Correct weighted R-factor calculations and document reliability metrics

docs/docs/user-guide/analysis-workflow/analysis.md

@@ -265,6 +265,9 @@ Now, you can inspect the fitted parameters to see how they have changed
 during the refinement process, select more parameters to be refined, and
 perform additional fits as needed.
 
+The equations and interpretation of the reported fit-quality values are
+listed on the [Reliability Factors](reliability-factors.md) page.
+
 To plot the measured and calculated data after the fit, you can use the
 `pattern` method of the `display` object:
 

docs/docs/user-guide/analysis-workflow/reliability-factors.md

@@ -0,0 +1,156 @@
+---
+title: Reliability Factors
+icon: material/chart-bell-curve-cumulative
+---
+
+# :material-chart-bell-curve-cumulative: Reliability Factors
+
+EasyDiffraction reports several complementary measures of agreement
+between observed and calculated diffraction data. They are ratios
+internally; values shown with a percent sign are multiplied by 100.
+
+For the equations below, $y_i^{\mathrm{obs}}$ and $y_i^{\mathrm{calc}}$
+are the observed and calculated intensities, $\sigma_i$ is the standard
+uncertainty of the observed intensity, and
+
+$$
+w_i = \frac{1}{\sigma_i^2}
+$$
+
+is its inverse-variance weight. The sum runs over the $N$ data points
+included in the reported value.
+
+## R-factor (Rf)
+
+The unweighted profile R-factor is the absolute difference between
+observed and calculated intensities, normalized by the total absolute
+observed intensity:
+
+$$
+R_f =
+\frac{\sum_i \left|y_i^{\mathrm{obs}}-y_i^{\mathrm{calc}}\right|}
+     {\sum_i \left|y_i^{\mathrm{obs}}\right|}.
+$$
+
+Lower values indicate closer agreement. This factor does not use the
+measurement uncertainties, so every data point contributes according to
+the magnitude of its absolute residual.
+
+## Squared-residual R-factor (Rf²)
+
+The value labelled `Rf²` in the fit summary is the unweighted
+root-squared-residual ratio:
+
+$$
+R_{f^2} =
+\left[
+\frac{\sum_i \left(y_i^{\mathrm{obs}}-y_i^{\mathrm{calc}}\right)^2}
+     {\sum_i \left(y_i^{\mathrm{obs}}\right)^2}
+\right]^{1/2}.
+$$
+
+Despite the compact `Rf²` label, this is not the algebraic square of
+$R_f$. The label indicates that squared intensities and residuals are
+used before taking the square root.
+
+## Weighted R-factor (wR)
+
+The weighted R-factor is the root ratio of weighted squared residuals:
+
+$$
+wR =
+\left[
+\frac{\sum_i w_i
+    \left(y_i^{\mathrm{obs}}-y_i^{\mathrm{calc}}\right)^2}
+     {\sum_i w_i \left(y_i^{\mathrm{obs}}\right)^2}
+\right]^{1/2},
+\qquad
+w_i = \frac{1}{\sigma_i^2}.
+$$
+
+Consequently, a point with a smaller standard uncertainty has more
+influence than a less precise point. EasyDiffraction expects standard
+uncertainties as input and converts them to inverse-variance weights; it
+does not use $\sigma_i$ itself as the weight.
+
+## Chi-square and reduced chi-square
+
+The uncertainty-weighted sum of squared residuals is
+
+$$
+\chi^2 =
+\sum_i \left(
+\frac{y_i^{\mathrm{obs}}-y_i^{\mathrm{calc}}}{\sigma_i}
+\right)^2
+= \sum_i w_i
+\left(y_i^{\mathrm{obs}}-y_i^{\mathrm{calc}}\right)^2.
+$$
+
+If $p$ free parameters were fitted, the number of degrees of freedom is
+$\nu=N-p$, and the reported goodness-of-fit is the reduced chi-square:
+
+$$
+\chi_\nu^2 = \frac{\chi^2}{\nu}.
+$$
+
+A value near 1 means that the size of the residuals is consistent with
+the stated standard uncertainties. A much larger value can indicate a
+poor model or underestimated uncertainties; a much smaller value can
+indicate overestimated uncertainties or an over-flexible model.
+
+For a joint fit, EasyDiffraction also multiplies each experiment's
+squared normalized residuals by its normalized joint-fit weight. Those
+experiment weights are normalized so that their sum equals the number of
+experiments.
+
+## Expected weighted profile R-factor
+
+For powder fits, the expected weighted profile R-factor is
+
+$$
+wR_{\mathrm{expected}} =
+\left[
+\frac{\nu}
+     {\sum_i w_i \left(y_i^{\mathrm{obs}}\right)^2}
+\right]^{1/2}.
+$$
+
+It is the weighted profile R-factor expected when $\chi_\nu^2=1$.
+Therefore, $wR / wR_{\mathrm{expected}} = \sqrt{\chi_\nu^2}$ when the
+same data points and weights are used for both values.
+
+## Bragg R-factor (BR)
+
+When observed and calculated structure-factor magnitudes are available,
+EasyDiffraction can report the Bragg R-factor:
+
+$$
+BR =
+\frac{\sum_h \left|F_h^{\mathrm{obs}}-F_h^{\mathrm{calc}}\right|}
+     {\sum_h F_h^{\mathrm{obs}}}.
+$$
+
+Here $h$ indexes reflections and $F_h$ is a structure-factor magnitude.
+Lower values indicate closer agreement between observed and calculated
+reflection amplitudes.
+
+## Names and data subsets
+
+The fit summary uses the short labels `Rf`, `Rf²`, `wR`, and `BR`. Saved
+deterministic fit results also expose IUCr-style names:
+
+| Saved result         | Definition and scope                                             |
+| -------------------- | ---------------------------------------------------------------- |
+| `R_factor_all`       | $R_f$ for all included observations                              |
+| `wR_factor_all`      | $wR$ for all included observations                               |
+| `R_factor_gt`        | $R_f$ for observations satisfying $y_i^{\mathrm{obs}}>3\sigma_i$ |
+| `wR_factor_gt`       | $wR$ for observations satisfying $y_i^{\mathrm{obs}}>3\sigma_i$  |
+| `prof_R_factor`      | $R_f$ for all included powder-profile points                     |
+| `prof_wR_factor`     | $wR$ for all included powder-profile points                      |
+| `prof_wR_expected`   | $wR_{\mathrm{expected}}$ for all included powder-profile points  |
+| `reduced_chi_square` | $\chi_\nu^2$ for the fitted residual vector                      |
+
+Only finite observations with finite calculated values and positive,
+finite standard uncertainties are included in saved deterministic
+statistics. A metric is unavailable when its denominator is zero or when
+it does not apply to the fitted data.

