Implement residual plots

docs/docs/tutorials/analysis1d.ipynb

@@ -81,15 +81,15 @@
     ")\n",
     "\n",
     "fit_result = my_analysis.fit()\n",
-    "my_analysis.plot_data_and_model()"
+    "my_analysis.plot_data_and_model(plot_residuals=True)"
    ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python (Pixi)",
+   "display_name": "Python 3",
    "language": "python",
-   "name": "pixi-kernel-python3"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
@@ -101,7 +101,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.12"
+   "version": "3.14.5"
   }
  },
  "nbformat": 4,

docs/docs/tutorials/tutorial0_basics.ipynb

@@ -57,8 +57,8 @@
     "experiment = edyn.Experiment(display_name='Tutorial')\n",
     "\n",
     "file_path = pooch.retrieve(\n",
-    "    url='https://github.com/easyscience/dynamics-lib/raw/refs/heads/tutorial0/docs/docs/tutorials/data/fake_simple_data.hdf5',\n",
-    "    known_hash='b49944c4447e69be4d30d1bed935173c4a1727c25a347285cbb156edc76ee261',\n",
+    "    url='https://github.com/easyscience/dynamics-lib/raw/refs/heads/master/docs/docs/tutorials/data/fake_simple_data.hdf5',\n",
+    "    known_hash='7aea2b5c315b0bd6f0a82ed925d07eaed93f5d61b13686935893c0b4e71999b6',\n",
     ")\n",
     "\n",
     "experiment.load_hdf5(filename=file_path)"
@@ -293,7 +293,7 @@
     "</div>\n",
     "</details>\n",
     "\n",
-    "Since the fit looked good, we can now fit all $Q$. We also plot the result, again using the slicer."
+    "Since the fit looked good, we can now fit all $Q$. We also plot the result, again using the slicer. We can plot the residuals by setting `plot_residuals=True`."
    ]
   },
   {
@@ -304,15 +304,15 @@
    "outputs": [],
    "source": [
     "fit_result_all_Q = analysis.fit()\n",
-    "analysis.plot_data_and_model()"
+    "analysis.plot_data_and_model(plot_residuals=True)"
    ]
   },
   {
    "cell_type": "markdown",
    "id": "64afbd3c",
    "metadata": {},
    "source": [
-    "Information about the fit is stored in the output. It is stored as a list of **EasyScience** `FitResult`s. Here we show a few of the relevant properties:"
+    "Information about the fit is stored in the output. It is stored as a list of **EasyScience** `FitResult`s. Here we show just the one for `Q_index=5`:"
    ]
   },
   {
@@ -322,9 +322,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "print(f'The reduced chi-squared value for Q_index=5 is: {fit_result_all_Q[5].reduced_chi2}')\n",
-    "\n",
-    "print(f'The minimizer engine is: {fit_result_all_Q[5].minimizer_engine}')"
+    "print(fit_result_all_Q[5])"
    ]
   },
   {
@@ -478,7 +476,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "in16b",
+   "display_name": "Python 3",
    "language": "python",
    "name": "python3"
   },
@@ -492,7 +490,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.14.4"
+   "version": "3.14.5"
   }
  },
  "nbformat": 4,

docs/docs/tutorials/tutorial0_more_advanced.ipynb

@@ -47,7 +47,7 @@
     "experiment = edyn.Experiment(display_name='Tutorial')\n",
     "\n",
     "file_path = pooch.retrieve(\n",
-    "    url='https://github.com/easyscience/dynamics-lib/raw/refs/heads/tutorial0/docs/docs/tutorials/data/fake_advanced_data.hdf5',\n",
+    "    url='https://github.com/easyscience/dynamics-lib/raw/refs/heads/master/docs/docs/tutorials/data/fake_advanced_data.hdf5',\n",
     "    known_hash='ee7310249df71a312ebc219f3e16b8da4e9aa37d29df919bbcaa541a38e1c39f',\n",
     ")\n",
     "\n",
@@ -226,7 +226,7 @@
    "id": "a81248a4",
    "metadata": {},
    "source": [
-    "As before, let us first fit a single $Q$ index and plot the data and model to see how it looks. We choose an arbitrary $Q$ and plot only that one"
+    "As before, let us first fit a single $Q$ index and plot the data and model to see how it looks. We choose an arbitrary $Q$ and plot only that one. We also plot the residuals underneath by setting plot_residuals to True:"
    ]
   },
   {
@@ -237,7 +237,7 @@
    "outputs": [],
    "source": [
     "fit_result_independent_single_Q = analysis.fit(Q_index=5)\n",
-    "analysis.plot_data_and_model(Q_index=5)"
+    "analysis.plot_data_and_model(Q_index=5, plot_residuals=True)"
    ]
   },
   {
@@ -274,7 +274,7 @@
    "outputs": [],
    "source": [
     "fit_result_all_Q = analysis.fit()\n",
-    "analysis.plot_data_and_model()"
+    "analysis.plot_data_and_model(plot_residuals=True, autoscale=False)"
    ]
   },
   {
@@ -366,7 +366,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.14.4"
+   "version": "3.14.5"
   }
  },
  "nbformat": 4,

docs/docs/tutorials/tutorial1_brownian.ipynb

@@ -726,7 +726,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.14.4"
+   "version": "3.14.5"
   }
  },
  "nbformat": 4,

docs/docs/tutorials/tutorial2_nanoparticles.ipynb

@@ -616,7 +616,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.14.4"
+   "version": "3.14.5"
   }
  },
  "nbformat": 4,

src/easydynamics/analysis/analysis.py

@@ -18,6 +18,7 @@
 from easydynamics.sample_model.instrument_model import InstrumentModel
 from easydynamics.settings.convolution_settings import ConvolutionSettings
 from easydynamics.settings.detailed_balance_settings import DetailedBalanceSettings
+from easydynamics.utils.plotting import slicerplot_with_residuals
 from easydynamics.utils.utils import _in_notebook
 
