matterviz 0.3.5 → 0.3.6
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/.vscode/launch.json +13 -0
- package/.vscodeignore +7 -0
- package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
- package/dist/assets/browser-DdDecX_W.js +1 -0
- package/dist/assets/export-qgn-H9y6.js +2 -0
- package/dist/assets/main-DiKYzti2.css +1 -0
- package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
- package/dist/extension.js +31293 -0
- package/dist/src/lib/FilePicker.svelte +360 -0
- package/dist/src/lib/MillerIndexInput.svelte +66 -0
- package/dist/src/lib/api/mp.ts +26 -0
- package/dist/src/lib/api/optimade.ts +204 -0
- package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
- package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
- package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
- package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
- package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
- package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
- package/dist/src/lib/brillouin/compute.ts +529 -0
- package/dist/src/lib/brillouin/index.ts +8 -0
- package/dist/src/lib/brillouin/types.ts +51 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
- package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
- package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
- package/dist/src/lib/chempot-diagram/color.ts +42 -0
- package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
- package/dist/src/lib/chempot-diagram/index.ts +6 -0
- package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
- package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
- package/dist/src/lib/chempot-diagram/types.ts +130 -0
- package/dist/src/lib/colors/index.ts +249 -0
- package/dist/src/lib/composition/BarChart.svelte +297 -0
- package/dist/src/lib/composition/BubbleChart.svelte +218 -0
- package/dist/src/lib/composition/Composition.svelte +165 -0
- package/dist/src/lib/composition/Formula.svelte +268 -0
- package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
- package/dist/src/lib/composition/PieChart.svelte +323 -0
- package/dist/src/lib/composition/format.ts +155 -0
- package/dist/src/lib/composition/index.ts +37 -0
- package/dist/src/lib/composition/parse.ts +605 -0
- package/dist/src/lib/constants.ts +134 -0
- package/dist/src/lib/controls.ts +42 -0
- package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
- package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
- package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
- package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
- package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
- package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
- package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
- package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
- package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
- package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
- package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
- package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
- package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
- package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
- package/dist/src/lib/convex-hull/helpers.ts +932 -0
- package/dist/src/lib/convex-hull/index.ts +202 -0
- package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
- package/dist/src/lib/convex-hull/types.ts +267 -0
- package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
- package/dist/src/lib/coordination/calc-coordination.ts +93 -0
- package/dist/src/lib/coordination/index.ts +9 -0
- package/dist/src/lib/effects.svelte.ts +48 -0
- package/dist/src/lib/element/BohrAtom.svelte +147 -0
- package/dist/src/lib/element/ElementHeading.svelte +26 -0
- package/dist/src/lib/element/ElementPhoto.svelte +57 -0
- package/dist/src/lib/element/ElementStats.svelte +80 -0
- package/dist/src/lib/element/ElementTile.svelte +484 -0
- package/dist/src/lib/element/data.json.gz.d.ts +4 -0
- package/dist/src/lib/element/data.ts +14 -0
- package/dist/src/lib/element/index.ts +8 -0
- package/dist/src/lib/element/types.ts +62 -0
- package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
- package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
- package/dist/src/lib/feedback/index.ts +4 -0
- package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
- package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
- package/dist/src/lib/fermi-surface/compute.ts +728 -0
- package/dist/src/lib/fermi-surface/constants.ts +32 -0
- package/dist/src/lib/fermi-surface/export.ts +64 -0
- package/dist/src/lib/fermi-surface/index.ts +14 -0
- package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
- package/dist/src/lib/fermi-surface/parse.ts +574 -0
- package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
- package/dist/src/lib/fermi-surface/types.ts +159 -0
- package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
- package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
- package/dist/src/lib/heatmap-matrix/index.ts +167 -0
- package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
- package/dist/src/lib/icons.ts +650 -0
- package/dist/src/lib/index.ts +61 -0
- package/dist/src/lib/io/decompress.ts +92 -0
- package/dist/src/lib/io/export.ts +385 -0
- package/dist/src/lib/io/fetch.ts +46 -0
- package/dist/src/lib/io/file-drop.ts +51 -0
- package/dist/src/lib/io/index.ts +7 -0
- package/dist/src/lib/io/is-binary.ts +24 -0
- package/dist/src/lib/io/types.ts +8 -0
- package/dist/src/lib/io/url-drop.ts +141 -0
- package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
- package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
- package/dist/src/lib/isosurface/index.ts +7 -0
- package/dist/src/lib/isosurface/parse.ts +656 -0
- package/dist/src/lib/isosurface/slice.ts +175 -0
- package/dist/src/lib/isosurface/types.ts +309 -0
- package/dist/src/lib/labels.ts +320 -0
- package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
- package/dist/src/lib/layout/InfoCard.svelte +120 -0
- package/dist/src/lib/layout/InfoTag.svelte +185 -0
- package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
- package/dist/src/lib/layout/SettingsSection.svelte +148 -0
- package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
- package/dist/src/lib/layout/fullscreen.ts +65 -0
- package/dist/src/lib/layout/index.ts +11 -0
- package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
- package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
- package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
- package/dist/src/lib/layout/json-tree/index.ts +3 -0
- package/dist/src/lib/layout/json-tree/types.ts +126 -0
- package/dist/src/lib/layout/json-tree/utils.ts +682 -0
- package/dist/src/lib/marching-cubes.ts +614 -0
- package/dist/src/lib/math.ts +1081 -0
- package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
- package/dist/src/lib/overlays/CopyButton.svelte +45 -0
- package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
- package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
- package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
- package/dist/src/lib/overlays/index.ts +3 -0
- package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
- package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
- package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
- package/dist/src/lib/periodic-table/index.ts +12 -0
- package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
- package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
- package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
- package/dist/src/lib/phase-diagram/colors.ts +58 -0
- package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
- package/dist/src/lib/phase-diagram/index.ts +13 -0
- package/dist/src/lib/phase-diagram/parse.ts +348 -0
