Skip to content

Commit 117dc75

Browse files
lars-petter-haugelars-petter-hauge
committed
Incorporate phases in frontend
We retain the concentrations in the backend api, hence it will only be possible to provide the co2 feed (and it is implicitly set) - not able to give different phases.
1 parent d35f8ff commit 117dc75

11 files changed

Lines changed: 87 additions & 43 deletions

File tree

‎backend/src/acidwatch_api/models/datamodel.py‎

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -36,10 +36,16 @@ class Phase(_BaseModel):
3636

3737

3838
class Simulation(_BaseModel):
39-
phases: list[Phase]
39+
concentrations: dict[str, int | float]
4040
conditions: Conditions = Field(default_factory=Conditions)
4141
models: list[ModelInput] = Field(min_length=1)
4242

43+
@property
44+
def phases(self) -> list[Phase]:
45+
return [
46+
Phase(kind="co2-rich", fraction=1.0, concentrations=self.concentrations)
47+
]
48+
4349

4450
class ModelResult(_BaseModel):
4551
phases: list[Phase]

‎backend/src/acidwatch_api/routes/models.py‎

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -219,7 +219,9 @@ def get_result_for_simulation(
219219
)
220220

221221
simulation_input = Simulation(
222-
phases=db_simulation.phases,
222+
concentrations=_phases_to_concentrations(
223+
[Phase(**p) for p in db_simulation.phases]
224+
),
223225
conditions=Conditions(**(db_simulation.conditions or {})),
224226
models=model_inputs,
225227
)
@@ -277,7 +279,7 @@ async def run_simulation(
277279
except ValueError as exc:
278280
raise HTTPException(status_code=422, detail=exc.args)
279281

280-
concentrations = _phases_to_concentrations(create_simulation.phases)
282+
concentrations = create_simulation.concentrations
281283
try:
282284
adapters[0].validate_concentrations(concentrations)
283285
except InputError as exc:

‎backend/tests/test_models_endpoints.py‎

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -138,7 +138,7 @@ def test_dummy_model_only_valid_substances_are_present(
138138
):
139139
monkeypatch.setattr(dummy_model, "valid_substances", valid_substances)
140140
simulation = {
141-
"phases": _make_phases(concentrations),
141+
"concentrations": concentrations,
142142
"models": [{"modelId": dummy_model.model_id, "parameters": {}}],
143143
}
144144
response = client.post(
@@ -317,7 +317,7 @@ async def run(self):
317317
response = client.post(
318318
"/simulations/",
319319
json={
320-
"phases": _make_phases({}),
320+
"concentrations": {},
321321
"models": [
322322
{"modelId": dummy_model.model_id, "parameters": input_parameters}
323323
],
@@ -340,7 +340,7 @@ async def run(self):
340340
assert response.json() == {
341341
"status": "done",
342342
"input": {
343-
"phases": _make_phases({}),
343+
"concentrations": {},
344344
"conditions": {"temperature": 25.0, "pressure": 10.0},
345345
"models": [
346346
{
@@ -367,7 +367,7 @@ async def run(self):
367367
def test_running_empty_list_of_models_is_an_error(client):
368368
response = client.post(
369369
"/simulations",
370-
json={"phases": _make_phases({"H2O": 2.0}), "models": []},
370+
json={"concentrations": {"H2O": 2.0}, "models": []},
371371
)
372372
assert response.status_code == 422
373373

@@ -401,7 +401,7 @@ def test_running_empty_list_of_models_is_an_error(client):
401401
)
402402
def test_running_models(client, input_models, result_concentrations):
403403
simulation_input = {
404-
"phases": _make_phases({"H2O": 1}),
404+
"concentrations": {"H2O": 1},
405405
"models": input_models,
406406
}
407407

@@ -452,7 +452,7 @@ def test_running_models(client, input_models, result_concentrations):
452452
)
453453
def test_failing_model(client, input_models, result):
454454
simulation_input = {
455-
"phases": _make_phases({"H2O": 1}),
455+
"concentrations": {"H2O": 1},
456456
"models": input_models,
457457
}
458458

