.0, 1.0)]) + SD = 5.0 + y = np.linspace(2.0, 4.0, t.size) + result = _conv_matrix(t, gaussCONV, SD, y=y) - axis = conv_kernel_support(4.0, 0.5) - np.testing.assert_allclose(axis[0], -4.0) - np.testing.assert_allclose(axis[-1], 4.0) - assert axis.size == 17 + operator = conv_matrix_operator(t) + interior = gaussCONV(t[:, None] - t[None, :], SD) * operator.quad_weights + scale = SD * np.sqrt(2 * np.pi) # peak-1 body integral + mass_left = scale * norm.sf((t - t[0]) / SD) + mass_right = scale * norm.cdf((t - t[-1]) / SD) + row_sums = interior.sum(axis=1) + mass_left + mass_right + expected = (interior @ y + mass_left * y[0] + mass_right * y[-1]) / row_sums + np.testing.assert_allclose(result, expected, rtol=1e-9) # - def test_minimum_support(self): - """t_range below one step still yields a 3-sample support.""" + def test_asymmetric_kernels_broad_edge_behavior(self): + """One-sided kernels with window-scale tau: edges stay exact. + + Left/right swap detector: a causal kernel (expDecayCONV) draws + only from the past, so the first sample sees nothing but + edge-padded y[0] and must return it exactly; the anti-causal + mirror (expRiseCONV) must return y[-1] at the last sample. With + tau comparable to the window, most of each row's mass is + exterior, so swapped left/right mass formulas fail loudly. + """ + + t = np.arange(0.0, 10.5, 0.5) + tau = 5.0 + y = np.where(t < 5.0, 1.0, 3.0) - axis = conv_kernel_support(0.01, 0.5) - np.testing.assert_allclose(axis, [-0.5, 0.0, 0.5]) + result_causal = _conv_matrix(t, expDecayCONV, tau, y=y) + np.testing.assert_allclose(result_causal[0], y[0], rtol=1e-12) + assert result_causal[-1] < y[-1] # lags behind the step + + result_anti = _conv_matrix(t, expRiseCONV, tau, y=y) + np.testing.assert_allclose(result_anti[-1], y[-1], rtol=1e-12) + assert result_anti[0] > y[0] # anticipates the step # - def test_grows_with_t_range(self): - """Doubling t_range widens the support accordingly.""" + def test_narrow_kernel_degrades_to_identity(self): + """A kernel far narrower than the step returns the input signal. + + The dt=0 diagonal keeps every row sum positive, so sub-step + kernels degrade gracefully instead of raising (the old 1D path + errored out when the sampled kernel summed to zero). + """ - narrow = conv_kernel_support(2.0, 0.5) - wide = conv_kernel_support(4.0, 0.5) - assert wide.size > narrow.size - assert wide.max() >= 2 * narrow.max() - 0.5 + t = np.arange(0, 10, 1.0) + y = np.sin(t) + result = _conv_matrix(t, gaussCONV, 1e-6, y=y) + np.testing.assert_allclose(result, y, rtol=1e-12) # - def test_nonfinite_range_raises(self): - """Non-finite t_range raises ValueError.""" + def test_nan_kernel_params_raise(self): + """Non-finite kernel parameters raise instead of propagating NaN. + + The edge-mass companion validates the parameters first; the + apply-side finite/nonnegative check on the kernel values remains + as a backstop for direct calls. + """ - with pytest.raises(ValueError, match="not finite"): - conv_kernel_support(np.nan, 0.5) - with pytest.raises(ValueError, match="not finite"): - conv_kernel_support(np.inf, 0.5) + t = np.arange(0, 10, 1.0) + y = np.sin(t) + with pytest.raises(ValueError, match="strictly positive"): + _conv_matrix(t, gaussCONV, np.nan, y=y) + operator = conv_matrix_operator(t) + bad_kernel = np.full(operator.dt_unique.shape, np.nan) + good_mass = np.full(t.size, 0.1) + with pytest.raises(ValueError, match="finite and nonnegative"): + conv_matrix_apply(operator, bad_kernel, good_mass, good_mass, y) # - def test_bad_step_raises(self): - """Non-positive or non-finite t_step raises ValueError.""" + def test_negative_edge_mass_rejected(self): + """Signed mass errors cannot cancel inside row sums silently.""" + + t = np.arange(0, 10, 1.0) + y = np.sin(t) + operator = conv_matrix_operator(t) + kernel_values = gaussCONV(operator.dt_unique, 1.0) + bad_mass = np.full(t.size, -0.1) + good_mass = np.full(t.size, 0.1) + with pytest.raises(ValueError, match="edge masses"): + conv_matrix_apply(operator, kernel_values, bad_mass, good_mass, y) - with pytest.raises(ValueError, match="positive"): - conv_kernel_support(1.0, 0.0) - with pytest.raises(ValueError, match="positive"): - conv_kernel_support(1.0, -0.5) + # + def test_wrong_shape_inputs_rejected(self): + """Mismatched kernel/mass shapes raise instead of broadcasting.""" + + t = np.arange(0, 10, 1.0) + y = np.sin(t) + operator = conv_matrix_operator(t) + kernel_values = gaussCONV(operator.dt_unique, 1.0) + mass = np.full(t.size - 1, 0.1) # wrong length + with pytest.raises(ValueError, match="wrong shapes"): + conv_matrix_apply(operator, kernel_values, mass, mass, y) + + # + def test_wrong_shape_signal_rejected(self): + """A column-vector y raises instead of broadcasting to (n_t, n_t).""" + + t = np.arange(0, 10, 1.0) + y_col = np.sin(t)[:, None] + operator = conv_matrix_operator(t) + kernel_values = gaussCONV(operator.dt_unique, 1.0) + mass = np.full(t.size, 0.1) + with pytest.raises(ValueError, match="wrong shapes"): + conv_matrix_apply(operator, kernel_values, mass, mass, y_col) # diff --git a/tests/test_config_functions.py b/tests/test_config_functions.py index 864b8c6..07f50fb 100644 --- a/tests/test_config_functions.py +++ b/tests/test_config_functions.py @@ -9,7 +9,11 @@ import pytest -from trspecfit.config.functions import get_function_parameters +from trspecfit.config.functions import ( + _module_functions, + all_functions, + get_function_parameters, +) from trspecfit.functions import energy, profile, time @@ -70,8 +74,8 @@ def test_none_has_no_params(self): def test_gaussCONV(self): assert get_function_parameters("gaussCONV") == ["SD"] - def test_voigtCONV(self): - assert get_function_parameters("voigtCONV") == ["SD", "W"] + def test_expDecayCONV(self): + assert get_function_parameters("expDecayCONV") == ["tau"] # # profile functions — first arg (x) stripped @@ -99,25 +103,18 @@ class TestNoUnderscoresInNames: """ MODULES = [energy, time, profile] - INTERNAL_SUFFIXES = ("_kernel_width",) # def _public_callables(self): - """Yield (module, name, func) for every public callable.""" + """Yield (module, name, func) for every discovered registry function.""" for mod in self.MODULES: - for name in dir(mod): - if name.startswith("_"): - continue - obj = getattr(mod, name) - if callable(obj): - yield mod, name, obj + for name in _module_functions(mod): + yield mod, name, getattr(mod, name) # def test_no_underscore_in_function_names(self): for mod, name, _func in self._public_callables(): - if any(name.endswith(s) for s in self.INTERNAL_SUFFIXES): - continue assert "_" not in name, f"{mod.