- package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
- package/dist/src/lib/phase-diagram/types.ts +144 -0
- package/dist/src/lib/phase-diagram/utils.ts +775 -0
- package/dist/src/lib/plot/AxisLabel.svelte +51 -0
- package/dist/src/lib/plot/BarPlot.svelte +2113 -0
- package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
- package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
- package/dist/src/lib/plot/ColorBar.svelte +721 -0
- package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
- package/dist/src/lib/plot/ElementScatter.svelte +63 -0
- package/dist/src/lib/plot/FillArea.svelte +223 -0
- package/dist/src/lib/plot/Histogram.svelte +1558 -0
- package/dist/src/lib/plot/HistogramControls.svelte +212 -0
- package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
- package/dist/src/lib/plot/Line.svelte +84 -0
- package/dist/src/lib/plot/PlotAxis.svelte +169 -0
- package/dist/src/lib/plot/PlotControls.svelte +537 -0
- package/dist/src/lib/plot/PlotLegend.svelte +569 -0
- package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
- package/dist/src/lib/plot/PortalSelect.svelte +253 -0
- package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
- package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
- package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
- package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
- package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
- package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
- package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
- package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
- package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
- package/dist/src/lib/plot/Surface3D.svelte +197 -0
- package/dist/src/lib/plot/ZeroLines.svelte +97 -0
- package/dist/src/lib/plot/ZoomRect.svelte +23 -0
- package/dist/src/lib/plot/adaptive-density.ts +316 -0
- package/dist/src/lib/plot/auto-place.ts +184 -0
- package/dist/src/lib/plot/axis-utils.ts +122 -0
- package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
- package/dist/src/lib/plot/data-cleaning.ts +1069 -0
- package/dist/src/lib/plot/data-transform.ts +69 -0
- package/dist/src/lib/plot/defaults.ts +9 -0
- package/dist/src/lib/plot/fill-utils.ts +494 -0
- package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
- package/dist/src/lib/plot/index.ts +53 -0
- package/dist/src/lib/plot/interactions.ts +119 -0
- package/dist/src/lib/plot/layout.ts +425 -0
- package/dist/src/lib/plot/reference-line.ts +426 -0
- package/dist/src/lib/plot/scales.ts +654 -0
- package/dist/src/lib/plot/svg.ts +23 -0
- package/dist/src/lib/plot/types.ts +1144 -0
- package/dist/src/lib/plot/utils/label-placement.ts +541 -0
- package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
- package/dist/src/lib/plot/utils.ts +11 -0
- package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
- package/dist/src/lib/rdf/calc-rdf.ts +167 -0
- package/dist/src/lib/rdf/index.ts +27 -0
- package/dist/src/lib/sanitize.ts +126 -0
- package/dist/src/lib/settings.ts +1479 -0
- package/dist/src/lib/spectral/Bands.svelte +1040 -0
- package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
- package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
- package/dist/src/lib/spectral/Dos.svelte +697 -0
- package/dist/src/lib/spectral/helpers.ts +1381 -0
- package/dist/src/lib/spectral/index.ts +8 -0
- package/dist/src/lib/spectral/types.ts +112 -0
- package/dist/src/lib/state.svelte.ts +64 -0
- package/dist/src/lib/structure/Arrow.svelte +72 -0
- package/dist/src/lib/structure/AtomLegend.svelte +815 -0
- package/dist/src/lib/structure/Bond.svelte +140 -0
- package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
- package/dist/src/lib/structure/CellSelect.svelte +349 -0
- package/dist/src/lib/structure/Cylinder.svelte +45 -0
- package/dist/src/lib/structure/Lattice.svelte +196 -0
- package/dist/src/lib/structure/Structure.svelte +2248 -0
- package/dist/src/lib/structure/StructureControls.svelte +1273 -0
- package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
- package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
- package/dist/src/lib/structure/StructureScene.svelte +2255 -0
- package/dist/src/lib/structure/atom-properties.ts +316 -0
- package/dist/src/lib/structure/bond-order-perception.ts +447 -0
- package/dist/src/lib/structure/bonding.ts +944 -0
- package/dist/src/lib/structure/export.ts +861 -0
- package/dist/src/lib/structure/index.ts +291 -0
- package/dist/src/lib/structure/label-placement.ts +130 -0
- package/dist/src/lib/structure/measure.ts +45 -0
- package/dist/src/lib/structure/parse.ts +1705 -0
- package/dist/src/lib/structure/partial-occupancy.ts +183 -0
- package/dist/src/lib/structure/pbc.ts +164 -0
- package/dist/src/lib/structure/supercell.ts +226 -0
- package/dist/src/lib/structure/validation.ts +11 -0
- package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
- package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
- package/dist/src/lib/symmetry/cell-transform.ts +118 -0
- package/dist/src/lib/symmetry/index.ts +348 -0
- package/dist/src/lib/symmetry/spacegroups.ts +404 -0
- package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
- package/dist/src/lib/table/ToggleMenu.svelte +385 -0
- package/dist/src/lib/table/index.ts +139 -0
- package/dist/src/lib/theme/ThemeControl.svelte +53 -0
- package/dist/src/lib/theme/index.ts +107 -0
- package/dist/src/lib/theme/themes.mjs +297 -0
- package/dist/src/lib/time.ts +71 -0
- package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
- package/dist/src/lib/tooltip/index.ts +2 -0
- package/dist/src/lib/tooltip/types.ts +13 -0
- package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
- package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
- package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
- package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
- package/dist/src/lib/trajectory/constants.ts +7 -0
- package/dist/src/lib/trajectory/extract.ts +196 -0
- package/dist/src/lib/trajectory/format-detect.ts +96 -0
- package/dist/src/lib/trajectory/frame-reader.ts +456 -0
- package/dist/src/lib/trajectory/helpers.ts +217 -0
- package/dist/src/lib/trajectory/index.ts +218 -0
- package/dist/src/lib/trajectory/parse/ase.ts +109 -0
- package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
- package/dist/src/lib/trajectory/parse/index.ts +411 -0
- package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
- package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
- package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
- package/dist/src/lib/trajectory/plotting.ts +599 -0
- package/dist/src/lib/trajectory/types.ts +13 -0
- package/dist/src/lib/utils.ts +56 -0
- package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
- package/dist/src/lib/xrd/broadening.ts +130 -0
- package/dist/src/lib/xrd/calc-xrd.ts +397 -0
- package/dist/src/lib/xrd/index.ts +38 -0
- package/dist/src/lib/xrd/parse.ts +858 -0
- package/dist/webview.js +29421 -0
- package/icon.png +0 -0
- package/license +1 -1
- package/matterviz-0.3.2.vsix +0 -0
- package/matterviz-0.3.4.vsix +0 -0
- package/matterviz-0.3.5.vsix +0 -0
- package/package.json +1460 -215
- package/readme.md +171 -98
- package/scripts/sync-config.ts +101 -0
- package/src/declarations.d.ts +2 -0
- package/src/extension.ts +972 -0
- package/src/node-io.ts +65 -0
- package/src/types.ts +17 -0
- package/src/webview/JsonBrowser.svelte +1079 -0
- package/src/webview/PlotPanel.svelte +346 -0
- package/src/webview/detect.ts +444 -0
- package/src/webview/main.ts +764 -0
- package/src/webview/plot-utils.ts +250 -0
- package/test-fixtures/all-viz-types.json.gz +0 -0
- package/test-fixtures/plot-demo-data.json.gz +0 -0
- package/tests/detect.test.ts +604 -0
- package/tests/extension.test.ts +2041 -0
