Feature fit warnings

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "deeranalysis"
-version = "2026.0.3"
+version = "2026.1.0b1"
 description = "A graphical fitting and data managment tool for DEER spectroscopy, using DeerLab and DeerNet as fitting engines."
 authors = [
     {name = "Hugo Karas",email = "hkaras@ethz.ch"}

src/deeranalysis/assets/dashAgGridComponentFunctions.js

@@ -23,4 +23,38 @@ dagcomponentfuncs.TagsCellRenderer = function (props) {
             );
         })
     );
+};
+
+// Warning counts with icons. props.value is {critical, moderate}, where a
+// count of null means the fit was not checked for warnings and shows as "–".
+// Levels with no warnings are left out.
+dagcomponentfuncs.WarningsCellRenderer = function (props) {
+    const value = props.value;
+    const unchecked = value === null || value === undefined;
+    const levels = [
+        { key: "critical", icon: "mdi:alert-circle-outline", color: "red" },
+        { key: "moderate", icon: "mdi:alert-outline", color: "orange" },
+    ];
+    const children = [];
+    levels.forEach(function (level) {
+        const n = unchecked ? null : value[level.key];
+        if (!unchecked && !n) {
+            return;
+        }
+        children.push(
+            React.createElement(window.dash_iconify.DashIconify, {
+                key: level.key + "-icon", icon: level.icon, width: 16, color: level.color,
+            }),
+            React.createElement(
+                "span",
+                { key: level.key + "-count", style: { color: level.color, fontWeight: 700 } },
+                unchecked ? "–" : n
+            )
+        );
+    });
+    return React.createElement(
+        "div",
+        { style: { display: "flex", gap: "4px", alignItems: "center", height: "100%" } },
+        children
+    );
 };

src/deeranalysis/components/fit_page_components.py

@@ -3,6 +3,8 @@
 from deeranalysis.utils.deerlab_options import regparam_options, plotly_deerlab, plotly_goodness_of_fit,plotly_lcurve,plotly_dipolar_spectrum
 from deeranalysis.utils.database import get_session, Dataset
 from deeranalysis.utils import dataarray_from_database_entry
+from deeranalysis.components.warnings import number_of_warnings_card, number_of_warnings_children
+from deeranalysis.utils.deerlab_fitwarnings import count_by_level, warnings_from_dict
 
 from dash import dcc, html, callback, Input, Output, State, ALL, MATCH, no_update
 import deerlab as dl
@@ -526,25 +528,28 @@ def _overview_card_grids(page_id):
     """Returns the two SimpleGrid rows of overview cards (shared between overview_tab and overview_tab_global)."""
     return [
         dmc.SimpleGrid(
-            cols={"base": 1, "sm": 2, "lg": 4},
+            cols={"base": 1, "sm": 3, "lg": 4},
             mt="md",
             spacing="md",
             children=[
                 overview_card("mnr",    page_id),
                 overview_card("lambda", page_id),
                 overview_card("chi2",   page_id),
                 overview_card("rmsd",   page_id),
-            ],
-        ),
-        dmc.SimpleGrid(
-            cols={"base": 1, "sm": 2},
-            mb="md",
-            spacing="md",
-            children=[
                 overview_card("mean_dist", page_id),
                 overview_card("std_dist",  page_id),
+                number_of_warnings_card(None, None, page_id),
             ],
         ),
+        # dmc.SimpleGrid(
+        #     cols={"base": 1, "sm": 2, "lg": 4},
+        #     mb="md",
+        #     spacing="md",
+        #     children=[
+        #         
+
+        #     ],
+        # ),
     ]
 
 
@@ -593,7 +598,14 @@ def _dist(key):
     mean_val, mean_unc = _dist('mean')
     std_val, std_unc = _dist('std')
 
+    stored_warnings = store_data.get('warnings')
+    if stored_warnings is None:
+        warning_counts = {'critical': None, 'moderate': None}
+    else:
+        warning_counts = count_by_level(warnings_from_dict(stored_warnings))
+
     return {
+        'warnings':  warning_counts,
         'mnr':       {'value': _gof('MNR', 'mnr'),           'uncertainty': None},
         'chi2':      {'value': _gof('chi2red', 'chi2'),       'uncertainty': None},
         'rmsd':      {'value': _gof('RMSD', 'rmsd'),          'uncertainty': None},
@@ -608,6 +620,11 @@ def _render_cards(outputs, metrics):
     result = []
     for out in outputs:
         metric = out["id"]["metric"]
+        if metric == "warnings":
+            counts = metrics.get("warnings") or {}
+            result.append(number_of_warnings_children(
+                counts.get("critical"), counts.get("moderate"), out["id"]["page"]))
+            continue
         config = METRIC_CONFIG.get(metric, {"title": metric, "description": None, "thresholds": None})
         metric_data = metrics.get(metric, {})
         result.append(_make_card_children(