@@ -530,7 +530,7 @@ def test_results_order(client, sql_session, swap):
530530
assert response.json() == {
531531
"status": "done",
532532
"input": {
533-
"phases": _make_phases({}),
533+
"concentrations": {},
534534
"conditions": {"temperature": 25.0, "pressure": 10.0},
535535
"models": [first_model, second_model],
536536
},

‎frontend/src/components/ParityPlots.tsx‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -2,7 +2,7 @@ import React, { useState } from "react";
22
import { Button, NativeSelect, Typography } from "@equinor/eds-core-react";
33
import ScatterPlot, { ScatterDataSet } from "@/components/ScatterPlot";
44
import { ExperimentResult } from "@/dto/ExperimentResult";
5-
import { SimulationResults } from "@/dto/SimulationResults";
5+
import { SimulationResults, getCo2RichConcentrations } from "@/dto/SimulationResults";
66

77
const buildParityDatasets = (
88
experiments: ExperimentResult[],
@@ -16,7 +16,7 @@ const buildParityDatasets = (
1616
const simulations = simulationsPerExperiment[exp.name] ?? [];
1717
simulations.forEach((sim) => {
1818
const modelId = sim.input.models[0].modelId;
19-
const modelled = sim.results[0]?.concentrations?.[component] ?? 0;
19+
const modelled = getCo2RichConcentrations(sim.results[0]?.phases)[component] ?? 0;
2020
(byModel[modelId] ??= []).push({ x: measured, y: modelled });
2121
});
2222
});

‎frontend/src/components/Simulation/MassBalanceError.tsx‎

Lines changed: 14 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,6 @@
11
import { Accordion, Card, Table, Typography } from "@equinor/eds-core-react";
22
import { useEffect, useState } from "react";
3+
import { Phase } from "@/dto/SimulationResults";
34

45
const ERROR_THRESHOLD = 1e-3;
56

@@ -127,13 +128,24 @@ export function getMassBalanceError(
127128
return { error, initMasses, finalMasses, substances };
128129
}
129130

131+
export function mergePhasesConcentrations(phases: Phase[]): Record<string, number> {
132+
const merged: Record<string, number> = {};
133+
for (const phase of phases) {
134+
for (const [substance, conc] of Object.entries(phase.concentrations)) {
135+
merged[substance] = (merged[substance] ?? 0) + conc * phase.fraction;
136+
}
137+
}
138+
return merged;
139+
}
140+
130141
interface MassBalanceErrorProps {
131142
initial: Record<string, number>;
132-
final: Record<string, number>;
143+
phases: Phase[];
133144
}
134145

135-
export function MassBalanceError({ initial, final }: MassBalanceErrorProps) {
146+
export function MassBalanceError({ initial, phases }: MassBalanceErrorProps) {
136147
const [isExpanded, setExpanded] = useState<boolean>(false);
148+
const final = mergePhasesConcentrations(phases);
137149
const { error, initMasses, finalMasses, substances } = getMassBalanceError(initial, final);
138150
const significantError = error >= 1;
139151

‎frontend/src/components/Simulation/Results.tsx‎

Lines changed: 10 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -69,26 +69,23 @@ const Results: React.FC<ResultsProps> = ({ simulationResults }) => {
6969
const modelId = simulationResults.input.models[modelIndex]?.modelId || `Model ${modelIndex + 1}`;
7070
const modelPrefix = simulationResults.results.length > 1 ? `${modelId}: ` : "";
7171

72-
const hasConcentrations = Object.keys(result.concentrations).length > 0;
73-
if (hasConcentrations) {
74-
panelTabs.push(`${modelPrefix}Output concentrations`);
72+
for (const phase of result.phases) {
73+
const hasConcentrations = Object.keys(phase.concentrations).length > 0;
74+
if (!hasConcentrations) continue;
7575