- package/tests/node-io.test.ts +39 -0
- package/tests/plot-utils.test.ts +302 -0
- package/tests/vite-plugin-json-gz.test.ts +114 -0
- package/tests/vscode-mock.ts +18 -0
- package/tests/webview.test.ts +231 -0
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- package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +0 -13
- package/dist/brillouin/BrillouinZoneScene.svelte +0 -476
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +0 -48
- package/dist/brillouin/BrillouinZoneTooltip.svelte +0 -92
- package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +0 -8
- package/dist/brillouin/compute.d.ts +0 -17
- package/dist/brillouin/compute.js +0 -426
- package/dist/brillouin/index.d.ts +0 -8
- package/dist/brillouin/index.js +0 -8
- package/dist/brillouin/types.d.ts +0 -48
- package/dist/brillouin/types.js +0 -1
- package/dist/chempot-diagram/ChemPotDiagram.svelte +0 -327
- package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +0 -13
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +0 -847
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- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +0 -3194
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- package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +0 -7
- package/dist/chempot-diagram/async-compute.svelte.d.ts +0 -3
- package/dist/chempot-diagram/async-compute.svelte.js +0 -78
- package/dist/chempot-diagram/chempot-worker.d.ts +0 -1
- package/dist/chempot-diagram/chempot-worker.js +0 -11
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- package/dist/structure/Structure.svelte.d.ts +0 -87
- package/dist/structure/StructureControls.svelte +0 -1298
- package/dist/structure/StructureControls.svelte.d.ts +0 -31
- package/dist/structure/StructureExportPane.svelte +0 -251
- package/dist/structure/StructureExportPane.svelte.d.ts +0 -17
- package/dist/structure/StructureInfoPane.svelte +0 -735
- package/dist/structure/StructureInfoPane.svelte.d.ts +0 -19
- package/dist/structure/StructureScene.svelte +0 -1905
- package/dist/structure/StructureScene.svelte.d.ts +0 -108
- package/dist/structure/atom-properties.d.ts +0 -37
- package/dist/structure/atom-properties.js +0 -200
- package/dist/structure/bond-order-perception.d.ts +0 -13
- package/dist/structure/bond-order-perception.js +0 -367
- package/dist/structure/bonding.d.ts +0 -42
- package/dist/structure/bonding.js +0 -525
- package/dist/structure/export.d.ts +0 -20
- package/dist/structure/export.js +0 -727
- package/dist/structure/index.d.ts +0 -125
- package/dist/structure/index.js +0 -171
- package/dist/structure/label-placement.d.ts +0 -14
- package/dist/structure/label-placement.js +0 -72
- package/dist/structure/measure.d.ts +0 -6
- package/dist/structure/measure.js +0 -29
- package/dist/structure/parse.d.ts +0 -66
- package/dist/structure/parse.js +0 -1363
- package/dist/structure/partial-occupancy.d.ts +0 -25
- package/dist/structure/partial-occupancy.js +0 -99
- package/dist/structure/pbc.d.ts +0 -9
- package/dist/structure/pbc.js +0 -123
- package/dist/structure/supercell.d.ts +0 -8
- package/dist/structure/supercell.js +0 -170
- package/dist/structure/validation.d.ts +0 -2
- package/dist/structure/validation.js +0 -10
- package/dist/symmetry/SymmetryStats.svelte +0 -226
- package/dist/symmetry/SymmetryStats.svelte.d.ts +0 -21
- package/dist/symmetry/WyckoffTable.svelte +0 -113
- package/dist/symmetry/WyckoffTable.svelte.d.ts +0 -11
- package/dist/symmetry/cell-transform.d.ts +0 -12
- package/dist/symmetry/cell-transform.js +0 -91
- package/dist/symmetry/index.d.ts +0 -43
- package/dist/symmetry/index.js +0 -229
- package/dist/symmetry/spacegroups.d.ts +0 -9
- package/dist/symmetry/spacegroups.js +0 -394
- package/dist/table/HeatmapTable.svelte +0 -1854
- package/dist/table/HeatmapTable.svelte.d.ts +0 -49
- package/dist/table/ToggleMenu.svelte +0 -376
- package/dist/table/ToggleMenu.svelte.d.ts +0 -11
- package/dist/table/index.d.ts +0 -74
- package/dist/table/index.js +0 -38
- package/dist/theme/ThemeControl.svelte +0 -53
- package/dist/theme/ThemeControl.svelte.d.ts +0 -9
- package/dist/theme/index.d.ts +0 -29
- package/dist/theme/index.js +0 -79
- package/dist/theme/themes.mjs +0 -285
- package/dist/time.d.ts +0 -4
- package/dist/time.js +0 -70
- package/dist/tooltip/TooltipContent.svelte +0 -58
- package/dist/tooltip/TooltipContent.svelte.d.ts +0 -31
- package/dist/tooltip/index.d.ts +0 -2
- package/dist/tooltip/index.js +0 -2
- package/dist/tooltip/types.d.ts +0 -8
- package/dist/tooltip/types.js +0 -1
- package/dist/trajectory/Trajectory.svelte +0 -1517
- package/dist/trajectory/Trajectory.svelte.d.ts +0 -77
- package/dist/trajectory/TrajectoryError.svelte +0 -128
- package/dist/trajectory/TrajectoryError.svelte.d.ts +0 -13
- package/dist/trajectory/TrajectoryExportPane.svelte +0 -357
- package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +0 -17
- package/dist/trajectory/TrajectoryInfoPane.svelte +0 -313
- package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +0 -17
- package/dist/trajectory/constants.d.ts +0 -6
- package/dist/trajectory/constants.js +0 -7
- package/dist/trajectory/extract.d.ts +0 -5
- package/dist/trajectory/extract.js +0 -162
- package/dist/trajectory/format-detect.d.ts +0 -9
- package/dist/trajectory/format-detect.js +0 -76
- package/dist/trajectory/frame-reader.d.ts +0 -17
- package/dist/trajectory/frame-reader.js +0 -332
- package/dist/trajectory/helpers.d.ts +0 -14
- package/dist/trajectory/helpers.js +0 -172
- package/dist/trajectory/index.d.ts +0 -63
- package/dist/trajectory/index.js +0 -126
- package/dist/trajectory/parse/ase.d.ts +0 -2
- package/dist/trajectory/parse/ase.js +0 -73
- package/dist/trajectory/parse/hdf5.d.ts +0 -2
- package/dist/trajectory/parse/hdf5.js +0 -127
- package/dist/trajectory/parse/index.d.ts +0 -12
- package/dist/trajectory/parse/index.js +0 -299
- package/dist/trajectory/parse/lammps.d.ts +0 -5
- package/dist/trajectory/parse/lammps.js +0 -179
- package/dist/trajectory/parse/vasp.d.ts +0 -2
- package/dist/trajectory/parse/vasp.js +0 -68
- package/dist/trajectory/parse/xyz.d.ts +0 -2
- package/dist/trajectory/parse/xyz.js +0 -110
- package/dist/trajectory/plotting.d.ts +0 -28
- package/dist/trajectory/plotting.js +0 -423
- package/dist/trajectory/types.d.ts +0 -11
- package/dist/trajectory/types.js +0 -1
- package/dist/utils.d.ts +0 -5
- package/dist/utils.js +0 -36
- package/dist/xrd/XrdPlot.svelte +0 -615
- package/dist/xrd/XrdPlot.svelte.d.ts +0 -28
- package/dist/xrd/broadening.d.ts +0 -20
- package/dist/xrd/broadening.js +0 -97
- package/dist/xrd/calc-xrd.d.ts +0 -37
- package/dist/xrd/calc-xrd.js +0 -337
- package/dist/xrd/index.d.ts +0 -37
- package/dist/xrd/index.js +0 -4
- package/dist/xrd/parse.d.ts +0 -13
- package/dist/xrd/parse.js +0 -749
- /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
- /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
- /package/dist/{app.css → src/lib/app.css} +0 -0
- /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
- /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
- /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
- /package/dist/{element → src/lib/element}/data.json +0 -0
- /package/dist/{element → src/lib/element}/data.json.gz +0 -0
- /package/dist/{element → src/lib/element}/data.schema.json +0 -0
- /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
- /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
- /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
- /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
- /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
- /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
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<script lang="ts">
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import type { BrillouinZoneData } from '$lib/brillouin'
