Update dependencies and improve Python path handling
Updated several frontend dependencies including MUI packages and added new ones like `@mui/x-charts`. Adjusted the Python path setup in the CI configuration to correctly point to the `aaredb` backend, ensuring accurate module resolution.
This commit is contained in:
GotthardG
@@ -4,7 +4,10 @@ import {
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} from '@mui/material';
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import ExpandMoreIcon from '@mui/icons-material/ExpandMore';
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import './SampleImage.css';
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import { DataGridPremium, GridColDef } from "@mui/x-data-grid-premium";
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import { DataGridPremium, GridColDef, GridValueGetterParams } from "@mui/x-data-grid-premium";
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import { LineChart } from '@mui/x-charts/LineChart';
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import { SamplesService } from "../../openapi";
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interface RunDetailsProps {
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@@ -15,6 +18,10 @@ interface RunDetailsProps {
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onHeightChange?: (height: number) => void;
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}
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interface CCPoint {
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resolution: number;
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value: number;
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}
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interface ExperimentParameters {
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run_number: number;
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@@ -26,6 +33,7 @@ interface ExperimentParameters {
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interface ProcessingResults {
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id: number;
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pipeline: string;
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resolution: number;
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unit_cell: string;
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@@ -33,8 +41,8 @@ interface ProcessingResults {
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rmerge: number;
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rmeas: number;
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isig: number;
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cc: number;
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cchalf: number;
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cc: CCPoint[];
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cchalf: CCPoint[];
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completeness: number;
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multiplicity: number;
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nobs: number;
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@@ -43,6 +51,7 @@ interface ProcessingResults {
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comments?: string | null;
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}
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const RunDetails: React.FC<RunDetailsProps> = ({ run, onHeightChange, basePath, runId, sample_id }) => {
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const containerRef = useRef<HTMLDivElement | null>(null);
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const [currentHeight, setCurrentHeight] = useState<number>(0);
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@@ -71,8 +80,8 @@ const RunDetails: React.FC<RunDetailsProps> = ({ run, onHeightChange, basePath,
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rmerge: res.result?.rmerge ?? 0,
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rmeas: res.result?.rmeas ?? 0,
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isig: res.result?.isig ?? 0,
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cc: res.result?.cc ?? 0,
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cchalf: res.result?.cchalf ?? 0,
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cc: res.result?.cc || [],
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cchalf: res.result?.cchalf || [],
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completeness: res.result?.completeness ?? 0,
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multiplicity: res.result?.multiplicity ?? 0,
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nobs: res.result?.nobs ?? 0,
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@@ -88,22 +97,38 @@ const RunDetails: React.FC<RunDetailsProps> = ({ run, onHeightChange, basePath,
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};
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const resultColumns: GridColDef[] = [
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{field: 'pipeline', headerName: 'Pipeline', flex: 1},
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{field: 'resolution', headerName: 'Resolution (Å)', flex: 1},
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{field: 'unit_cell', headerName: 'Unit Cell (Å)', flex: 1.5},
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{field: 'spacegroup', headerName: 'Spacegroup', flex: 1},
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{field: 'rmerge', headerName: 'Rmerge', flex: 1},
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{field: 'rmeas', headerName: 'Rmeas', flex: 1},
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{field: 'isig', headerName: 'I/sig(I)', flex: 1},
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{field: 'cc', headerName: 'CC', flex: 1},
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{field: 'cchalf', headerName: 'CC(1/2)', flex: 1},
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{field: 'completeness', headerName: 'Completeness (%)', flex: 1},
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{field: 'multiplicity', headerName: 'Multiplicity', flex: 1},
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{field: 'nobs', headerName: 'N obs.', flex: 1},
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{field: 'total_refl', headerName: 'Total Reflections', flex: 1},
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{field: 'unique_refl', headerName: 'Unique Reflections', flex: 1},
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{field: 'comments', headerName: 'Comments', flex: 2},
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const resultColumns: GridColDef<ProcessingResults>[] = [
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{ field: 'pipeline', headerName: 'Pipeline', flex: 1 },
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{ field: 'resolution', headerName: 'Resolution (Å)', flex: 1 },
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{ field: 'unit_cell', headerName: 'Unit Cell (Å)', flex: 1.5 },
