Add generic table and populate with reactionsteps from tocomo

Author: haralde

backend/src/acidwatch_api/models/datamodel.py

@@ -44,7 +44,13 @@ class TextResult(BaseModel):
     data: str
 
 
-AnyPanel: TypeAlias = JsonResult | TextResult | ReactionPathsResult
+class TableResult(BaseModel):
+    type: Literal["table"] = "table"
+    label: str | None = None
+    data: Any
+
+
+AnyPanel: TypeAlias = JsonResult | TextResult | ReactionPathsResult | TableResult
 
 
 class ModelInfo(BaseModel):
@@ -63,16 +69,6 @@ class ModelInfo(BaseModel):
     parameters: dict[str, Any]
 
 
-class InitFinalDiff(BaseModel):
-    initial: Dict[str, float]
-    final: Dict[str, float]
-    change: Dict[str, float]
-
-
-class Results(BaseModel):
-    initfinaldiff: InitFinalDiff
-
-
 class CommonPaths(BaseModel):
     paths: Optional[Dict[str, Optional[str]]] = Field(default_factory=dict)
     k: Optional[Dict[str, Optional[str]]] = Field(default_factory=dict)
@@ -97,13 +93,6 @@ class ChartData(BaseModel):
     variance_minus: Dict[str, float]
 
 
-class SimulationResults(BaseModel):
-    results: Results
-    analysis: Optional[Analysis] = None
-    chart_data: ChartData
-    table_data: Optional[Any] = None
-
-
 class SimulationRequest(BaseModel):
     model_config = ConfigDict(
         alias_generator=to_camel,

backend/src/acidwatch_api/models/tocomo.py

@@ -1,9 +1,6 @@
 from __future__ import annotations
-
 from acidwatch_api.models.base import BaseAdapter, RunResult
-from acidwatch_api.models.datamodel import InitFinalDiff
 from fastapi import APIRouter
-
 from acidwatch_api.configuration import SETTINGS
 
 router = APIRouter()
@@ -52,7 +49,9 @@ async def run(self) -> RunResult:
             timeout=60.0,
         )
         res.raise_for_status()
+        result = res.json()
 
-        data = InitFinalDiff.model_validate(res.json())
-
-        return {name.upper(): value for name, value in data.final.items()}
+        return (
+            {key.upper(): value for key, value in result["final"].items()},
+            {"data": result["steps"], "label": "Reaction Steps", "type": "table"},
+        )

frontend/src/dto/SimulationResults.tsx

@@ -19,7 +19,13 @@ interface ReactionPathsPanel {
     stats: any;
 }
 
-export type Panel = TextPanel | JsonPanel | ReactionPathsPanel;
+interface TablePanel {
+    type: "table";
+    label?: string;
+    data: Record<string, any>[];
+}
+
+export type Panel = TextPanel | JsonPanel | ReactionPathsPanel | TablePanel;
 export interface SimulationResults {
     modelInput: ModelInput;
     finalConcentrations: { [key: string]: number };

frontend/src/pages/Results.tsx

@@ -10,6 +10,7 @@ import { getSimulationResults } from "../api/api";
 import { MassBalanceError } from "../components/MassBalanceError";
 import { extractPlotData } from "../functions/Formatting";
 import BarChart from "../components/BarChart";
+import GenericTable from "../components/GenericTable";
 
 interface ResultsProps {
     simulationResults?: SimulationResults;
@@ -28,6 +29,9 @@ function getPanelName(panel: Panel): string {
         case "reaction_paths":
             return "Reactions";
 
+        case "table":
+            return panel.label ?? "Table data";
+
         default:
             return "(Unknown panel)";
     }
@@ -44,6 +48,9 @@ function getPanelContent(panel: Panel): React.ReactElement {
         case "reaction_paths":
             return <Reactions commonPaths={panel.common_paths} reactions={panel.stats} />;
 
+        case "table":
+            return <GenericTable data={panel.data} />;
+
         default:
             return <Typography color="red">Unknown panel type</Typography>;
     }