docs/mkdocs.yml

@@ -222,6 +222,7 @@ nav:
           - Structure: user-guide/analysis-workflow/model.md
           - Experiment: user-guide/analysis-workflow/experiment.md
           - Analysis: user-guide/analysis-workflow/analysis.md
+          - Reliability Factors: user-guide/analysis-workflow/reliability-factors.md
           - Report: user-guide/analysis-workflow/report.md
   - Tutorials:
       - Tutorials: tutorials/index.md
@@ -235,7 +236,7 @@ nav:
           - HS pd-neut-cwl: tutorials/refine-hs-hrpt.ipynb
           - Si pd-neut-tof: tutorials/refine-si-sepd.ipynb
           - PbSO4 pd-xray-cwl: tutorials/refine-pbso4-xray.ipynb
-          - LaM(7)O3 P02.1 pd-xray-cwl: tutorials/refine-lam7o3-p021.ipynb
+          - LaM(7)O3 pd-xray-cwl: tutorials/refine-lam7o3-p021.ipynb
           - LMO pd-neut-cwl: tutorials/refine-lmo-echidna.ipynb
       - Without Measured Data:
           - LBCO pd-neut-cwl: tutorials/simulate-lbco-cwl.ipynb

src/easydiffraction/analysis/analysis.py

@@ -44,6 +44,7 @@
 from easydiffraction.analysis.fit_helpers.bayesian import PosteriorSamples
 from easydiffraction.analysis.fit_helpers.bayesian import posterior_predictive_cache_key
 from easydiffraction.analysis.fit_helpers.metrics import calculate_r_factor
+from easydiffraction.analysis.fit_helpers.metrics import calculate_weighted_r_factor
 from easydiffraction.analysis.fit_helpers.reporting import FitResults
 from easydiffraction.analysis.fitting import Fitter
 from easydiffraction.analysis.fitting import FitterFitOptions
@@ -2035,12 +2036,7 @@ def _weighted_r_factor_or_none(
         """Return a weighted R factor when inputs are available."""
         if observed.size == 0:
             return None
-        weights = 1.0 / uncertainties**2
-        denominator = float(np.sum(weights * observed**2))
-        if denominator <= 0.0:
-            return None
-        numerator = float(np.sum(weights * (observed - calculated) ** 2))
-        value = np.sqrt(numerator / denominator)
+        value = calculate_weighted_r_factor(observed, calculated, uncertainties)
         return float(value) if np.isfinite(value) else None
 