__name__}.{name} contains an underscore" # @@ -130,8 +127,6 @@ def test_profile_functions_start_with_p(self): # def test_no_underscore_in_parameter_names(self): for mod, name, func in self._public_callables(): - if any(name.endswith(s) for s in self.INTERNAL_SUFFIXES): - continue sig = inspect.signature(func) for par_name in sig.parameters: assert "_" not in par_name, ( @@ -140,5 +135,27 @@ def test_no_underscore_in_parameter_names(self): ) +# +# +class TestRegistryExcludesImports: + """Function discovery only accepts functions defined in the modules. + + Imported helpers (scipy.special functions, typing constructs) are + public module attributes; if discovery accepted them, a malformed + YAML component named e.g. 'erfc' would pass function-name validation + and only fail during evaluation. + """ + + # + def test_imported_names_not_discovered(self): + discovered = set(all_functions()) + assert {"erf", "erfc", "wofz", "Callable"}.isdisjoint(discovered) + + # + def test_registry_functions_still_discovered(self): + discovered = set(all_functions()) + assert {"GLP", "expFun", "gaussCONV", "pGauss", "none"} <= discovered + + if __name__ == "__main__": pytest.main([__file__]) diff --git a/tests/test_evaluate_2d.py b/tests/test_evaluate_2d.py index 7e2985e..745c431 100644 --- a/tests/test_evaluate_2d.py +++ b/tests/test_evaluate_2d.py @@ -739,9 +739,10 @@ class TestDynamicsConvolution: Covers plan encoding (conv program layout, resolution ordering) and numerical parity against ``Model.create_value_2d()``. - The IRF path rewrites a resolved trace row in place via - ``my_conv`` -- the same code MCP calls -- so tolerance matches the - other OpKind parity tests. + The IRF path rewrites a resolved trace row in place via the + kernel-matrix operator (``conv_matrix_apply`` on the plan's + precomputed dt matrix) -- the same code MCP calls -- so tolerance + matches the other OpKind parity tests. """ # @@ -804,30 +805,43 @@ def test_conv_param_rows_valid(self): assert 0 <= int(row) < plan.n_params # - def test_conv_support_tracks_grown_kernel_width(self): + def test_conv_parity_when_kernel_width_grows(self): """Parity holds when the kernel width grows well past its init. - Regression guard for the frozen-support bug: the kernel support - used to be sized once from the initial SD, silently truncating - the kernel (and breaking parity) once the fitted SD grew past - it. Both paths now rebuild the support from the current value. + Regression guard descended from the frozen-support bug of the + old 1D-kernel path (support sized once from the initial SD, + silently truncating a grown kernel). The kernel-matrix + operator has no support at all -- the dt matrix spans the full + axis regardless of theta -- so a width far above its init must + stay in parity with no shape change anywhere. """ plan, _graph, model = self._make_irf_plan(dyn_model="MonoExpPosIRFNarrow") theta = _compare_evaluator_vs_interpreter(model, plan) sd_idx = plan.opt_param_names.index("GLP_01_A_gaussCONV_SD") - # Narrow SD init is 5e-2 on a dt=2.2 axis; +0.6 grows the support - # from a sub-sample kernel to a multi-sample one (within bounds) + # Narrow SD init is 5e-2 on a dt=2.2 axis; +0.6 grows the kernel + # from sub-sample to multi-sample (within bounds) _perturb_theta(plan, model, theta, [sd_idx], [0.6]) - # interpreter side: the kernel axis was rebuilt to span the - # grown width (±4*SD for gaussCONV) - A_par = next(p for p in model.components[0].pars if p.name == "GLP_01_A") - assert A_par.t_model is not None # type guard - conv_comp = next(c for c in A_par.t_model.components if c.comp_type == "conv") - assert conv_comp.time is not None # type guard - SD_grown = theta[sd_idx] + 0.6 - assert conv_comp.time.max() >= 4 * SD_grown + # + def test_conv_operator_precomputed_on_plan(self): + """The plan carries the theta-independent kernel-matrix operator. + + Static shapes are the point of the operator (no per-theta kernel + arrays): the interior gather matrix is (n_time, n_time) and the + edge-mass abscissae match the axis. The plan stores no + callables — edge-mass companions resolve via + CONV_EDGE_MASS_DISPATCH from the numeric conv_func_ids. + """ + + plan, _graph, _model = self._make_irf_plan() + op = plan.conv_operator + assert op is not None # type guard + n_time = plan.n_time + assert op.gather_idx.shape == (n_time, n_time) + assert op.quad_weights.shape == (n_time,) + assert op.dt_left.shape == (n_time,) + assert op.dt_right.shape == (n_time,) # def test_conv_step_runs_after_dynamics(self): @@ -873,11 +887,8 @@ def test_non_irf_has_empty_conv_program(self): # Per-kernel parity: every lowerable kernel must match MCP at # initial theta AND under perturbation of every kernel parameter. # Parametrized by dyn_model YAML and the list of (param_suffix, delta) - # pairs to perturb -- one entry per kernel param, so voigtCONV's - # two-param case is covered alongside the one-param kernels. + # pairs to perturb -- one entry per kernel