src/deeranalysis/components/fpc_global.py

@@ -8,6 +8,7 @@
 from deeranalysis.utils.database import get_session, Dataset
 from deeranalysis.utils import dataarray_from_database_entry
 from deeranalysis.utils.deerlab_population import determine_pop_P
+from deeranalysis.components.warnings import number_of_warnings_card
 
 from dash import dcc, html, callback, Input, Output, State, MATCH
 import deerlab as dl
@@ -416,21 +417,22 @@ def overview_tab_population(page_id):
         # Dummy store so the shared overview-card callback can find all its MATCH inputs
         dcc.Store(id={"type": "fit-results-store", "page": page_id}),
         dmc.SimpleGrid(
-            cols={"base": 1, "sm": 2, "lg": 4},
+            cols={"base": 1, "sm": 3, "lg": 5},
             mt="md",
             spacing="md",
             children=[
                 overview_card("mnr",    page_id),
                 overview_card("lambda", page_id),
                 overview_card("chi2",   page_id),
                 overview_card("rmsd",   page_id),
+                number_of_warnings_card(None, None, page_id),
             ],
         ),
         dmc.Text("Population Metrics", size="lg", fw=700, mt="xl"),
         dmc.Space(h='md'),
         dmc.SimpleGrid(
             id={"type": "population-cards-grid", "page": page_id},
-            cols={"base": 1, "sm": 2, "lg": 3},
+            cols={"base": 1, "md": 2, "lg": 3},
             mb="md",
             spacing="md",
             children=[],

src/deeranalysis/components/warnings.py

@@ -0,0 +1,184 @@
+# Elements for displaying fitwarnings in the GUI. 
+
+import dash_mantine_components as dmc
+import dash
+from dash import html, dcc, callback, Input, Output, State,clientside_callback, MATCH, ALL, ALLSMALLER
+from dash_iconify import DashIconify
+from deeranalysis.utils.deerlab_fitwarnings import check_fit_results, warnings_to_dict, warnings_from_dict,FitWarning
+
+def warning_card(warning):
+    if issubclass(type(warning), FitWarning):
+        warning_title = warning.title
+        warning_message = warning.message
+        level = warning.level
+    elif isinstance(warning, dict):
+        warning_title = warning.get('title', 'Warning')
+        warning_message = warning.get('message', 'This is a warning message.')
+        level = warning.get('level', 'moderate')
+    else:
+        raise ValueError("Warning must be a FitWarning instance or a dictionary.")
+    if level == 'critical':
+        card_color = "#F8D7DA"
+        card_icon = DashIconify(icon="mdi:alert-circle-outline", width=36, color="#721C24")
+    else:
+        card_color = "#FFF3CD"
+        card_icon = DashIconify(icon="mdi:alert-circle-outline", width=36, color="#856404")
+    # warning_title = dmc.Text("Conc Parameter Warning", c="#856404",fw=700)
+    # warning_message = dmc.Text("This is a warning message.", c="#856404")
+
+    card = dmc.Card(
+        children=[
+            dmc.Group(
+                children=[
+                    dmc.Box(card_icon, style={"flexShrink": 0}),
+                    dmc.Stack(
+                        children=[
+                            dmc.Text(warning_title, c="#856404",fw=700),
+                            dmc.Text(warning_message, c="#856404")
+                        ],
+                        gap="xs",
+                        style={"flex": 1, "minWidth": 0},
+                    )
+                ],
+                gap="xs",
+                align="flex-start",
+                wrap="nowrap",
+            )
+        ],
+        shadow="sm",
+        p="md", 
+        style={"backgroundColor": card_color, "borderRadius": "8px"}
+    )
+    return card
+
+
+def number_of_warnings_children(critical, moderate, page_id):
+    """
+    Children of the number of warnings card, so that ``update_overview_cards``
+    can re-render them when the fit results change.
+
+    ``critical`` and ``moderate`` are the counts, or ``None`` when the fit has
+    not been checked for warnings, which is shown as "–".
+    """
+    title = "Warnings"
+
+    critical_color = "red"
+    moderate_color = "orange"
+
+    expand_button = dmc.ActionIcon(
+        DashIconify(icon="mdi:arrow-expand", width=20, color="gray"),
+        variant="transparent",
+        size="lg",
+        id={"type": "n_warnings_overview-expand-button", "page": page_id},
+    )
+
+    def _count(n):
+        return "–" if n is None else f"{n}"
+
+    value_line = dmc.Group(
+        [
+            dmc.Tooltip(DashIconify(icon="mdi:alert-circle-outline", width=20, color=critical_color),label="Critical Warnings", position="top", withArrow=True),
+            dmc.Text(_count(critical), size="xl", fw=700, c=critical_color),
+            dmc.Tooltip(DashIconify(icon="mdi:alert-outline", width=20, color=moderate_color),label="Moderate Warnings", position="top", withArrow=True),
+            dmc.Text(_count(moderate), size="xl", fw=700, c=moderate_color),
+        ],
+        align="center",
+        justify="center"
+    )
+
+    return [
+        dmc.Box([
+            dmc.Text(title, size="lg", fw=700, ta="center"),
+            dmc.Box(expand_button, style={"position": "absolute", "top": 0, "right": 0}),
+            ],
+            style={"position": "relative"}
+        ),
+        value_line,
+    ]
+
+
+def number_of_warnings_card(critical, moderate, page_id):
+    """
+    based on fit_page_components overview_card
+
+    Shares the ``overview-card`` id type with the other overview cards, under
+    the metric ``"warnings"``, so that ``update_overview_cards`` updates it.
+    """
+    return dmc.Paper(
+            number_of_warnings_children(critical, moderate, page_id),
+            id={"type": "overview-card", "metric": "warnings", "page": page_id},
+            withBorder=True,
+            p="md",
+            style={"textAlign": "center", "minWidth": 120},
+        )
+
+
+
+def list_of_warnings_card(warnings):
+
+    scroll_area_children = []
+    for warning in warnings:
+        card = warning_card(warning)
+        scroll_area_children.append(card)
+
+
+    return dmc.ScrollArea(
+        dmc.Stack(scroll_area_children, gap="md"),
+        mah=400,
+        scrollbars="y",
+        type="auto",
+    )
+
+
+
+def list_of_warnings_modal(page_id):
+
+    children = dmc.Text("No warnings to display.", c="gray", size="md")
+    modal = dmc.Modal(
+        title="Warnings",
+        id={"type": "n_warnings_overview-modal", "page": page_id},
+        size="80%",
+        children=[
+            html.Div(children, style={"maxHeight": "400px", "overflowY": "auto"},id={"type": "n_warnings_overview-modal-content", "page": page_id}),
+        ],
+        centered=False,
+        overlayProps={"opacity": 0.55, "blur": 3},
+    )
+
+    return modal
+
+@callback(
+    Output({"type": "n_warnings_overview-modal-content", "page": MATCH}, "children"),
+    Input({"type": "n_warnings_overview-expand-button", "page": MATCH}, "n_clicks"),
+    State({"type": "fit-results-store", "page": MATCH}, "data"),
+    State({"type": "fit-results-store-multi", "page": MATCH}, "data"),
+    prevent_initial_call=True,
+)
+def update_warnings_modal_content(n_, fit_results_store, fit_results_store_multi):
+    # Every fit page renders both stores (single-fit pages use a dummy multi store),
+    # so a single callback handles both and prefers the multi store when populated.
+    if fit_results_store_multi is not None:
+        fit_results_store = fit_results_store_multi
+    if fit_results_store is None:
+        return dash.no_update
+    warnings = warnings_from_dict(fit_results_store.get('warnings', []))
+
+    if len(warnings) == 0:
+        children = dmc.Text("No warnings to display.", c="gray", size="md")
+    else:
+        children = list_of_warnings_card(warnings)
+
+    return children
+
+
+@callback(
+    Output({"type": "n_warnings_overview-modal", "page": MATCH}, "opened"),
+    Input({"type": "n_warnings_overview-expand-button", "page": MATCH}, "n_clicks"),
+    State({"type": "n_warnings_overview-modal", "page": MATCH}, "opened"),
+    prevent_initial_call=True,
+)
+def open_warnings_modal(n_, opened):
+
+    if n_:
+        return not opened
+    return opened