     @staticmethod

src/easydiffraction/analysis/fit_helpers/metrics.py

@@ -44,7 +44,7 @@ def calculate_r_factor(
 def calculate_weighted_r_factor(
     y_obs: np.ndarray,
     y_calc: np.ndarray,
-    weights: np.ndarray,
+    standard_uncertainties: np.ndarray,
 ) -> float:
     """
     Calculate weighted R-factor between observed and calculated data.
@@ -55,8 +55,9 @@ def calculate_weighted_r_factor(
         Observed data points.
     y_calc : np.ndarray
         Calculated data points.
-    weights : np.ndarray
-        Weights for each data point.
+    standard_uncertainties : np.ndarray
+        Standard uncertainties for the observed data points. The
+        inverse-variance weights are calculated as ``1 / sigma**2``.
 
     Returns
     -------
@@ -65,7 +66,8 @@ def calculate_weighted_r_factor(
     """
     y_obs = np.asarray(y_obs)
     y_calc = np.asarray(y_calc)
-    weights = np.asarray(weights)
+    standard_uncertainties = np.asarray(standard_uncertainties)
+    weights = 1.0 / standard_uncertainties**2
     numerator = np.sum(weights * (y_obs - y_calc) ** 2)
     denominator = np.sum(weights * y_obs**2)
     return np.sqrt(numerator / denominator) if denominator != 0 else np.nan