param. _KERNEL_PARITY_CASES = [ - ("MonoExpPosLorentzIRF", [("lorentzCONV_W", 0.2)]), - ("MonoExpPosVoigtIRF", [("voigtCONV_SD", 0.05), ("voigtCONV_W", 0.05)]), ("MonoExpPosExpSymIRF", [("expSymCONV_tau", 0.5)]), ("MonoExpPosExpDecayIRF", [("expDecayCONV_tau", 0.5)]), ("MonoExpPosExpRiseIRF", [("expRiseCONV_tau", 0.5)]), diff --git a/tests/test_functions_convolution.py b/tests/test_functions_convolution.py index a51c249..1751bf9 100644 --- a/tests/test_functions_convolution.py +++ b/tests/test_functions_convolution.py @@ -4,29 +4,36 @@ - Symmetry (where applicable) - Peak at center (x=0) - Known shape properties -- kernel_width() returns positive int/float + +Edge-mass companions (CONV_EDGE_MASS) are validated against numerical +integration of the kernel bodies, and both registries are checked for +completeness so a kernel can never ship without its companion. """ import numpy as np import pytest +from scipy.integrate import quad +from trspecfit.functions import time as fcts_time from trspecfit.functions.time import ( + CONV_EDGE_MASS, boxCONV, - boxCONV_kernel_width, expDecayCONV, - expDecayCONV_kernel_width, expRiseCONV, - expRiseCONV_kernel_width, expSymCONV, - expSymCONV_kernel_width, gaussCONV, - gaussCONV_kernel_width, - lorentzCONV, - lorentzCONV_kernel_width, - voigtCONV, - voigtCONV_kernel_width, ) +# one representative parameter set per kernel, used by the companion +# consistency test; extend when adding a kernel +_KERNEL_TEST_PARAMS = { + "gaussCONV": (1.7,), + "expSymCONV": (2.3,), + "expDecayCONV": (2.3,), + "expRiseCONV": (2.3,), + "boxCONV": (3.0,), +} + # def make_kernel_axis(): @@ -89,115 +96,6 @@ def test_decays_monotonically(self): # Left side: increasing toward center assert np.all(np.diff(result[:center]) >= -1e-12) - # - def test_kernel_width_positive(self): - assert gaussCONV_kernel_width() > 0 - - -# -# -class TestLorentzCONV: - # - def test_peak_at_center(self): - x_sym = make_kernel_axis() - result = lorentzCONV(x_sym, W=2.0) - assert np.argmax(result) == len(x_sym) // 2 - - # - def test_peak_value_is_one(self): - x_sym = make_kernel_axis() - result = lorentzCONV(x_sym, W=2.0) - assert result[len(x_sym) // 2] == pytest.approx(1.0) - - # - def test_symmetry(self): - x_sym = make_kernel_axis() - result = lorentzCONV(x_sym, W=2.0) - np.testing.assert_allclose(result, result[::-1], atol=1e-12) - - # - def test_half_max_at_half_width(self): - """At x = ±W/2, value should be 0.5 (FWHM definition).""" - - x_sym = make_kernel_axis() - W = 2.0 - result = lorentzCONV(x_sym, W=W) - idx = np.argmin(np.abs(x_sym - W / 2)) - assert result[idx] == pytest.approx(0.5, abs=1e-3) - - # - def test_decays_monotonically(self): - """Should decay monotonically away from center on both sides.""" - - x_sym = make_kernel_axis() - result = lorentzCONV(x_sym, W=2.0) - center = len(x_sym) // 2 - assert np.all(np.diff(result[center:]) <= 1e-12) - assert np.all(np.diff(result[:center]) >= -1e-12) - - # - def test_kernel_width_positive(self): - assert lorentzCONV_kernel_width() > 0 - - -# -# -class TestVoigtCONV: - # - def test_peak_at_center(self): - x_sym = make_kernel_axis() - result = voigtCONV(x_sym, SD=1.0, W=1.0) - assert np.argmax(result) == len(x_sym) // 2 - - # - def test_peak_normalized_to_one(self): - """voigtCONV divides by max, so peak = 1.""" - - x_sym = make_kernel_axis() - result = voigtCONV(x_sym, SD=1.0, W=1.0) - assert result[len(x_sym) // 2] == pytest.approx(1.0, rel=1e-6) - - # - def test_symmetry(self): - x_sym = make_kernel_axis() - result = voigtCONV(x_sym, SD=1.0, W=1.0) - np.testing.assert_allclose(result, result[::-1], atol=1e-10) - - # - def test_half_max_at_half_width(self): - """In the pure Gaussian limit (W→0), FWHM ≈ 2.355*SD.""" - - x = np.linspace(-20, 20, 10001) - SD = 2.0 - result = voigtCONV(x, SD=SD, W=1e-10) - fwhm_half = np.sqrt(2 * np.log(2)) * SD - idx = np.argmin(np.abs(x - fwhm_half)) - assert result[idx] == pytest.approx(0.5, abs=0.02) - - # - def test_pure_gaussian_limit(self): - """With W→0, voigtCONV should approach gaussCONV shape.""" - - x = np.linspace(-10, 10, 2001) - SD = 2.0 - voigt = voigtCONV(x, SD=SD, W=1e-10) - gauss = gaussCONV(x, SD=SD) - np.testing.assert_allclose(voigt, gauss, atol=0.02) - - # - def test_decays_monotonically(self): - """Should decay monotonically away from center on both sides.""" - - x = make_kernel_axis() - result = voigtCONV(x, SD=1.0, W=1.0) - center = len(x) // 2 - assert np.all(np.diff(result[center:]) <= 1e-10) - assert np.all(np.diff(result[:center]) >= -1e-10) - - # - def test_kernel_width_positive(self): - assert voigtCONV_kernel_width() > 0 - # # @@ -251,10 +149,6 @@ def test_decays_monotonically(self): assert np.all(np.diff(result[center:]) <= 1e-12) assert np.all(np.diff(result[:center]) >= -1e-12) - # - def test_kernel_width_positive(self): - assert expSymCONV_kernel_width() > 0 - # # @@ -291,10 +185,6 @@ def test_half_max_at_tau_ln2(self): idx = np.argmin(np.abs(x_sym - half_life)) assert result[idx] == pytest.approx(0.5, abs=0.01) - # - def test_kernel_width_positive(self): - assert expDecayCONV_kernel_width() > 0 - # # @@ -341,10 +231,6 @@ def test_mirror_of_decay(self): decay = expDecayCONV(x_sym, tau=2.0) np.testing.assert_allclose(rise, decay[::-1], atol=1e-12) - # - def test_kernel_width_positive(self): - assert expRiseCONV_kernel_width() > 0 - # # @@ -384,9 +270,86 @@ def test_wider_width_more_ones(self): wide = boxCONV(x_sym, width=3.0) assert np.sum(wide > 0.5) > np.sum(narrow > 0.5) - # - def test_kernel_width_positive(self): - assert boxCONV_kernel_width() > 0 + +# +# +class TestConvEdgeMassCompanions: + """Edge-mass companions integrate the exact kernel bodies.""" + + # + @pytest.mark.parametrize("kernel_name", sorted(CONV_EDGE_MASS)) + def test_masses_match_numerical_integration(self, kernel_name): + """Companion