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{ field: 'spacegroup', headerName: 'Spacegroup', flex: 1 },
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{ field: 'rmerge', headerName: 'Rmerge', flex: 1 },
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{ field: 'rmeas', headerName: 'Rmeas', flex: 1 },
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{ field: 'isig', headerName: 'I/sig(I)', flex: 1 },
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{
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field: 'cc',
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headerName: 'CC',
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flex: 1,
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valueGetter: (params: GridValueGetterParams<ProcessingResults, string>) =>
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Array.isArray(params.row?.cc)
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? params.row.cc.map((point: CCPoint) => `${point.value.toFixed(2)}@${point.resolution.toFixed(2)}`).join(', ')
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: '',
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},
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{
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field: 'cchalf',
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headerName: 'CC(1/2)',
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flex: 1,
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valueGetter: (params: GridValueGetterParams<ProcessingResults, string>) =>
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Array.isArray(params.row?.cchalf)
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? params.row.cchalf.map((point: CCPoint) => `${point.value.toFixed(2)}@${point.resolution.toFixed(2)}`).join(', ')
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: '',
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},
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{ field: 'completeness', headerName: 'Completeness (%)', flex: 1 },
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{ field: 'multiplicity', headerName: 'Multiplicity', flex: 1 },
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{ field: 'nobs', headerName: 'N obs.', flex: 1 },
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{ field: 'total_refl', headerName: 'Total Reflections', flex: 1 },
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{ field: 'unique_refl', headerName: 'Unique Reflections', flex: 1 },
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{ field: 'comments', headerName: 'Comments', flex: 2 },
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];
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const updateHeight = () => {
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@@ -260,12 +285,12 @@ const RunDetails: React.FC<RunDetailsProps> = ({ run, onHeightChange, basePath,
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<AccordionDetails style={{width: '100%', overflowX: 'auto'}}>
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{processingResult ? (
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<div style={{width: '100%'}}>
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<DataGridPremium
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rows={processingResult.map((res, idx) => ({id: idx, ...res}))}
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<DataGridPremium<ProcessingResults>
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rows={processingResult.map((res, idx) => ({ id: idx, ...res }))}
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columns={resultColumns}
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autoHeight
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hideFooter
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columnVisibilityModel={{id: false}}
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columnVisibilityModel={{ id: false }}
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disableColumnResize={false}
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/>
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</div>
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@@ -276,6 +301,38 @@ const RunDetails: React.FC<RunDetailsProps> = ({ run, onHeightChange, basePath,
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</Accordion>
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</div>
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{processingResult && processingResult.length > 0 && (
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<div style={{width: 400, marginTop: '16px' }}>
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<Typography variant="h6" gutterBottom>CC and CC(1/2) vs Resolution</Typography>
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<LineChart
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xAxis={[
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{
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data: processingResult[0].cc
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.map((point) => point.resolution) // Grab the resolution values
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.reverse(), // Reverse the data for resolution
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label: 'Resolution (Å)',
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reverse: true, // This ensures the visual flip on the chart, low-res to right and high-res to left
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},
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]}
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series={[
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{
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data: processingResult[0].cc
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.map((point) => point.value)
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.reverse(), // Reverse the CC values to match the reversed resolution
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label: 'CC',
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},
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{
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data: processingResult[0].cchalf
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.map((point) => point.value)
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.reverse(), // Reverse the CC(1/2) values to match the reversed resolution
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label: 'CC(1/2)',
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},
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]}
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height={300}
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/>
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</div>
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)}
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{/* Modal for Zoomed Image */}
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<Modal open={modalOpen} onClose={closeModal}>
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<Box
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