src/deeranalysis/pages/background.py

@@ -15,6 +15,8 @@
 from deeranalysis.components.fit_page_components import fit_results_tabs, fit_results_tab, goodness_of_fit_tab
 from deeranalysis.components.model_edit_modal import create_model_edit_modal
 from deeranalysis.utils.deerlab_options import regparam_options,background_models, plotly_goodness_of_fit, dists_stats_to_list, fit_to_dict,name_dataset_from_dict, build_model_data, plotly_lcurve
+from deeranalysis.components.warnings import list_of_warnings_modal
+from deeranalysis.utils.deerlab_fitwarnings import check_fit_results, warnings_to_dict
 
 import deeranalysis.components.fit_page_components as fpc
 
@@ -32,6 +34,7 @@
             create_dataset_modal(page_id=page_id),
             create_fit_download_modal(page_id=page_id),
             create_model_edit_modal(page_id=page_id),
+            list_of_warnings_modal(page_id=page_id),
             html.Div([
                 dmc.Select(id={'type': 'dataset-dropdown', 'page': page_id}, label="Select a dataset", style={'flex': '1 1 0'}),
                 dmc.ActionIcon(DashIconify(icon='material-symbols:search', width=20),
@@ -164,9 +167,10 @@ def run_fit(n_clicks, dataset_id, fit_options, model_params):
         print(f"Error during fitting: {e}")
         return dash.no_update, f"Error during fitting: {e}", True, True, False
 
-
+    warnings = check_fit_results(fit, fit.Bmodel)
     fit_dict = fit_to_dict(fit,background_only=True)
     fit_dict['gof'] = fit.stats
+    fit_dict['warnings'] = warnings_to_dict(warnings)
     return fit_dict, fit.__str__(), False, False, False