masses equal quad integrals of the kernel body. + + M_L(a) must equal the body's integral over [a, inf) and M_R(b) + the integral over (-inf, b] — the exterior masses used for + edge-value padding. Guards any future companion against a + normalization or left/right mismatch with its kernel body. + """ + + body = getattr(fcts_time, kernel_name) + params = _KERNEL_TEST_PARAMS[kernel_name] + companion = CONV_EDGE_MASS[kernel_name] + # generous finite integration bounds: all kernels are negligible + # beyond +-50 for the test parameter values + bound = 50.0 + dt_left = np.array([0.0, 0.3, 2.0, 7.0]) + dt_right = -dt_left + mass_left, mass_right = companion(dt_left, dt_right, *params) + for i, a in enumerate(dt_left): + expected, _err = quad( + lambda x: float(body(np.array([x]), *params)[0]), a, bound + ) + np.testing.assert_allclose(mass_left[i], expected, rtol=1e-6, atol=1e-12) + for i, b in enumerate(dt_right): + expected, _err = quad( + lambda x: float(body(np.array([x]), *params)[0]), -bound, b + ) + np.testing.assert_allclose(mass_right[i], expected, rtol=1e-6, atol=1e-12) + + # + @pytest.mark.parametrize("kernel_name", sorted(CONV_EDGE_MASS)) + @pytest.mark.parametrize("bad_value", [0.0, -1.0, np.nan, np.inf]) + def test_nonpositive_params_rejected(self, kernel_name, bad_value): + """Companions reject nonpositive/non-finite parameters loudly. + + Runtime backstop for expression-driven kernel parameters, which + bypass the model-load bound validation: boxCONV(width=0) would + otherwise pass every downstream check and silently become the + identity operator (the dt=0 diagonal keeps row sums positive). + """ + + companion = CONV_EDGE_MASS[kernel_name] + dt_left = np.array([0.0, 1.0, 4.0]) + dt_right = -dt_left + params = (bad_value, *_KERNEL_TEST_PARAMS[kernel_name][1:]) + with pytest.raises(ValueError, match="strictly positive"): + companion(dt_left, dt_right, *params) + + # + def test_every_kernel_has_companion(self): + """Registry completeness: kernels and companions stay in lockstep. + + Every discoverable *CONV function needs a CONV_EDGE_MASS entry + (mcp path), every entry must reference an existing kernel, and + the GIR dispatch tables must cover the same kernel set. + """ + + from trspecfit.eval_2d import CONV_EDGE_MASS_DISPATCH, CONV_KERNEL_DISPATCH + + conv_kernels = { + name + for name in dir(fcts_time) + if name.endswith("CONV") and not name.startswith("_") + } + assert conv_kernels == set(CONV_EDGE_MASS) + assert set(CONV_KERNEL_DISPATCH) == set(CONV_EDGE_MASS_DISPATCH) + + # + def test_test_params_cover_all_companions(self): + """_KERNEL_TEST_PARAMS stays in sync with the registry.""" + + assert set(_KERNEL_TEST_PARAMS) == set(CONV_EDGE_MASS) if __name__ == "__main__": diff --git a/tests/test_gir_integration.py b/tests/test_gir_integration.py index 002947e..fdaaf44 100644 --- a/tests/test_gir_integration.py +++ b/tests/test_gir_integration.py @@ -31,8 +31,6 @@ # One dynamics model per lowerable convolution kernel. _IRF_KERNEL_MODELS = [ "MonoExpPosIRF", - "MonoExpPosLorentzIRF", - "MonoExpPosVoigtIRF", "MonoExpPosExpSymIRF", "MonoExpPosExpDecayIRF", "MonoExpPosExpRiseIRF", diff --git a/tests/test_mcp_library.py b/tests/test_mcp_library.py index 63fe05b..bcc7bee 100644 --- a/tests/test_mcp_library.py +++ b/tests/test_mcp_library.py @@ -270,7 +270,7 @@ def test_dynamics_model_creation(self): # Define instrument response function c_IRF = Component("gaussCONV", fcts_time) - c_IRF.add_pars({"SD": [80, True, 0, 1e4]}) + c_IRF.add_pars({"SD": [80, True, 1e-6, 1e4]}) # Define decay components c_td1 = Component("expFun", fcts_time) @@ -327,26 +327,76 @@ def test_dynamics_parameter_handling(self): assert t_mod.components[0].par_dict["tau"] == [2.5, True, 1, 10] # - def test_voigt_kernel_axis_uses_both_width_parameters(self): - """Voigt kernel support widens when Lorentzian tails dominate.""" + def test_conv_component_keeps_model_time_axis(self): + """Conv components share the model time axis (no kernel-support rebind). - t_mod = Model("test_voigt_irf") + The kernel-matrix operator replaced the per-theta 1D kernel + support: the component keeps the model axis, and the operator + (dt matrix, quadrature weights, edge-mass abscissae) is built + and validated at add_components time. + """ + + t_mod = Model("test_gauss_irf") t_mod.time = np.arange(-5, 6, 1.0) - c_irf = Component("voigtCONV", fcts_time) - c_irf.add_pars( - { - "SD": [0.1, True, 0.01, 1], - "W": [4.0, True, 0.01, 10], - } - ) + c_irf = Component("gaussCONV", fcts_time) + c_irf.add_pars({"SD": [0.4, True, 0.01, 1]}) t_mod.add_components([c_irf]) - # Support should span the larger of 12*SD and 10*W. - assert c_irf.time is not None # type guard - assert c_irf.time[0] == pytest.approx(-40.0) - assert c_irf.time[-1] == pytest.approx(40.0) + assert c_irf.time is t_mod.time + operator = c_irf.conv_operator() + n_time = t_mod.time.size + assert operator.gather_idx.shape == (n_time, n_time) + assert operator.quad_weights.shape == (n_time,) + assert operator.dt_left.shape == (n_time,) + assert operator.dt_right.shape == (n_time,) + + # + def test_conv_kernel_nonpositive_bounds_rejected(self): + """Kernel widths must be strictly positive, enforced at model load. + + A zero lower bound lets the optimizer propose width = 0, which + only fails deep inside a fit; add_components rejects it upfront + with a clear error. + """ + + t_mod = Model("test_bad_bounds") + t_mod.time = np.arange(-5, 6, 1.0) + + c_irf = Component("gaussCONV", fcts_time) + c_irf.add_pars({"SD": [0.4, True, 0, 1]}) + + with pytest.raises(ValueError, match="strictly positive"): + t_mod.add_components([c_irf]) + + # + def test_conv_kernel_missing_lower_bound_rejected(self): + """Varying kernel widths require an explicit positive lower bound. + + The unbound