feat: v0.4.0 package restructuring — split into 4 modules

Separate monolithic beta_spectrum package into:
  beta_spectrum   — pure theory (components, spectrum, CLI, visualize)
  exp_data        — experimental data handling (spectrum, calibration,
                    fitters, corrections)
  fitter          — analysis framework (model, fit_engine, extractor,
                    result)
  beta_spectrum.visualize — plotting (BetaSpectrumAnalyzer)

Phase 1 — exp_data module:
  ExpSpectrum dataclass with metadata, normalization, serialization
  EnergyCalibrator (linear/quadratic calibration)
  GaussianFitter + PeakFitter for calibration sources
  DeadTimeCorrection, PileUpCorrection, BackgroundSubtractor
  43 new tests, ruff + mypy clean

Phase 2 — fitter module:
  SpectrumModel wraps BetaSpectrum + DetectorResponse with convolution
  SpectrumFitter with χ² minimization, covariance, profile likelihood,
  confidence intervals, robust loss functions
  CWExtractor + GVAExtractor for C(W) and g_V/g_A extraction
  AnalysisResult + FitSummary for physics-specific results
  CurveFitter general-purpose callable model fitter
  34 new tests, ruff + mypy clean

Phase 3 — clean up beta_spectrum:
  Remove cw_extractor.py and fitter.py (moved to fitter/)
  Clean __init__.py to export only theory classes
  Add backward-compat methods to CWExtractor
  Fix BetaSpectrumAnalyzer._get_branch_spectrum returning BetaSpectrum
  objects instead of numpy arrays (plot fix)

Phase 4 — package structure:
  Auto-discovered by setuptools (4 packages)
  All imports updated across 26 source files
  Black formatting applied
  322 tests pass (262 original + 60 new)
  ruff + mypy clean on all source files