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import { AXIS_COLORS, NEG_AXIS_COLORS } from '$lib/colors'
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import type { Matrix4Tuple, Vec3 } from '$lib/math'
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import * as math from '$lib/math'
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import type { CameraProjection } from '$lib/settings'
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import { DEFAULTS } from '$lib/settings'
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import { Arrow, Cylinder } from '$lib/structure'
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import { T, useThrelte } from '@threlte/core'
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import * as extras from '@threlte/extras'
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import * as d3_sc from 'd3-scale-chromatic'
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import type { ComponentProps } from 'svelte'
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import { SvelteMap } from 'svelte/reactivity'
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import type { Camera, Scene } from 'three'
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import {
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BackSide,
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BufferAttribute,
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BufferGeometry,
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Color,
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DoubleSide,
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FrontSide,
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Matrix4,
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Plane,
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Vector3,
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} from 'three'
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import * as constants from './constants'
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import { IDENTITY_4x4, OH_SYMMETRY_MATRICES } from './symmetry'
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import type {
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ColorProperty,
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FermiHoverData,
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FermiSurfaceData,
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Isosurface,
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RepresentationMode,
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} from './types'
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// Threlte pointer event type for mesh interactions
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type ThreltePointerEvent = { point: Vector3; nativeEvent: PointerEvent }
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let {
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fermi_data = $bindable(),
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bz_data = $bindable(),
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camera_position = $bindable(),
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camera_projection = $bindable(`perspective`),
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// Fermi surface styling
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color_property = `band`,
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color_scale = `interpolateViridis`,
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representation = `solid`,
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surface_opacity = $bindable(0.8),
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selected_bands,
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// BZ styling
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show_bz = true,
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bz_color = `#888888`,
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bz_opacity = 0.1,
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bz_edge_color = `#333333`,
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bz_edge_width = 0.02,
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show_vectors = true,
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tile_bz = false,
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clip_position = 0,
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clip_flip = false,
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vector_scale = 1.0,
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// Camera controls
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rotation_damping = DEFAULTS.structure.rotation_damping,
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max_zoom = DEFAULTS.structure.max_zoom,
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min_zoom = DEFAULTS.structure.min_zoom,
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rotate_speed = DEFAULTS.structure.rotate_speed,
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zoom_speed = DEFAULTS.structure.zoom_speed,
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pan_speed = DEFAULTS.structure.pan_speed,
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zoom_to_cursor = DEFAULTS.structure.zoom_to_cursor,
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fov = DEFAULTS.structure.fov,
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initial_zoom = DEFAULTS.structure.initial_zoom,
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ambient_light = DEFAULTS.structure.ambient_light,
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directional_light = DEFAULTS.structure.directional_light,
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gizmo = DEFAULTS.structure.show_gizmo,
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auto_rotate = DEFAULTS.structure.auto_rotate,
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camera_is_moving = $bindable(false),
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scene = $bindable(),
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camera = $bindable(),
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hover_data = $bindable<FermiHoverData | null>(null),
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}: {
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fermi_data?: FermiSurfaceData
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bz_data?: BrillouinZoneData
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camera_position?: Vec3 | undefined
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camera_projection?: CameraProjection
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color_property?: ColorProperty
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color_scale?: string
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representation?: RepresentationMode
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surface_opacity?: number
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selected_bands?: number[]
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bz_color?: string
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bz_opacity?: number
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bz_edge_color?: string
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bz_edge_width?: number
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show_vectors?: boolean
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tile_bz?: boolean
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clip_enabled?: boolean
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clip_axis?: `x` | `y` | `z`
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clip_position?: number
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clip_flip?: boolean
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vector_scale?: number