two-element form [value, True] creates an lmfit + parameter with min=-inf, letting the optimizer propose invalid + widths mid-fit; add_components rejects it upfront. A fixed + parameter ([value, False]) stays valid without bounds. + """ + + t_mod = Model("test_missing_bounds") + t_mod.time = np.arange(-5, 6, 1.0) + + c_irf = Component("gaussCONV", fcts_time) + c_irf.add_pars({"SD": [0.4, True]}) + + with pytest.raises(ValueError, match="lower bound"): + t_mod.add_components([c_irf]) + + t_mod_fixed = Model("test_fixed_no_bounds") + t_mod_fixed.time = np.arange(-5, 6, 1.0) + + c_irf_fixed = Component("gaussCONV", fcts_time) + c_irf_fixed.add_pars({"SD": [0.4, False]}) + + t_mod_fixed.add_components([c_irf_fixed]) + assert c_irf_fixed.par_dict["SD"] == [0.4, False] # diff --git a/tests/test_model_parser.py b/tests/test_model_parser.py index e5e9cab..59f50f0 100644 --- a/tests/test_model_parser.py +++ b/tests/test_model_parser.py @@ -231,7 +231,7 @@ def test_IRF_model(self): # check the components assert model.components[0].fct_str == "gaussCONV" assert model.components[0].comp_name == "gaussCONV" - assert model.components[0].par_dict["SD"] == [0.4, True, 0, 1] + assert model.components[0].par_dict["SD"] == [0.4, True, 1e-06, 1] assert model.components[1].fct_str == "expFun" assert model.components[1].comp_name == "expFun_01" @@ -342,7 +342,7 @@ def test_simple_2D_model(self): td_par_model = model.components[2].pars[1].t_model assert td_par_model is not None # type guard assert td_par_model.components[0].comp_name == "gaussCONV" - assert td_par_model.components[0].par_dict["SD"] == [0.4, True, 0, 1] + assert td_par_model.components[0].par_dict["SD"] == [0.4, True, 1e-06, 1] assert td_par_model.components[1].fct_str == "expFun" assert td_par_model.components[1].comp_name == "expFun_01" assert td_par_model.components[1].par_dict["A"] == [1, True, 0, 5] From b4b19870b7293abfb48ad036fddfc0d11b9f0a40 Mon Sep 17 00:00:00 2001 From: Johannes Mahl Date: Sat, 11 Jul 2026 16:22:02 -0700 Subject: [PATCH 2/3] update example models for the kernel-matrix convolution - give conv kernel widths strictly positive lower bounds (0 -> 1.0E-6) and bound the previously unbounded truth-model widths, as now required at model load - regenerate example 21's data through the new operator (the old 1D-kernel convolution's artifact was baked into the CSVs) --- .../data/models_time_truth.yaml | 2 +- .../01_basic_fitting/models_time.yaml | 2 +- .../data/models_time_truth.yaml | 2 +- .../03_multi_cycle_dynamics/models_time.yaml | 2 +- .../data/models_time_truth.yaml | 2 +- .../10_model_comparison/models_time.yaml | 2 +- .../models_time.yaml | 2 +- .../21_multi_file_shared_fit/data/data_1.csv | 138 ++++++------ .../21_multi_file_shared_fit/data/data_2.csv | 132 ++++++------ .../21_multi_file_shared_fit/data/data_3.csv | 132 ++++++------ .../21_multi_file_shared_fit/data/data_4.csv | 196 +++++++++--------- .../21_multi_file_shared_fit/data/data_5.csv | 110 +++++----- .../21_multi_file_shared_fit/data/data_6.csv | 114 +++++----- .../data/models_time_truth.yaml | 2 +- .../21_multi_file_shared_fit/models_time.yaml | 2 +- .../01_simulator/models_time.yaml | 4 +- .../02_ml_training_data/models_time.yaml | 4 +- 17 files changed, 424 insertions(+), 424 deletions(-) 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 index 360be80..adabef8 100644 --- a/examples/fitting_workflows/01_basic_fitting/data/models_time_truth.yaml +++ b/examples/fitting_workflows/01_basic_fitting/data/models_time_truth.yaml @@ -3,7 +3,7 @@ MonoExpIRF: gaussCONV: - SD: [3, True] + SD: [3, True, 1.0E-6, 10] expFun: A: [5, True] tau: [50, True] diff --git a/examples/fitting_workflows/01_basic_fitting/models_time.yaml b/examples/fitting_workflows/01_basic_fitting/models_time.yaml index 640f464..b3b64ff 100644 --- a/examples/fitting_workflows/01_basic_fitting/models_time.yaml +++ b/examples/fitting_workflows/01_basic_fitting/models_time.yaml @@ -3,7 +3,7 @@ MonoExpIRF: gaussCONV: - SD: [5, True, 0, 10] + SD: [5, True, 1.0E-6, 10] expFun: A: [5, True, 0, 15] tau: [10, True, 1, 100] 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 index c6a84cf..3eb7210 100644 --- 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 @@ -5,7 +5,7 @@ # global element 0: Gaussian instrument response, convolves all time traces IRF: gaussCONV: - SD: [0.15, True] + SD: [0.15, True, 1.0E-6, 1] # subcycle 1: negative shift, decays back to 0 on its local clock MonoExpNeg: diff --git a/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml b/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml index 5076e97..15ecce5 100644 --- a/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml +++ b/examples/fitting_workflows/03_multi_cycle_dynamics/models_time.yaml @@ -9,7 +9,7 @@ # (Use a model containing only `none: {}` here if no global effect is needed.) IRF: gaussCONV: - SD: [0.1, True, 0, 1] + SD: [0.1, True, 1.0E-6, 1] # Subcycle 1: negative exponential shift, relaxing back to 0. # t0 is on the subcycle's local clock, which resets at each subcycle start. 