76-
// For the first model, compare with input concentrations
77-
// For subsequent models, compare with previous model's output
78-
const initialConcentrations =
79-
modelIndex === 0
80-
? simulationResults.input.concentrations
81-
: simulationResults.results[modelIndex - 1].concentrations;
76+
panelTabs.push(`${modelPrefix}${phase.kind} (${(phase.fraction * 100).toFixed(1)}%)`);
77+
78+
const initialConcentrations = simulationResults.input.concentrations;
8279

8380
panelContents.push(
84-
<Tabs.Panel key={`conc-${modelIndex}`}>
85-
<MassBalanceError initial={initialConcentrations} final={result.concentrations} />
81+
<Tabs.Panel key={`phase-${modelIndex}-${phase.kind}`}>
82+
<MassBalanceError initial={initialConcentrations} phases={result.phases} />
8683

8784
<BarChart
8885
aspectRatio={2}
8986
graphData={extractPlotData({
9087
...simulationResults,
91-
results: [result],
88+
results: [{ phases: [phase], panels: [] }],
9289
input: {
9390
...simulationResults.input,
9491
concentrations: initialConcentrations,
@@ -100,7 +97,7 @@ const Results: React.FC<ResultsProps> = ({ simulationResults }) => {
10097

10198
<ResultConcTable
10299
initialConcentrations={initialConcentrations}
103-
finalConcentrations={result.concentrations}
100+
finalConcentrations={phase.concentrations}
104101
/>
105102
</Tabs.Panel>
106103
);

‎frontend/src/dto/SimulationResults.ts‎

Lines changed: 14 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -29,12 +29,25 @@ const TablePanel = z.object({
2929
export const Panel = z.discriminatedUnion("type", [TextPanel, JsonPanel, ReactionPathsPanel, TablePanel]);
3030
export type Panel = z.infer<typeof Panel>;
3131

32+
export const Phase = z.object({
33+
kind: z.enum(["aqueous", "co2-rich"]),
34+
fraction: z.number(),
35+
concentrations: z.record(z.string(), z.number()),
36+
});
37+
export type Phase = z.infer<typeof Phase>;
38+
39+
export const getCo2RichPhase = (phases: Phase[] = []): Phase | undefined =>
40+
phases.find((phase) => phase.kind === "co2-rich");
41+
42+
export const getCo2RichConcentrations = (phases: Phase[] = []): Record<string, number> =>
43+
getCo2RichPhase(phases)?.concentrations ?? {};
44+
3245
export const SimulationResults = z.object({
3346
status: z.enum(["done", "pending"]),
3447
input: ModelInput,
3548
results: z.array(
3649
z.object({
37-
concentrations: z.record(z.string(), z.number()),
50+
phases: z.array(Phase),
3851
panels: z.array(Panel),
3952
})
4053
),

‎frontend/src/functions/Formatting.tsx‎

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
1-
import { SimulationResults } from "@/dto/SimulationResults";
1+
import { SimulationResults, getCo2RichConcentrations } from "@/dto/SimulationResults";
22
import { ChartDataSet, TabulatedResultRow } from "@/dto/ChartData";
33
import { ExperimentResult } from "@/dto/ExperimentResult";
44

@@ -15,7 +15,7 @@ export const convertToSubscripts = (chemicalFormula: string): React.ReactNode =>
1515

1616
export const extractPlotData = (simulationResults: SimulationResults) => {
1717
const inputConcentrations = simulationResults.input.concentrations;
18-
const finalConcentrations = simulationResults.results[0].concentrations;
18+
const finalConcentrations = getCo2RichConcentrations(simulationResults.results[0]?.phases);
1919
const keys = Object.keys(finalConcentrations).filter(
2020
(key) => (inputConcentrations[key] ?? 0) >= 0.001 || (finalConcentrations[key] ?? 0) >= 0.001
2121
);
@@ -47,9 +47,10 @@ export const extractPlotData = (simulationResults: SimulationResults) => {
4747
};
4848