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rotation_damping?: number
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max_zoom?: number
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min_zoom?: number
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rotate_speed?: number
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zoom_speed?: number
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pan_speed?: number
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zoom_to_cursor?: boolean
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fov?: number
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initial_zoom?: number
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ambient_light?: number
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directional_light?: number
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gizmo?: boolean | ComponentProps<typeof extras.Gizmo>
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auto_rotate?: number
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camera_is_moving?: boolean
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scene?: Scene
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camera?: Camera
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hover_data?: FermiHoverData | null
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} = $props()
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const threlte = useThrelte()
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// Compute scene size for clipping (also used for camera positioning later)
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function get_scene_size(): number {
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if (!fermi_data?.k_lattice) return 10
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const mags = fermi_data.k_lattice.map((vec) => Math.hypot(...vec))
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return mags.reduce((sum, mag) => sum + mag, 0) / 3
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}
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// Compute clipping plane based on axis and position
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// Plane equation: dot(normal, point) + constant >= 0 means point is visible
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const axis_idx = { x: 0, y: 1, z: 2 }[clip_axis]
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const normal_arr: Vec3 = [0, 0, 0]
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normal_arr[axis_idx] = clip_flip ? -1 : 1
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const scaled_position = clip_position * get_scene_size()
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// constant = -position for normal case (keep points >= position)
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// constant = +position for flipped case (keep points <= position)
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const constant = clip_flip ? scaled_position : -scaled_position
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return new Plane(new Vector3(...normal_arr), constant)
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})
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// Apply clipping plane to renderer
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$effect(() => {
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if (!threlte.renderer) return
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if (clip_plane) {
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threlte.renderer.clippingPlanes = [clip_plane]
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threlte.renderer.localClippingEnabled = true
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} else {
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threlte.renderer.clippingPlanes = []
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threlte.renderer.localClippingEnabled = false
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}
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})
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$effect(() => {
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scene = threlte.scene
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camera = threlte.camera.current
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if (threlte.renderer) {
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// Enable object sorting for proper depth ordering of transparent surfaces
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threlte.renderer.sortObjects = true
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Object.assign(threlte.renderer.domElement, { __renderer: threlte.renderer })
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}
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})
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extras.interactivity()
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// Get color interpolator from d3
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const get_interpolator = (name: string): (t: number) => string => {
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const fn = d3_sc[name as keyof typeof d3_sc]
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return typeof fn === `function` ? fn : d3_sc.interpolateViridis
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}
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// Filter surfaces based on selected bands
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let visible_surfaces = $derived(
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fermi_data?.isosurfaces.filter((surface) =>
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selected_bands === undefined || selected_bands.includes(surface.band_index)
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) ?? [],
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)
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// Compute average vertex distance from origin for each surface (used for render ordering)
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// Smaller distance = inner surface = render first (lower renderOrder)
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// Larger distance = outer surface = render last (higher renderOrder)
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function compute_surface_radius(surface: Isosurface): number {
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if (surface.vertices.length === 0) return 0
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let sum = 0
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for (const vertex of surface.vertices) {
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sum += Math.hypot(vertex[0], vertex[1], vertex[2])
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}
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return sum / surface.vertices.length
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}
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// Map from surface to its render order based on size (inner surfaces first)
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let surface_render_orders = $derived.by((): Map<Isosurface, number> => {
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const order_map = new SvelteMap<Isosurface, number>()
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if (visible_surfaces.length === 0) return order_map
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// Compute radius for each surface and sort by it
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const surfaces_with_radius = visible_surfaces.map((surface) => ({
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surface,
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radius: compute_surface_radius(surface),