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 index 6435757..321f4b1 100644 --- a/examples/fitting_workflows/04_parameter_profiles/data/models_time_truth.yaml +++ b/examples/fitting_workflows/04_parameter_profiles/data/models_time_truth.yaml @@ -9,7 +9,7 @@ # the bands are driven all the way to flat-band condition (SPV saturation). BandBendingRecovery: gaussCONV: - SD: [10, True] + SD: [10, True, 1.0E-6, 100] expFun: A: [0.5, True] tau: [100, True] diff --git a/examples/fitting_workflows/10_model_comparison/models_time.yaml b/examples/fitting_workflows/10_model_comparison/models_time.yaml index 48469f4..94e5f62 100644 --- a/examples/fitting_workflows/10_model_comparison/models_time.yaml +++ b/examples/fitting_workflows/10_model_comparison/models_time.yaml @@ -5,7 +5,7 @@ # Matches the simulated ground truth in this notebook (IRF σ ≈ 3, τ ≈ 30). MonoExpPosIRF: gaussCONV: - SD: [3, True, 0, 10] + SD: [3, True, 1.0E-6, 10] expFun: A: [2, True, 0, 10] tau: [30, True, 1, 100] diff --git a/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml b/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml index 1bed166..32a1e6c 100644 --- a/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml +++ b/examples/fitting_workflows/20_multi_file_independent_fit/models_time.yaml @@ -3,7 +3,7 @@ MonoExpPosIRF: gaussCONV: - SD: [5, project, 0, 10] + SD: [5, project, 1.0E-6, 10] expFun: A: [5, file, 0, 15] tau: [10, project, 1, 100] 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 index 1b89c32..c87f2be 100644 --- 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 @@ -16,7 +16,7 @@ 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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 index c2a7994..a8e6079 100644 --- 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 @@ -30,69 +30,69 @@ 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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 index f72aa16..372b63a 100644 --- 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 @@ -29,70 +29,70 @@ 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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 index 0360e2e..405f00b 100644 --- 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 @@ -1,98 +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 index 85b0c5b..a3983f7 100644 --- 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 @@ -34,65 +34,65 @@ 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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 index 21a2766..865f281 100644 --- 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 @@ -35,64 +35,64 @@ 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 diff --git a/examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml b/examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml index 9a48413..481178f 100644 --- a/examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml +++ b/examples/fitting_workflows/21_multi_file_shared_fit/data/models_time_truth.yaml @@ -2,7 +2,7 @@ MonoExpPosIRF: gaussCONV: - SD: [3, True, 0, 10] + SD: [3, True, 1.0E-6, 10] expFun: A: [5, True, 0, 15] tau: [50, True, 1, 100] 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 index 1bed166..32a1e6c 100644 --- a/examples/fitting_workflows/21_multi_file_shared_fit/models_time.yaml +++ b/examples/fitting_workflows/21_multi_file_shared_fit/models_time.yaml @@ -3,7 +3,7 @@ MonoExpPosIRF: gaussCONV: - SD: [5, project, 0, 10] + SD: [5, project, 1.0E-6, 10] expFun: A: [5, file, 0, 15] tau: [10, project, 1, 100] diff --git a/examples/synthetic_data/01_simulator/models_time.yaml b/examples/synthetic_data/01_simulator/models_time.yaml index fbad753..cec6377 100644 --- a/examples/synthetic_data/01_simulator/models_time.yaml +++ b/examples/synthetic_data/01_simulator/models_time.yaml @@ -5,7 +5,7 @@ IRF: # define Gauss to convolve everything with # (instrument response function) gaussCONV: - SD: [5.0E-2, True, 0, 1] + SD: [5.0E-2, True, 1.0E-6, 1] MonoExpPos: # expFun(t, A, tau, t0) @@ -23,7 +23,7 @@ MonoExpNeg: MonoExpPosIRF: gaussCONV: - SD: [3, True, 0, 10] + SD: [3, True, 1.0E-6, 10] expFun: A: [5, True, 0, 15] tau: [50, True, 1, 100] diff --git a/examples/synthetic_data/02_ml_training_data/models_time.yaml b/examples/synthetic_data/02_ml_training_data/models_time.yaml index 9af37f8..0b08183 100644 --- a/examples/synthetic_data/02_ml_training_data/models_time.yaml +++ b/examples/synthetic_data/02_ml_training_data/models_time.yaml @@ -5,7 +5,7 @@ IRF: # define Gauss to convolve everything with # (instrument response function) gaussCONV: - SD: [5.0E-2, True, 0, 1] + SD: [5.0E-2, True, 1.0E-6, 1] MonoExpPos: # expFun(t, A, tau, t0) @@ -23,7 +23,7 @@ MonoExpNeg: MonoExpPosIRF: gaussCONV: - SD: [3, True, 0, 10] + SD: [3, True, 1.0E-6, 10] expFun: A: [5, True, 0, 15] tau: [50, True, 1, 100] From eb290faf43106921d1aff01fd13052026cd4a840 Mon Sep 17 00:00:00 2001 From: Johannes Mahl Date: Sat, 11 Jul 2026 16:36:23 -0700 Subject: [PATCH 3/3] fold the conv edge-mass plan into the archived design note; clear PLAN.md Durable decisions (kernel-drop rationale, masses-not-CDFs companion contract, trapezoid-weight and layering choices, dispatch/serialization constraints, three-layer validation split, 0.11.0 release call) now live in docs/design/archive/kernel-matrix-convolution.md; PLAN.md is back to the empty template. --- PLAN.md | 133 ++---------------- .../archive/kernel-matrix-convolution.md | 69 ++++++++- 2 files changed, 75 insertions(+), 127 deletions(-) diff --git a/PLAN.md b/PLAN.md index 83c0b0c..0d24ddf 100644 --- a/PLAN.md +++ b/PLAN.md @@ -1,128 +1,11 @@ -# Active Plan: Exact conv edge handling via kernel edge masses + kernel cleanup +# Active Plan -Branch: `conv-kernel-matrix` (continues the uncommitted kernel-matrix -change set; everything commits together). Design note: -[docs/design/archive/kernel-matrix-convolution.md](docs/design/archive/kernel-matrix-convolution.md) -(edge-handling section to be corrected by this work). TODO.md item: -"Exact conv edge handling (kernel CDFs)" `[ACTIVE]`. +No active multi-step feature in progress. -## Problem +- 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/)). -The ghost-point edge scheme silently truncates broad kernels: coverage is -only `n_t x boundary_step` per side, any tail mass beyond it is discarded, -and row normalization hides the loss (semantics degrade from edge-value -padding to truncate-and-renormalize). Worst exactly on fine-boundary axes. - -## Decisions adopted - -- **Drop `voigtCONV` and `lorentzCONV`** (2026-07-11, user decision) on - physics grounds: no basis as *time-domain* IRFs (Voigt/Lorentz are - energy-domain lineshape stories, already covered by the energy layer); - unused by every example; pre-1.0 is the time to remove names. Voigt's - missing closed-form CDF is what blocked the exact-edge design; Lorentz - has an elementary CDF (`(W/2)(atan(2x/W) + pi/2)` for our body), so its - removal is purely the physics/API call, not a technical necessity. - Dropping Voigt retires `wofz` from `functions/time.py` (closes the JAX - conv-kernel gap). -- **Exact analytic exterior masses via per-kernel edge-mass companions** - replace the ghost-point extension entirely. Each companion returns both - mass vectors directly: `_CONV_edge_mass(dt_left, dt_right, - **params) -> (M_L, M_R)` where `M_L(i) = integral of the body over - (-inf, t_0] = S(dt_left[i])` (upper tail) and `M_R(i) = integral over - [t_end, inf) = lower tail at dt_right[i]`. Returning masses (not CDFs) - lets each kernel use its natural well-conditioned form — `erfc` for - gauss, direct `exp` for the exponentials, `clip` for box — and removes - any `G(inf)` / `np.inf`-evaluation convention. (Note: plain - `G(inf)-G(x)` subtraction would already be fine in *absolute* terms — - masses join O(1) row sums — but the direct forms are cleaner and free.) - No truncation for any theta; no coverage limit; no guard needed. -- **Companions must integrate the body with its exact normalization** - (gauss body is peak-1: `M = SD*sqrt(pi/2)*erfc(x/(sqrt(2)*SD))` form; - expDecay/expRise: `tau`-scaled one-sided exps, one of the two masses - identically 0 on most rows; expSym piecewise; box: `clip` form). -- **Operator shrinks**: dt matrix `(n_t, n_t)` (was `(n_t, 3*n_t)`); - `n_ghost` concept deleted. `ConvOperator` fields: `dt_unique`, - `gather_idx`, `quad_weights` (true trapezoid: half-cells at both ends — - NOT `np.gradient`, whose endpoint weights are full cells), `dt_left` - (`t - t[0]`, >= 0), `dt_right` (`t - t[-1]`, <= 0). -- **Layering preserved**: `arrays.py` stays kernel-agnostic — - `conv_matrix_apply(operator, kernel_values, edge_mass_left, - edge_mass_right, y)`; callers compute the masses via the registry. -- **Companions are private** (`_gaussCONV_edge_mass`, ...) in - `functions/time.py`, exposed through one public registry dict - `CONV_EDGE_MASS: dict[str, Callable]` — single source for both paths; - private names keep them out of registry introspection (no - INTERNAL_SUFFIXES resurrection). -- **No callables on the plan**: `ScheduledPlan2D` keeps numeric - kernel-kind ids exactly as today; the evaluator resolves companions via - a `CONV_EDGE_MASS_DISPATCH` keyed by the same `ConvKernelKind` enum - (mirror of `CONV_KERNEL_DISPATCH`). `schedule_2d` only *validates* the - entry exists. Keeps the plan serializable / JAX-friendly. -- **Missing companion is a loud validation error** at `add_components` / - `schedule_2d` time, not a silent fallback. -- **Validation split per the two-layer design**: authoring layer — conv - kernel parameters (all widths/timescales) must have strictly positive - lower bounds, and *varying* parameters must carry an explicit lower - bound (the unbound `[value, True]` form would give lmfit `min=-inf`), - enforced at model load with a clear error; edge-mass companions - validate their parameters (strictly positive, finite) on every - evaluation as the backstop for expression-driven kernel parameters - (boxCONV width = 0 would otherwise silently become the identity - operator); hot path — cheap O(n) finite + nonnegative checks on - `kernel_values`, both mass vectors, and all input shapes (incl. `y`) - in `conv_matrix_apply` (row-sum check alone lets signed errors - cancel). These are host-side checks, outside any future jit boundary. -- **Release as 0.11.0, not 0.10.3** (public names removed: two kernels, - `conv_kernel_support`, width helpers; conv semantics changed). - pyproject currently says 0.10.3 — user call to rebump. - -## Task list - -1. [x] Remove `voigtCONV` + `lorentzCONV`: bodies + `wofz` import - (`functions/time.py`), `ConvKernelKind` entries + name map - (`graph_ir.py`), `CONV_KERNEL_DISPATCH` (`eval_2d.py`), their classes in - `tests/test_functions_convolution.py`, entries in - `tests/test_config_functions.py`, `MonoExpPosLorentzIRF` / - `MonoExpPosVoigtIRF` parity pairs in `tests/test_evaluate_2d.py` - (~L890) + their models in `tests/models/file_time.yaml`, `voigtCONV` - use in `tests/test_mcp_library.py` (~L342, switch to `gaussCONV`), - kernel list in `docs/quickstart.md`. -2. [x] `utils/arrays.py`: rework `ConvOperator` + `conv_matrix_operator` -3. [x] `functions/time.py`: private edge-mass companions for gauss, - expSym, expDecay, expRise, box + `CONV_EDGE_MASS` registry dict. -4. [x] mcp path: `Component.convolve` computes edge masses via - `CONV_EDGE_MASS`; `add_components` validates companion exists; - model-load validation of strictly positive kernel-parameter bounds. -5. [x] GIR: `schedule_2d` validates the companion exists (by kernel - kind); evaluator-side `CONV_EDGE_MASS_DISPATCH` (enum-keyed, mirror of - `CONV_KERNEL_DISPATCH`); `resolve_param_traces` kind==2 computes - masses per theta and calls the new apply signature. No callables - stored on `ScheduledPlan2D`. -6. [x] Tests: broad-Gaussian fine-start regression, asymmetric swap - detectors, companion-vs-quad consistency, registry completeness, - retained parity/constant/my_conv/dense-reference checks. -7. [x] Examples: example 21 data regenerated through the edge-mass - operator (2026-07-11). -8. [x] Benchmark example 01: 2.95 ms/call GIR (was 8.4 ms/call ghost - scheme; 3x smaller interior matrix). -9. [x] Docs: changelog, archived design note, repo_architecture, - jax-planning, quickstart, add-function skill