4949
export const convertSimulationToChartData = (simulation: SimulationResults, experimentName: string): ChartDataSet => {
50+
const concentrations = getCo2RichConcentrations(simulation.results[0]?.phases);
5051
return {
5152
label: `${simulation.input.models[0].modelId} - ${experimentName}`,
52-
data: Object.entries(simulation.results[0].concentrations)
53+
data: Object.entries(concentrations)
5354
.filter(([, y]) => y !== 0)
5455
.map(([x, y]) => ({ x, y })),
5556
};
@@ -91,7 +92,7 @@ export const convertSimulationQueriesResultToTabulatedData = (
9192
buildTabulatedRow(
9293
`${simulation.input.models[0].modelId || "Unknown"} - ${experimentName}`,
9394
simulation.input.concentrations,
94-
simulation.results[0].concentrations,
95+
getCo2RichConcentrations(simulation.results[0]?.phases),
9596
{ ...simulation.input.conditions, ...simulation.input.models[0].parameters }
9697
)
9798
);

‎frontend/src/pages/Compare.tsx‎

Lines changed: 3 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,7 @@ import { useQueries } from "@tanstack/react-query";
44
import { getResultForSimulation, ResultIsPending } from "@/api/api";
55
import { MainContainer } from "@/components/styles";
66
import { Typography, Table, CircularProgress, Banner } from "@equinor/eds-core-react";
7-
import { SimulationResults } from "@/dto/SimulationResults";
7+
import { SimulationResults, getCo2RichConcentrations } from "@/dto/SimulationResults";
88
import BarChart from "@/components/BarChart";
99
import { ChartDataSet } from "@/dto/ChartData";
1010

@@ -116,17 +116,14 @@ const Compare: React.FC = () => {
116116
const simulationResults = queries.map((q) => q.data as SimulationResults);
117117

118118
const comparisons: SimulationComparison[] = simulationResults.map((result, index) => {
119-
// Find the last result that has concentrations
120-
const finalOutput = [...result.results]
121-
.reverse()
122-
.find((r) => r.concentrations && Object.keys(r.concentrations).length > 0);
119+
const finalResult = [...result.results].reverse().find((r) => r.phases.length > 0);
123120
const firstModel = result.input.models[0];
124121

125122
return {
126123
id: simulationIds[index],
127124
modelName: firstModel?.modelId || "Unknown",
128125
inputConcentrations: result.input.concentrations || {},
129-
outputConcentrations: finalOutput?.concentrations || {},
126+
outputConcentrations: getCo2RichConcentrations(finalResult?.phases),
130127
};
131128
});
132129

‎frontend/tests/components/LabResultPlot.test.tsx‎

Lines changed: 12 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -37,11 +37,21 @@ describe("LabResultsPlot Component", () => {
3737
"Experiment Gondor": [
3838
{
3939
input: { concentrations: { CO2: 0.5, H2O: 0.3 }, models: [{ parameters: {}, modelId: "Narnia" }] },
40-
results: [{ concentrations: { H2CO3: 0.3, N2: 0.9 }, panels: [] }],
40+
results: [
41+
{
42+
phases: [{ kind: "co2-rich", fraction: 1.0, concentrations: { H2CO3: 0.3, N2: 0.9 } }],
43+
panels: [],
44+
},
45+
],
4146
},
4247
{
4348
input: { concentrations: { CO2: 0.5, H2O: 0.3 }, models: [{ parameters: {}, modelId: "Mordor" }] },
44-
results: [{ concentrations: { CO: 0.3, NO2: 0.9 }, panels: [] }],
49+
results: [
50+
{
51+
phases: [{ kind: "co2-rich", fraction: 1.0, concentrations: { CO: 0.3, NO2: 0.9 } }],
52+
panels: [],
53+
},
54+
],
4555
},
4656
],
4757
};

0 commit comments

Comments
 (0)