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}))
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surfaces_with_radius.sort((a, b) => a.radius - b.radius)
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211
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+
// Assign render order: smaller radius (inner) = lower order = rendered first
|
|
212
|
+
for (let idx = 0; idx < surfaces_with_radius.length; idx++) {
|
|
213
|
+
order_map.set(surfaces_with_radius[idx].surface, idx)
|
|
214
|
+
}
|
|
215
|
+
return order_map
|
|
216
|
+
})
|
|
217
|
+
|
|
218
|
+
// Compute property range for color scaling
|
|
219
|
+
let property_range = $derived.by((): [number, number] => {
|
|
220
|
+
if (color_property !== `velocity` && color_property !== `custom`) {
|
|
221
|
+
return [0, 1]
|
|
222
|
+
}
|
|
223
|
+
let [min_val, max_val] = [Infinity, -Infinity]
|
|
224
|
+
for (const surface of visible_surfaces) {
|
|
225
|
+
if (!surface.properties) continue
|
|
226
|
+
for (const prop of surface.properties) {
|
|
227
|
+
if (prop < min_val) min_val = prop
|
|
228
|
+
if (prop > max_val) max_val = prop
|
|
229
|
+
}
|
|
230
|
+
}
|
|
231
|
+
if (min_val === Infinity) return [0, 1]
|
|
232
|
+
return [min_val, max_val]
|
|
233
|
+
})
|
|
234
|
+
|
|
235
|
+
// Get color for a surface/vertex
|
|
236
|
+
function get_surface_color(surface: Isosurface, vertex_idx?: number): string {
|
|
237
|
+
if (color_property === `band`) {
|
|
238
|
+
return constants.BAND_COLORS[surface.band_index % constants.BAND_COLORS.length]
|
|
239
|
+
}
|
|
240
|
+
if (
|
|
241
|
+
(color_property === `velocity` || color_property === `custom`) &&
|
|
242
|
+
surface.properties &&
|
|
243
|
+
vertex_idx !== undefined
|
|
244
|
+
) {
|
|
245
|
+
const prop = surface.properties[vertex_idx]
|
|
246
|
+
const [min_val, max_val] = property_range
|
|
247
|
+
const normalized = max_val > min_val
|
|
248
|
+
? (prop - min_val) / (max_val - min_val)
|
|
249
|
+
: 0.5
|
|
250
|
+
return get_interpolator(color_scale)(normalized)
|
|
251
|
+
}
|
|
252
|
+
// Spin coloring
|
|
253
|
+
if (color_property === `spin` && surface.spin) {
|
|
254
|
+
return surface.spin === `up` ? `#e41a1c` : `#377eb8`
|
|
255
|
+
}
|
|
256
|
+
return constants.BAND_COLORS[surface.band_index % constants.BAND_COLORS.length]
|
|
257
|
+
}
|
|
258
|
+
|
|
259
|
+
// Create geometry for an isosurface
|
|
260
|
+
function create_isosurface_geometry(
|
|
261
|
+
surface: Isosurface,
|
|
262
|
+
): { geometry: BufferGeometry; dispose: () => void } | null {
|
|
263
|
+
if (surface.vertices.length === 0 || surface.faces.length === 0) return null
|
|
264
|
+
|
|
265
|
+
const positions: number[] = []
|
|
266
|
+
const normals: number[] = []
|
|
267
|
+
const colors: number[] = []
|
|
268
|
+
|
|
269
|
+
const use_vertex_colors = color_property === `velocity` ||
|
|
270
|
+
color_property === `custom`
|
|
271
|
+
|
|
272
|
+
const n_vertices = surface.vertices.length
|
|
273
|
+
|
|
274
|
+
for (const face of surface.faces) {
|
|
275
|
+
if (face.length < 3) continue
|
|
276
|
+
|
|
277
|
+
// Fan triangulation: for polygon with N vertices, create N-2 triangles
|
|
278
|
+
// e.g. quad [0,1,2,3] becomes triangles [0,1,2] and [0,2,3]
|
|
279
|
+
for (let fan_idx = 1; fan_idx < face.length - 1; fan_idx++) {
|
|
280
|
+
const idx0 = face[0]
|
|
281
|
+
const idx1 = face[fan_idx]
|
|
282
|
+
const idx2 = face[fan_idx + 1]
|
|
283
|
+
|
|
284
|
+
// Validate face indices are within bounds (protects against malformed JSON files)
|
|
285
|
+
if (
|
|
286
|
+
idx0 < 0 || idx0 >= n_vertices ||
|
|
287
|
+
idx1 < 0 || idx1 >= n_vertices ||
|
|
288
|
+
idx2 < 0 || idx2 >= n_vertices
|
|
289
|
+
) {
|
|
290
|
+
continue
|
|
291
|
+
}
|
|
292
|
+
|
|
293
|
+
const v0 = surface.vertices[idx0]
|
|
294
|
+
const v1 = surface.vertices[idx1]
|
|
295
|
+
const v2 = surface.vertices[idx2]
|
|
296
|
+
|
|
297
|
+
positions.push(...v0, ...v1, ...v2)
|
|
298
|
+
|
|
299
|
+
// Use per-vertex normals if available, otherwise compute face normal
|
|
300
|
+
if (surface.normals && surface.normals.length > 0) {
|
|
301
|
+
const n0 = surface.normals[idx0] ?? [0, 0, 1]
|
|
302
|
+
const n1 = surface.normals[idx1] ?? [0, 0, 1]
|
|
303
|
+
const n2 = surface.normals[idx2] ?? [0, 0, 1]
|
|
304
|
+
normals.push(...n0, ...n1, ...n2)
|
|
305
|
+
} else {
|
|
306
|
+
const e1: Vec3 = math.subtract(v1, v0)
|
|
307
|
+
const e2: Vec3 = math.subtract(v2, v0)
|
|
308
|
+
const normal = math.cross_3d(e1, e2)
|
|
309
|
+
const len = Math.hypot(...normal)
|
|
310
|
+
const unit_normal = len > 1e-10 ? normal.map((coord) => coord / len) : [0, 0, 1]
|
|
311
|
+
normals.push(...unit_normal, ...unit_normal, ...unit_normal)
|
|
312
|
+
}
|
|
313
|
+
|
|
314
|
+
// Per-vertex colors for this triangle
|
|
315
|
+
if (use_vertex_colors) {
|
|
316
|
+
for (const vert_idx of [idx0, idx1, idx2]) {
|
|
317
|
+
const color_str = get_surface_color(surface, vert_idx)
|
|
318
|
+
const color = new Color(color_str)
|
|
319
|
+
colors.push(color.r, color.g, color.b)
|
|
320
|
+
}
|
|
321
|
+
}
|
|
322
|
+
}
|
|
323
|
+
}
|
|
324
|
+
|
|
325
|
+
const geometry = new BufferGeometry()
|
|
326
|
+
geometry.setAttribute(
|
|
327
|
+
`position`,
|
|
328
|
+
new BufferAttribute(new Float32Array(positions), 3),
|
|
329
|
+
)
|
|
330
|
+
geometry.setAttribute(`normal`, new BufferAttribute(new Float32Array(normals), 3))
|
|
331
|
+
|
|
332
|
+
if (use_vertex_colors) {
|
|
333
|
+
geometry.setAttribute(`color`, new BufferAttribute(new Float32Array(colors), 3))
|
|
334
|
+
}
|
|
335
|
+
|
|
336
|
+
geometry.computeBoundingSphere()
|
|
337
|
+
|
|
338
|
+
return { geometry, dispose: () => geometry.dispose() }
|
|
339
|
+
}
|
|
340
|
+
|
|
341
|
+
// Memoized geometry cache - pre-compute geometries to avoid recomputation on every render
|
|
342
|
+
type GeometryData = { geometry: BufferGeometry; dispose: () => void }
|
|
343
|
+
let geometry_cache = $derived.by((): Map<string, GeometryData | null> => {
|
|
344
|
+
const cache = new SvelteMap<string, GeometryData | null>()
|
|
345
|
+
for (let idx = 0; idx < visible_surfaces.length; idx++) {
|
|
346
|
+
const surface = visible_surfaces[idx]
|
|
347
|
+
const key = `${surface.band_index}-${surface.spin}-${idx}`
|
|
348
|
+
cache.set(key, create_isosurface_geometry(surface))
|
|
349
|
+
}
|
|
350
|
+
return cache
|
|
351
|
+
})
|
|
352
|
+
|
|
353
|
+
// Cleanup geometries when cache changes
|
|
354
|
+
$effect(() => {
|
|
355
|
+
const current_cache = geometry_cache
|
|
356
|
+
return () => {
|
|
357
|
+
for (const geo_data of current_cache.values()) {
|
|
358
|
+
geo_data?.dispose()
|
|
359
|
+
}
|
|
360
|
+
}
|
|
361
|
+
})
|
|
362
|
+
|
|
363
|
+
// Count total triangles and auto-disable tiling for very large surfaces
|
|
364
|
+
let total_triangles = $derived(
|
|
365
|
+
visible_surfaces.reduce((sum, surface) => sum + surface.faces.length, 0),
|
|
366
|
+
)
|
|
367
|
+
let effective_tile_bz = $derived(
|
|
368
|
+
tile_bz && total_triangles < constants.MAX_TRIANGLES_FOR_TILING,
|
|
369
|
+
)
|
|
370
|
+
|
|
371
|
+
// Warn user when tiling is auto-disabled
|
|
372
|
+
$effect(() => {
|
|
373
|
+
if (tile_bz && !effective_tile_bz && total_triangles > 0) {
|
|
374
|
+
console.warn(
|
|
375
|
+
`Fermi surface has ${total_triangles} triangles, auto-disabled BZ tiling for performance`,
|
|
376
|
+
)
|
|
377
|
+
}
|
|
378
|
+
})
|
|
379
|
+
|
|
380
|
+
// Compute rotation target from surfaces or BZ
|
|
381
|
+
const rotation_target = $derived.by((): Vec3 => {
|
|
382
|
+
if (bz_data?.vertices && bz_data.vertices.length > 0) {
|
|
383
|
+
const sum = bz_data.vertices.reduce(
|
|
384
|
+
(acc, vert) => math.add(acc, vert),
|
|
385
|
+
[0, 0, 0] as Vec3,
|
|
386
|
+
)
|
|
387
|
+
return math.scale(sum, 1 / bz_data.vertices.length)
|
|
388
|
+
}
|
|
389
|
+
return [0, 0, 0]
|
|
390
|
+
})
|
|
391
|
+
|
|
392
|
+