updated. -10. [x] `docs/ai/add-function.md`: edge-mass companion checklist items. - -## Status log - -- 2026-07-11: plan created after edge-truncation defect found in the - ghost-point scheme (user-reported); kernel drop + CDF design agreed. -- 2026-07-11: implementation complete. Interior-only `(n_t, n_t)` operator - with analytic edge masses via `CONV_EDGE_MASS` / `CONV_EDGE_MASS_DISPATCH`; - `voigtCONV`/`lorentzCONV` removed. Full suite green (913 passed); example - 01 benchmark 2.95 ms/call GIR (6.5x vs interpreter). Example 21 data - regenerated. Release target: 0.11.0 (user). -- 2026-07-11: review feedback round: varying kernel params now require an - explicit positive lower bound at model load; companions validate - positivity/finiteness at evaluation (called before the kernel body on - both paths); `conv_matrix_apply` validates the `y` shape; function - discovery in `config/functions.py` restricted to module-defined - functions (imported `erf`/`erfc`/`wofz`/`Callable` no longer leak into - the registry); truth YAMLs of examples 01/03/04 given bounded conv - params; changelog SciPy wording corrected (`erfc` remains). +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/docs/design/archive/kernel-matrix-convolution.md b/docs/design/archive/kernel-matrix-convolution.md index 60916e9..9d03acd 100644 --- a/docs/design/archive/kernel-matrix-convolution.md +++ b/docs/design/archive/kernel-matrix-convolution.md @@ -58,8 +58,73 @@ orphan: true > the interpreter per-call. > - *Parity*: mcp and GIR paths agree to 4.4e-14 (max |diff|). > -> The rest of this note is the original plan, kept for the rationale -> and the measured defect it fixed. +> The next section records the final design decisions (folded from the +> implementation plan when it was cleared); the rest of this note is +> the original planning note, kept for the rationale and the measured +> defect it fixed. + +## Final design decisions (2026-07-11) + +- **Kernel drop rationale.** `voigtCONV` and `lorentzCONV` were removed + on physics grounds: neither has a basis as a *time-domain* IRF (Voigt + and Lorentzian are energy-domain lineshape stories, already covered by + the energy layer), and no example used them; pre-1.0 is the time to + remove names. Voigt's missing closed-form CDF is what blocked the + exact-edge design; Lorentz has an elementary CDF + (`(W/2)(atan(2x/W) + pi/2)` for our body), so its removal was the + physics/API call, not a technical necessity. +- **Companions return masses, not CDFs.** + `_CONV_edge_mass(dt_left, dt_right, *params) -> (M_L, M_R)`, + where `M_L(i)` is the integral of the kernel body over `(-inf, t[0]]` + (upper tail at `dt_left[i] = t_i - t[0]`) and `M_R(i)` the integral + over `[t[-1], inf)` (lower tail at `dt_right[i] = t_i - t[-1]`). + Returning masses lets each kernel use its natural well-conditioned + form — `erfc` for gauss, direct `exp` for the exponentials, `clip` + for box — and removes any `G(inf)`/`np.inf`-evaluation convention. + (Plain `G(inf) - G(x)` subtraction would already be fine in + *absolute* terms — masses join O(1) row sums — but the direct forms + are cleaner and free.) Companions must integrate the body with its + exact normalization: the gauss body is peak-1, so + `M = SD*sqrt(pi/2)*erfc(x/(sqrt(2)*SD))`; expDecay/expRise are + `tau`-scaled one-sided exponentials with one of the two masses + identically 0; expSym is piecewise; box uses the `clip` form. +- **Quadrature weights are true trapezoid** — half-cells at both window + ends, NOT `np.gradient`, whose endpoint weights are full cells and + would double-count against the analytic edge masses. +- **Layering.** `utils/arrays.py` stays kernel-agnostic: + `conv_matrix_apply(operator, kernel_values, edge_mass_left, + edge_mass_right, y)`; callers compute the masses via the registry. +- **Companions are private** (`_gaussCONV_edge_mass`, ...), exposed + through the single public registry dict `CONV_EDGE_MASS` — one source + of truth for both evaluation paths, and the private names keep them + out of registry introspection (no INTERNAL_SUFFIXES resurrection in + the guard tests). +- **No callables on the plan.** `ScheduledPlan2D` keeps numeric + kernel-kind ids; the evaluator resolves companions via + `CONV_EDGE_MASS_DISPATCH`, keyed by the same `ConvKernelKind` enum as + `CONV_KERNEL_DISPATCH`; `schedule_2d` only validates the entry + exists. This keeps the plan serializable / JAX-friendly. A missing + companion is a loud validation error at `add_components` / + `schedule_2d` time, not a silent fallback. +- **Validation split per the two-layer design.** Authoring layer: conv + kernel parameters must be strictly positive, and varying parameters + must carry an explicit positive lower bound (the unbound + `[value, True]` form would give lmfit `min=-inf`), enforced at model + load with a clear error. The edge-mass companions validate their + parameters (strictly positive, finite) on every evaluation as the + backstop for expression-driven kernel parameters (`boxCONV` with + width 0 would otherwise silently become the identity operator). Hot + path: cheap O(n) finite/nonnegative checks on `kernel_values`, both + mass vectors, and all input shapes in `conv_matrix_apply` (a row-sum + check alone lets signed errors cancel). All of these are host-side + checks, outside any future jit boundary. +- **Related registry cleanup** in the same change: function discovery + in `config/functions.py` was restricted to functions defined in the + `functions/` modules, so imported helpers (`erf`, `erfc`, `wofz`, + `Callable`) no longer leak into the function registry. +- **Released as 0.11.0, not 0.10.3**: public names were removed (two + kernels, `conv_kernel_support`, the `*_kernel_width` helpers) and the + convolution semantics changed. ## Summary