Bug fixes:
  - Fix multi-branch spectrum plotting: universal component keys
    (Fermi, Screening, etc.) don't have per-branch prefix; fixed
    fallback lookup.
  - Fix negative phase space beyond endpoint: BetaSpectrum returns
    negative values for W > W0; clamp branch spectra to zero.
This commit is contained in:
2026-05-17 18:58:04 +03:00
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"""
Theoretical model for fitting — wraps BetaSpectrum + DetectorResponse.
Provides a callable interface that evaluates the theoretical spectrum,
optionally convolved with detector response, on an arbitrary energy grid.
Usage:
model = SpectrumModel(beta_spectrum, detector_response, channel_energies)
y_model = model(channel_energies, normalization, background)
"""
from __future__ import annotations
from typing import TYPE_CHECKING, Optional
import numpy as np
if TYPE_CHECKING:
from beta_spectrum.spectrum import BetaSpectrum
from beta_spectrum.components.detector_response import DetectorResponse
from exp_data.spectrum import ExpSpectrum
class SpectrumModel:
"""Theoretical beta spectrum model for fitting to experimental data.
Wraps a :class:`beta_spectrum.BetaSpectrum` and optionally a
:class:`beta_spectrum.DetectorResponse` to produce a callable model
that can be fitted against experimental spectra.
The model computes:
y(E) = A · [S(E) ⊗ R(E)] + B
where S(E) is the theoretical spectrum, R(E) is the detector response,
⊗ denotes convolution, A is a normalization factor, and B is a constant
background level.
Parameters
----------
spectrum : BetaSpectrum
Theoretical spectrum calculator.
detector_response : DetectorResponse, optional
Detector response function. If None, no convolution is applied.
channel_energies : np.ndarray, optional
Energy values for detector channels (keV). Used to set up
the response if detector_response is None.
"""
def __init__(
self,
spectrum: "BetaSpectrum",
detector_response: Optional["DetectorResponse"] = None,
channel_energies: Optional[np.ndarray] = None,
):
self.spectrum = spectrum
self.detector_response = detector_response
self.channel_energies = channel_energies
# Cache for pre-computed unconvolved spectrum
self._cached_W: Optional[np.ndarray] = None
self._cached_spectral: Optional[np.ndarray] = None
def evaluate_unconvolved(
self,
energies_keV: Optional[np.ndarray] = None,
) -> np.ndarray:
"""Evaluate the theoretical spectrum (unconvolved).
Parameters
----------
energies_keV : np.ndarray, optional
Energy grid in keV. Uses the spectrum's internal grid if None.
Returns
-------
np.ndarray
Theoretical spectrum values.
"""
if energies_keV is not None:
W = self._keV_to_W(energies_keV)
return self.spectrum(W)
return self.spectrum(
self.spectrum._W_grid
if hasattr(self.spectrum, "_W_grid") and self.spectrum._W_grid is not None
else np.array([])
)
def _keV_to_W(self, energies_keV: np.ndarray) -> np.ndarray:
"""Convert kinetic energy in keV to total energy in m_e units."""
return energies_keV / 510.998950 + 1.0
def convolve(self, energies_keV: np.ndarray) -> np.ndarray:
"""Convolve theoretical spectrum with detector response.
Parameters
----------
energies_keV : np.ndarray
Energy grid in keV for the detector channels.
Returns
-------
np.ndarray
Convolved spectrum on the given energy grid.
Raises
------
RuntimeError
If no detector response is available.
"""
if self.detector_response is None:
raise RuntimeError(
"No detector response configured. "
"Provide a DetectorResponse to SpectrumModel."
)
# The detector's channel_energies are in m_e units
W = self.detector_response.channel_energies
# Clip W to valid range (W >= 1.0) before spectrum evaluation
W_safe = np.maximum(W, 1.0 + 1e-12)
spectral = self.spectrum(W_safe)
# Clip negative/NaN values from spectrum (numerical artifacts)
spectral = np.maximum(
np.nan_to_num(spectral, nan=0.0, posinf=0.0, neginf=0.0), 0.0
)
# Convolve: detector_response.convolve(W, spectrum, normalize)
return self.detector_response.convolve(W, spectral, normalize=True)
def evaluate(
self,
energies_keV: np.ndarray,
normalization: float = 1.0,
background: float = 0.0,
) -> np.ndarray:
"""Evaluate the full theoretical model (with optional convolution).
Parameters
----------
energies_keV : np.ndarray
Energy grid in keV.
normalization : float
Multiplicative normalization factor.
background : float
Constant background level.
Returns
-------
np.ndarray
Model prediction: A · (S ⊗ R) + B
"""
if self.detector_response is not None:
spectral = self.convolve(energies_keV)
else:
spectral = self.spectrum(self._keV_to_W(energies_keV))
return normalization * spectral + background
def residual(
self,
params: np.ndarray,
exp_energies: np.ndarray,
exp_counts: np.ndarray,
exp_errors: np.ndarray,
) -> np.ndarray:
"""Compute weighted residuals for fitting.
Parameters
----------
params : np.ndarray
Fit parameters [normalization, background, ...].
exp_energies : np.ndarray
Experimental energy grid (keV).
exp_counts : np.ndarray
Experimental counts.
exp_errors : np.ndarray
Experimental uncertainties.
Returns
-------
np.ndarray
Weighted residuals: (exp - model) / σ
"""
model_values = self.evaluate(exp_energies, params[0], params[1])
return (exp_counts - model_values) / exp_errors
@staticmethod
def default_params(
exp_spectrum: "ExpSpectrum",
) -> tuple[float, float]:
"""Estimate default fit parameters from experimental data.
Parameters
----------
exp_spectrum : ExpSpectrum
Experimental spectrum.
Returns
-------
(normalization, background)
Initial parameter estimates.
"""
# Background from low-energy sideband
mask_low = exp_spectrum.energies < np.percentile(exp_spectrum.energies, 5)
background = (
float(np.mean(exp_spectrum.counts[mask_low])) if np.any(mask_low) else 0.0
)
# Normalization from total counts / integral of unconvolved model
total_counts = float(np.sum(exp_spectrum.counts))
unconvolved = exp_spectrum.counts - background
norm = total_counts / max(
float(np.trapezoid(unconvolved, exp_spectrum.energies)), 1e-10
)
return (norm, background)
@staticmethod
def default_bounds(
n_channels: int,
) -> tuple[list[float], list[float]]:
"""Estimate default parameter bounds.
Parameters
----------
n_channels : int
Number of energy channels.
Returns
-------
(lower_bounds, upper_bounds)
Parameter bounds for [normalization, background].
"""
return (
[0.01, 0.0],
[100.0, 1e6],
)