// Scene size for camera positioning (uses helper function defined earlier)
|
|
393
|
+
const scene_size = $derived(get_scene_size())
|
|
394
|
+
|
|
395
|
+
const computed_camera_position = $derived.by(
|
|
396
|
+
() =>
|
|
397
|
+
camera_position || ([10, 3, 8].map((coord) =>
|
|
398
|
+
coord * Math.max(1, scene_size)
|
|
399
|
+
) as Vec3),
|
|
400
|
+
)
|
|
401
|
+
|
|
402
|
+
const gizmo_props = $derived({
|
|
403
|
+
background: { enabled: false },
|
|
404
|
+
className: `responsive-gizmo`,
|
|
405
|
+
...Object.fromEntries(
|
|
406
|
+
[...AXIS_COLORS, ...NEG_AXIS_COLORS].map(([axis, color, hover]) => [
|
|
407
|
+
axis,
|
|
408
|
+
{
|
|
409
|
+
color,
|
|
410
|
+
labelColor: `#111`,
|
|
411
|
+
opacity: axis.startsWith(`n`) ? 0.9 : 0.8,
|
|
412
|
+
hover: {
|
|
413
|
+
color: hover,
|
|
414
|
+
labelColor: `#222`,
|
|
415
|
+
opacity: axis.startsWith(`n`) ? 1 : 0.9,
|
|
416
|
+
},
|
|
417
|
+
},
|
|
418
|
+
]),
|
|
419
|
+
),
|
|
420
|
+
...(typeof gizmo === `object` ? gizmo : {}),
|
|
421
|
+
offset: { left: 5, bottom: 5 },
|
|
422
|
+
})
|
|
423
|
+
|
|
424
|
+
const is_ortho = $derived(camera_projection === `orthographic`)
|
|
425
|
+
const orbit_controls_props = $derived({
|
|
426
|
+
position: [0, 0, 0],
|
|
427
|
+
target: rotation_target,
|
|
428
|
+
enableRotate: rotate_speed > 0,
|
|
429
|
+
rotateSpeed: rotate_speed,
|
|
430
|
+
enableZoom: zoom_speed > 0,
|
|
431
|
+
zoomSpeed: is_ortho ? zoom_speed * 2 : zoom_speed,
|
|
432
|
+
zoomToCursor: zoom_to_cursor,
|
|
433
|
+
enablePan: pan_speed > 0,
|
|
434
|
+
panSpeed: pan_speed,
|
|
435
|
+
maxZoom: max_zoom,
|
|
436
|
+
minZoom: min_zoom,
|
|
437
|
+
autoRotate: Boolean(auto_rotate),
|
|
438
|
+
autoRotateSpeed: auto_rotate,
|
|
439
|
+
enableDamping: Boolean(rotation_damping),
|
|
440
|
+
dampingFactor: rotation_damping,
|
|
441
|
+
onstart: () => (camera_is_moving = true),
|
|
442
|
+
onend: () => (camera_is_moving = false),
|
|
443
|
+
})
|
|
444
|
+
|
|
445
|
+
const vector_colors = [`red`, `green`, `blue`]
|
|
446
|
+
const vector_labels = [`b₁`, `b₂`, `b₃`]
|
|
447
|
+
|
|
448
|
+
// Create BZ geometry
|
|
449
|
+
const bz_geometry = $derived.by(() => {
|
|
450
|
+
if (!bz_data || bz_data.faces.length === 0) return null
|
|
451
|
+
|
|
452
|
+
const positions: number[] = []
|
|
453
|
+
const normals: number[] = []
|
|
454
|
+
|
|
455
|
+
for (const face of bz_data.faces) {
|
|
456
|
+
if (face.length < 3) continue
|
|
457
|
+
|
|
458
|
+
for (let face_idx = 1; face_idx < face.length - 1; face_idx++) {
|
|
459
|
+
const indices = [face[0], face[face_idx], face[face_idx + 1]]
|
|
460
|
+
if (indices.some((idx) => idx < 0 || idx >= bz_data.vertices.length)) continue
|
|
461
|
+
const [v0, v1, v2] = indices.map((idx) => bz_data.vertices[idx])
|
|
462
|
+
positions.push(...v0, ...v1, ...v2)
|
|
463
|
+
|
|
464
|
+
const e1: Vec3 = math.subtract(v1, v0)
|
|
465
|
+
const e2: Vec3 = math.subtract(v2, v0)
|
|
466
|
+
const normal_vec = math.cross_3d(e1, e2)
|
|
467
|
+
const len = Math.hypot(...normal_vec)
|
|
468
|
+
const norm = len > 1e-10 ? normal_vec.map((coord) => coord / len) : [0, 0, 0]
|
|
469
|
+
normals.push(...norm, ...norm, ...norm)
|
|
470
|
+
}
|
|
471
|
+
}
|
|
472
|
+
|
|
473
|
+
const geometry = new BufferGeometry()
|
|
474
|
+
geometry.setAttribute(
|
|
475
|
+
`position`,
|
|
476
|
+
new BufferAttribute(new Float32Array(positions), 3),
|
|
477
|
+
)
|
|
478
|
+
geometry.setAttribute(`normal`, new BufferAttribute(new Float32Array(normals), 3))
|
|
479
|
+
geometry.computeBoundingSphere()
|
|
480
|
+
return geometry
|
|
481
|
+
})
|
|
482
|
+
|
|
483
|
+
$effect(() => {
|
|
484
|
+
const prev_geometry = bz_geometry
|
|
485
|
+
return () => prev_geometry?.dispose()
|
|
486
|
+
})
|
|
487
|
+
|
|
488
|
+
// Get material props for two-pass transparent rendering
|
|
489
|
+
// Pass 1 (back faces): renders interior/back of surfaces first
|
|
490
|
+
// Pass 2 (front faces): renders exterior/front of surfaces on top
|
|
491
|
+
// This avoids z-fighting while showing both sides correctly
|
|
492
|
+
const get_material_props = (
|
|
493
|
+
surface_color: string,
|
|
494
|
+
use_vertex_colors: boolean,
|
|
495
|
+
surface_idx: number,
|
|
496
|
+
pass: `front` | `back`,
|
|
497
|
+
) => {
|
|
498
|
+
const is_transparent = surface_opacity < 1
|
|
499
|
+
const base = {
|
|
500
|
+
transparent: is_transparent,
|
|
501
|
+
opacity: surface_opacity,
|
|
502
|
+
// Two-pass: back faces first (pass=back), front faces second (pass=front)
|
|
503
|
+
// For opaque: just use DoubleSide
|
|
504
|
+
side: is_transparent ? (pass === `back` ? BackSide : FrontSide) : DoubleSide,
|
|
505
|
+
depthWrite: true,
|
|
506
|
+
depthTest: true,
|
|
507
|
+
// Polygon offset helps separate overlapping geometry
|
|
508
|
+
polygonOffset: true,
|
|
509
|
+
polygonOffsetFactor: 1 + surface_idx * 0.5,
|
|
510
|
+
polygonOffsetUnits: 1 + surface_idx * 0.5,
|
|
511
|
+
}
|
|
512
|
+
|
|
513
|
+
if (use_vertex_colors) {
|
|
514
|
+
return { ...base, vertexColors: true }
|
|
515
|
+
}
|
|
516
|
+
return { ...base, color: surface_color }
|
|
517
|
+
}
|
|
518
|
+
|
|
519
|
+
// Compute inverse of k_lattice for Cartesian->fractional conversion (cached)
|
|
520
|
+
const k_lattice_inv = $derived.by(() => {
|
|
521
|
+
if (!fermi_data?.k_lattice) return null
|
|
522
|
+
try {
|
|
523
|
+
return math.matrix_inverse_3x3(fermi_data.k_lattice)
|
|
524
|
+
} catch {
|
|
525
|
+
return null
|
|
526
|
+
}
|
|
527
|
+
})
|
|
528
|
+
|
|
529
|
+
// Throttle state for pointer move events to avoid O(n) vertex lookups causing jank
|
|
530
|
+
let last_hover_time = 0
|
|
531
|
+
|
|
532
|
+
// Convert Cartesian k-coordinates to fractional (reciprocal lattice units)
|
|
533
|
+
// Returns null if k_lattice is unavailable or inversion failed
|
|
534
|
+
function cartesian_to_fractional(cart: Vec3): Vec3 | null {
|
|
535
|
+
if (!k_lattice_inv) return null
|
|
536
|
+
return math.mat3x3_vec3_multiply(k_lattice_inv, cart)
|
|
537
|
+
}
|
|
538
|
+
|
|
539
|
+
// Find index of nearest vertex to a point in a surface
|
|
540
|
+
function find_nearest_vertex(surface: Isosurface, point: Vec3): number {
|
|
541
|
+
let [min_dist, nearest_idx] = [Infinity, 0]
|
|
542
|
+
for (let idx = 0; idx < surface.vertices.length; idx++) {
|
|
543
|
+
const vertex = surface.vertices[idx]
|
|
544
|
+
const dist = Math.hypot(
|
|
545
|
+
point[0] - vertex[0],
|
|
546
|
+
point[1] - vertex[1],
|
|
547
|
+
point[2] - vertex[2],
|
|
548
|
+
)
|
|
549
|
+
if (dist < min_dist) {
|
|
550
|
+
min_dist = dist
|
|
551
|
+
nearest_idx = idx
|
|
552
|
+
}
|
|
553
|
+
}
|
|
554
|
+
return nearest_idx
|
|
555
|
+
}
|
|
556
|
+
|
|
557
|
+
// Create hover data from pointer event on a surface
|
|
558
|
+
function create_hover_data(
|
|
559
|
+
event: ThreltePointerEvent,
|
|
560
|
+
surface: Isosurface,
|
|
561
|
+
surface_color: string,
|
|
562
|
+
sym_idx: number,
|
|
563
|
+
sym_matrix: Matrix4Tuple,
|
|
564
|
+
): FermiHoverData {
|
|
565
|
+
// event.point is in world space (after sym_matrix transformation)
|
|
566
|
+
const position_cartesian: Vec3 = [event.point.x, event.point.y, event.point.z]
|
|
567
|
+
const position_fractional = cartesian_to_fractional(position_cartesian)
|
|
568
|
+
|
|
569
|
+
// Transform world-space point to local space for nearest-vertex lookup
|
|
570
|
+
// surface.vertices are in local space (raw geometry before sym_matrix)
|
|
571
|
+
const local_point = event.point.clone()
|
|
572
|
+
const inv_matrix = new Matrix4().fromArray(sym_matrix).invert()
|
|
573
|
+
local_point.applyMatrix4(inv_matrix)
|
|
574
|
+
const local_position: Vec3 = [local_point.x, local_point.y, local_point.z]
|
|
575
|
+
|
|
576
|
+
// Find nearest vertex for property lookup (in local space)
|
|
577
|
+
const nearest_idx = find_nearest_vertex(surface, local_position)
|
|
578
|
+