tests/integration/fitting/test_icsd_structure_cif_import.py

@@ -0,0 +1,151 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors <https://github.com/easyscience>
+# SPDX-License-Identifier: BSD-3-Clause
+"""Regression coverage for importing an underscore-style ICSD CIF."""
+
+import numpy as np
+import pytest
+
+from easydiffraction.analysis.calculators.cryspy import CryspyCalculator
+from easydiffraction.datablocks.structure.item.factory import StructureFactory
+
+ZRW2O8_CIF = """\
+data_83267-ICSD
+_database_code_ICSD                83267
+_audit_creation_date               1998-06-26
+_chemical_name_systematic
+'Zirconium bis(tungstate)'
+_chemical_formula_structural
+'Zr (W O4)2'
+_chemical_formula_sum
+'O8 W2 Zr1'
+_publ_section_title
+'O8 W2 Zr1'
+loop_
+_citation_id
+_citation_journal_abbrev
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Science' 1996 272 90 92 SCIEAS
+loop_
+_publ_author_name
+Mary, T.A.;Evans, J.S.O.;Vogt, T.;Sleight, A.W.
+_cell_length_a                     9.15993(5)
+_cell_length_b                     9.15993(5)
+_cell_length_c                     9.15993(5)
+_cell_angle_alpha                  90.
+_cell_angle_beta                   90.
+_cell_angle_gamma                  90.
+_cell_volume                       768.56
+_cell_formula_units_Z              4
+_symmetry_space_group_name_H-M     'P 21 3'
+_symmetry_Int_Tables_number        198
+_refine_ls_R_factor_all            0.024000
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+  1     '-z+1/2, -x, y+1/2'
+  2     '-y+1/2, -z, x+1/2'
+  3     '-x+1/2, -y, z+1/2'
+  4     '-z, x+1/2, -y+1/2'
+  5     '-y, z+1/2, -x+1/2'
+  6     '-x, y+1/2, -z+1/2'
+  7     'z+1/2, -x+1/2, -y'
+  8     'y+1/2, -z+1/2, -x'
+  9     'x+1/2, -y+1/2, -z'
+  10     'z, x, y'
+  11     'y, z, x'
+  12     'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Zr4+     4
+W6+     6
+O2-     -2
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+Zr1 Zr4+ 4 a 0.0003(4) 0.0003(4) 0.0003(4) 0.010(1) 1.
+W1 W6+ 4 a 0.3412(3) 0.3412(3) 0.3412(3) 0.012(1) 1.
+W2 W6+ 4 a 0.6008(3) 0.6008(3) 0.6008(3) 0.010(1) 1.
+O1 O2- 12 b 0.2071(3) 0.4378(4) 0.4470(3) 0.022(1) 1.
+O2 O2- 12 b 0.7876(3) 0.5694(4) 0.5565(3) 0.020(1) 1.
+O3 O2- 4 a 0.4916(5) 0.4916(5) 0.4916(5) 0.023(1) 1.
+O4 O2- 4 a 0.2336(3) 0.2336(3) 0.2336(3) 0.037(1) 1.
+"""
+
+
+def test_icsd_cif_import_preserves_structure_and_ionic_symbols_for_cryspy():
+    """Import the ICSD structure and preserve ionic atom types through Cryspy."""
+    from cryspy.H_functions_global.function_1_cryspy_objects import str_to_globaln
+
+    structure = StructureFactory.from_cif_str(ZRW2O8_CIF)
+
+    assert structure.name == '83267-icsd'
+    assert structure.as_cif.startswith('data_83267-icsd\n')
+    assert structure.space_group.name_h_m.value == 'P 21 3'
+    np.testing.assert_allclose(
+        [
+            structure.cell.length_a.value,
+            structure.cell.length_b.value,
+            structure.cell.length_c.value,
+            structure.cell.angle_alpha.value,
+            structure.cell.angle_beta.value,
+            structure.cell.angle_gamma.value,
+        ],
+        [9.15993, 9.15993, 9.15993, 90.0, 90.0, 90.0],
+    )
+    np.testing.assert_allclose(
+        [
+            structure.cell.length_a.uncertainty,
+            structure.cell.length_b.uncertainty,
+            structure.cell.length_c.uncertainty,
+        ],
+        [0.00005, 0.00005, 0.00005],
+    )
+
+    expected_sites = {
+        'Zr1': ('Zr4+', 4, 'a', (0.0003, 0.0003, 0.0003), (0.0004,) * 3, 0.010),
+        'W1': ('W6+', 4, 'a', (0.3412, 0.3412, 0.3412), (0.0003,) * 3, 0.012),
+        'W2': ('W6+', 4, 'a', (0.6008, 0.6008, 0.6008), (0.0003,) * 3, 0.010),
+        'O1': ('O2-', 12, 'b', (0.2071, 0.4378, 0.4470), (0.0003, 0.0004, 0.0003), 0.022),
+        'O2': ('O2-', 12, 'b', (0.7876, 0.5694, 0.5565), (0.0003, 0.0004, 0.0003), 0.020),
+        'O3': ('O2-', 4, 'a', (0.4916, 0.4916, 0.4916), (0.0005,) * 3, 0.023),
+        'O4': ('O2-', 4, 'a', (0.2336, 0.2336, 0.2336), (0.0003,) * 3, 0.037),
+    }
+
+    assert structure.atom_sites.names == list(expected_sites)
+    for label, expected in expected_sites.items():
+        type_symbol, multiplicity, wyckoff, coordinates, coordinate_sus, adp_iso = expected
+        site = structure.atom_sites[label]
+        assert site.type_symbol.value == type_symbol
+        assert site.multiplicity.value == multiplicity
+        assert site.wyckoff_letter.value == wyckoff
+        assert site.occupancy.value == 1.0
+        np.testing.assert_allclose(
+            [site.fract_x.value, site.fract_y.value, site.fract_z.value],
+            coordinates,
+        )
+        np.testing.assert_allclose(
+            [site.fract_x.uncertainty, site.fract_y.uncertainty, site.fract_z.uncertainty],
+            coordinate_sus,
+        )
+        assert site.adp_iso.value == pytest.approx(adp_iso)
+        assert site.adp_iso.uncertainty == pytest.approx(0.001)
+
+    cryspy_cif = CryspyCalculator()._convert_structure_to_cryspy_cif(structure)
+    cryspy_structure = str_to_globaln(cryspy_cif).items[0]
+
+    assert cryspy_structure.data_name == '83267-icsd'
+    assert [site.type_symbol for site in cryspy_structure.atom_site.items] == [
+        expected[0] for expected in expected_sites.values()
+    ]