 
@@ -213,6 +214,7 @@ def plot_data_and_model(
         Q_index: int | None = None,
         plot_components: bool = True,
         add_background: bool = True,
+        plot_residuals: bool = False,
         energy: sc.Variable | None = None,
         **kwargs: dict[str, Any],
     ) -> InteractiveFigure:
@@ -232,6 +234,8 @@ def plot_data_and_model(
         add_background : bool, default=True
             Whether to add background components to the sample model components when plotting.
             Default is True.
+        plot_residuals : bool, default=False
+            Whether to plot the residuals (data - model). Default is False.
         energy : sc.Variable | None, default=None
             The energy values to use for calculating the model. If None, uses the energy from the
             experiment.
@@ -259,6 +263,7 @@ def plot_data_and_model(
             return self.analysis_list[Q_index].plot_data_and_model(
                 plot_components=plot_components,
                 add_background=add_background,
+                plot_residuals=plot_residuals,
                 energy=energy,
                 **kwargs,
             )
@@ -280,6 +285,9 @@ def plot_data_and_model(
         if not isinstance(add_background, bool):
             raise TypeError('add_background must be True or False.')
 
+        if not isinstance(plot_residuals, bool):
+            raise TypeError('plot_residuals must be True or False.')
+
         if energy is None:
             energy = self.energy
 
@@ -289,6 +297,7 @@ def plot_data_and_model(
             energy=energy,
             add_background=add_background,
             include_components=plot_components,
+            include_residuals=plot_residuals,
         )
 
         plot_kwargs_defaults = {
@@ -313,19 +322,34 @@ def plot_data_and_model(
                 plot_kwargs_defaults['color'][key] = 'red'
                 plot_kwargs_defaults['markerfacecolor'][key] = 'none'
 
+            elif key == 'Residuals':
+                plot_kwargs_defaults['linestyle'][key] = 'none'
+                plot_kwargs_defaults['marker'][key] = 'o'
+                plot_kwargs_defaults['color'][key] = 'blue'
+                plot_kwargs_defaults['markerfacecolor'][key] = 'none'
+
             else:
                 plot_kwargs_defaults['linestyle'][key] = '--'
                 plot_kwargs_defaults['marker'][key] = None
 
         # Overwrite defaults with any user-provided kwargs
         plot_kwargs_defaults.update(kwargs)
 
-        fig = pp.slicer(
-            data_and_model,
-            **plot_kwargs_defaults,
-        )
-        for widget in fig.bottom_bar[0].controls.values():
-            widget.slider_toggler.value = '-o-'
+        if plot_residuals:
+            fig = slicerplot_with_residuals(
+                data_and_model,
+                residuals_key='Residuals',
+                operation='sum',
+                **plot_kwargs_defaults,
+            )
+
+        else:
+            fig = pp.slicer(
+                data_and_model,
+                **plot_kwargs_defaults,
+            )
+            for widget in fig.bottom_bar[0].controls.values():
+                widget.slider_toggler.value = '-o-'
         fig.autoscale()
         return fig
 
@@ -334,6 +358,7 @@ def data_and_model_to_datagroup(
         energy: sc.Variable | None = None,
         add_background: bool = True,
         include_components: bool = True,
+        include_residuals: bool = False,
     ) -> sc.DataGroup:
         """
         Create a scipp DataGroup containing the experimental data, model calculation and optionally
@@ -350,6 +375,8 @@ def data_and_model_to_datagroup(
         include_components : bool, default=True
             Whether to include the individual components of the model in the DataGroup. If False,
             only the total model will be included.
+        include_residuals : bool, default=False
+            Whether to include the residuals (data - model) in the DataGroup.
 
         Raises
         ------
@@ -380,6 +407,9 @@ def data_and_model_to_datagroup(
         if not isinstance(include_components, bool):
             raise TypeError('include_components must be True or False.')
 
+        if not isinstance(include_residuals, bool):
+            raise TypeError('include_residuals must be True or False.')
+
         energy = self._verify_energy(energy)
 
         if energy is None:
@@ -397,6 +427,9 @@ def data_and_model_to_datagroup(
             for key in components:
                 data_and_model[key] = components[key]
 
+        if include_residuals:
+            data_and_model['Residuals'] = self._create_residuals_array()
+
         return sc.DataGroup(data_and_model)
 
     def parameters_to_dataset(self) -> sc.Dataset:
@@ -736,6 +769,19 @@ def _create_model_array(self, energy: sc.Variable | None = None) -> sc.DataArray
             coords={'Q': self.Q, 'energy': energy},
         )
 
+    def _create_residuals_array(self) -> sc.DataArray:
+        """
+        Create a scipp array for the residuals (data - model).
+
+        Returns
+        -------
+        sc.DataArray
+            A DataArray containing the residuals, with dimensions "Q" and "energy".
+        """
+        data = self.experiment.binned_data
+        model = self._create_model_array()
+        return data.copy(deep=True) - model
+
     def _create_components_dataset(
         self,
         add_background: bool = True,