const property_value = surface.properties?.[nearest_idx]
|
|
579
|
+
const has_velocities = fermi_data?.metadata?.has_velocities
|
|
580
|
+
const property_name = property_value != null
|
|
581
|
+
? (has_velocities ? `velocity` : `custom`)
|
|
582
|
+
: undefined
|
|
583
|
+
|
|
584
|
+
const { clientX, clientY } = event.nativeEvent
|
|
585
|
+
return {
|
|
586
|
+
band_index: surface.band_index,
|
|
587
|
+
spin: surface.spin,
|
|
588
|
+
position_cartesian,
|
|
589
|
+
position_fractional,
|
|
590
|
+
screen_position: { x: clientX, y: clientY },
|
|
591
|
+
surface_color,
|
|
592
|
+
property_value,
|
|
593
|
+
property_name,
|
|
594
|
+
is_tiled: effective_tile_bz,
|
|
595
|
+
symmetry_index: sym_idx,
|
|
596
|
+
}
|
|
597
|
+
}
|
|
598
|
+
|
|
599
|
+
// Throttled handler for pointer move events
|
|
600
|
+
// Skips expensive nearest-vertex lookups if called too frequently
|
|
601
|
+
function handle_pointer_move(
|
|
602
|
+
event: ThreltePointerEvent,
|
|
603
|
+
surface: Isosurface,
|
|
604
|
+
surface_color: string,
|
|
605
|
+
sym_idx: number,
|
|
606
|
+
sym_matrix: Matrix4Tuple,
|
|
607
|
+
): void {
|
|
608
|
+
const now = performance.now()
|
|
609
|
+
if (now - last_hover_time < constants.HOVER_THROTTLE_MS) return
|
|
610
|
+
last_hover_time = now
|
|
611
|
+
hover_data = create_hover_data(event, surface, surface_color, sym_idx, sym_matrix)
|
|
612
|
+
}
|
|
613
|
+
</script>
|
|
614
|
+
|
|
615
|
+
{#if camera_projection === `perspective`}
|
|
616
|
+
<T.PerspectiveCamera makeDefault position={computed_camera_position} {fov}>
|
|
617
|
+
<extras.OrbitControls {...orbit_controls_props}>
|
|
618
|
+
{#if gizmo}<extras.Gizmo {...gizmo_props} />{/if}
|
|
619
|
+
</extras.OrbitControls>
|
|
620
|
+
</T.PerspectiveCamera>
|
|
621
|
+
{:else}
|
|
622
|
+
<T.OrthographicCamera
|
|
623
|
+
makeDefault
|
|
624
|
+
position={computed_camera_position}
|
|
625
|
+
zoom={initial_zoom}
|
|
626
|
+
near={-100}
|
|
627
|
+
>
|
|
628
|
+
<extras.OrbitControls {...orbit_controls_props}>
|
|
629
|
+
{#if gizmo}<extras.Gizmo {...gizmo_props} />{/if}
|
|
630
|
+
</extras.OrbitControls>
|
|
631
|
+
</T.OrthographicCamera>
|
|
632
|
+
{/if}
|
|
633
|
+
|
|
634
|
+
<T.DirectionalLight position={[3, 10, 10]} intensity={directional_light} />
|
|
635
|
+
<T.DirectionalLight position={[-3, -5, -10]} intensity={directional_light * 0.5} />
|
|
636
|
+
<T.AmbientLight intensity={ambient_light} />
|
|
637
|
+
|
|
638
|
+
<T.Group position={rotation_target}>
|
|
639
|
+
<!-- Brillouin zone overlay -->
|
|
640
|
+
{#if show_bz && bz_data && bz_geometry}
|
|
641
|
+
<T.Mesh geometry={bz_geometry}>
|
|
642
|
+
<T.MeshStandardMaterial
|
|
643
|
+
color={bz_color}
|
|
644
|
+
transparent
|
|
645
|
+
opacity={bz_opacity}
|
|
646
|
+
side={2}
|
|
647
|
+
depthWrite={false}
|
|
648
|
+
/>
|
|
649
|
+
</T.Mesh>
|
|
650
|
+
|
|
651
|
+
<!-- BZ edges -->
|
|
652
|
+
{#each bz_data.edges as edge_segment, edge_idx (`bz-edge-${edge_idx}`)}
|
|
653
|
+
{@const [from, to] = edge_segment}
|
|
654
|
+
<Cylinder {from} {to} thickness={bz_edge_width} color={bz_edge_color} />
|
|
655
|
+
{/each}
|
|
656
|
+
{/if}
|
|
657
|
+
|
|
658
|
+
<!-- Reciprocal lattice vectors -->
|
|
659
|
+
{#if show_vectors && fermi_data?.k_lattice}
|
|
660
|
+
{#each fermi_data.k_lattice as vec, idx (idx)}
|
|
661
|
+
{@const scaled_vec = vec.map((coord) => coord * vector_scale) as Vec3}
|
|
662
|
+
{@const label_position = scaled_vec.map((coord) => coord * 1.15) as Vec3}
|
|
663
|
+
<Arrow
|
|
664
|
+
position={[0, 0, 0]}
|
|
665
|
+
vector={scaled_vec}
|
|
666
|
+
color={vector_colors[idx]}
|
|
667
|
+
scale={1}
|
|
668
|
+
/>
|
|
669
|
+
<extras.HTML center position={label_position}>
|
|
670
|
+
<span style:color={vector_colors[idx]} style:font-size="1.2em">
|
|
671
|
+
{vector_labels[idx]}
|
|
672
|
+
</span>
|
|
673
|
+
</extras.HTML>
|
|
674
|
+
{/each}
|
|
675
|
+
{/if}
|
|
676
|
+
|
|
677
|
+
<!-- Fermi surfaces (with optional symmetry tiling) -->
|
|
678
|
+
{#each visible_surfaces as
|
|
679
|
+
surface,
|
|
680
|
+
surface_idx
|
|
681
|
+
(`surface-${surface.band_index}-${surface.spin}-${surface_idx}`)
|
|
682
|
+
}
|
|
683
|
+
{@const geo_key = `${surface.band_index}-${surface.spin}-${surface_idx}`}
|
|
684
|
+
{@const geo_data = geometry_cache.get(geo_key)}
|
|
685
|
+
{@const surface_color = get_surface_color(surface)}
|
|
686
|
+
{@const use_vertex_colors = color_property === `velocity` || color_property === `custom`}
|
|
687
|
+
{@const symmetry_ops = effective_tile_bz ? OH_SYMMETRY_MATRICES : [IDENTITY_4x4]}
|
|
688
|
+
{@const renderOrder = surface_render_orders.get(surface) ?? surface_idx}
|
|
689
|
+
|
|
690
|
+
{#if geo_data}
|
|
691
|
+
{#each symmetry_ops as sym_matrix, sym_idx (`sym-${sym_idx}`)}
|
|
692
|
+
{#if representation === `wireframe`}
|
|
693
|
+
<T.Mesh
|
|
694
|
+
geometry={geo_data.geometry}
|
|
695
|
+
matrix={sym_matrix}
|
|
696
|
+
matrixAutoUpdate={false}
|
|
697
|
+
{renderOrder}
|
|
698
|
+
onpointermove={(event: ThreltePointerEvent) =>
|
|
699
|
+
handle_pointer_move(event, surface, surface_color, sym_idx, sym_matrix)}
|
|
700
|
+
onpointerleave={() => {
|
|
701
|
+
hover_data = null
|
|
702
|
+
}}
|
|
703
|
+
>
|
|
704
|
+
<T.MeshBasicMaterial
|
|
705
|
+
color={surface_color}
|
|
706
|
+
wireframe
|
|
707
|
+
transparent={surface_opacity < 1}
|
|
708
|
+
opacity={surface_opacity}
|
|
709
|
+
depthWrite={true}
|
|
710
|
+
depthTest={true}
|
|
711
|
+
/>
|
|
712
|
+
</T.Mesh>
|
|
713
|
+
{:else if surface_opacity < 1}
|
|
714
|
+
<!-- Two-pass rendering for transparent surfaces -->
|
|
715
|
+
<!-- Pass 1: Back faces (rendered first, lower renderOrder) -->
|
|
716
|
+
<T.Mesh
|
|
717
|
+
geometry={geo_data.geometry}
|
|
718
|
+
matrix={sym_matrix}
|
|
719
|
+
matrixAutoUpdate={false}
|
|
720
|
+
renderOrder={renderOrder * 2}
|
|
721
|
+
onpointermove={(event: ThreltePointerEvent) =>
|
|
722
|
+
handle_pointer_move(event, surface, surface_color, sym_idx, sym_matrix)}
|
|
723
|
+
onpointerleave={() => {
|
|
724
|
+
hover_data = null
|
|
725
|
+
}}
|
|
726
|
+
>
|
|
727
|
+
<T.MeshStandardMaterial
|
|
728
|
+
{...get_material_props(surface_color, use_vertex_colors, surface_idx, `back`)}
|
|
729
|
+
metalness={0.1}
|
|
730
|
+
roughness={0.6}
|
|
731
|
+
flatShading={false}
|
|
732
|
+
/>
|
|
733
|
+
</T.Mesh>
|
|
734
|
+
<!-- Pass 2: Front faces (rendered second, higher renderOrder) -->
|
|
735
|
+
<T.Mesh
|
|
736
|
+
geometry={geo_data.geometry}
|
|
737
|
+
matrix={sym_matrix}
|
|
738
|
+
matrixAutoUpdate={false}
|
|
739
|
+
renderOrder={renderOrder * 2 + 1}
|
|
740
|
+
onpointermove={(event: ThreltePointerEvent) =>
|
|
741
|
+
handle_pointer_move(event, surface, surface_color, sym_idx, sym_matrix)}
|
|
742
|
+
onpointerleave={() => {
|
|
743
|
+
hover_data = null
|
|
744
|
+
}}
|
|
745
|
+
>
|
|
746
|
+
<T.MeshStandardMaterial
|
|
747
|
+
{...get_material_props(
|
|
748
|
+
surface_color,
|
|
749
|
+
use_vertex_colors,
|
|
750
|
+
surface_idx,
|
|
751
|
+
`front`,
|
|
752
|
+
)}
|
|
753
|
+
metalness={0.1}
|
|
754
|
+
roughness={0.6}
|
|
755
|
+
flatShading={false}
|
|
756
|
+
/>
|
|
757
|
+
</T.Mesh>
|
|
758
|
+
{:else}
|
|
759
|
+
<!-- Single pass for opaque surfaces -->
|
|
760
|
+
<T.Mesh
|
|
761
|
+
geometry={geo_data.geometry}
|
|
762
|
+
matrix={sym_matrix}
|
|
763
|
+
matrixAutoUpdate={false}
|
|
764
|
+
{renderOrder}
|
|
765
|
+
onpointermove={(event: ThreltePointerEvent) =>
|
|
766
|
+
handle_pointer_move(event, surface, surface_color, sym_idx, sym_matrix)}
|
|
767
|
+
onpointerleave={() => {
|
|
768
|
+
hover_data = null
|
|
769
|
+
}}
|
|
770
|
+
>
|
|
771
|
+
<T.MeshStandardMaterial
|
|
772
|
+
{...get_material_props(
|
|
773
|
+
surface_color,
|
|
774
|
+
use_vertex_colors,
|
|
775
|
+
surface_idx,
|
|
776
|
+
`front`,
|
|
777
|
+
)}
|
|
778
|
+
metalness={0.1}
|
|
779
|
+
roughness={0.6}
|
|
780
|
+
flatShading={false}
|
|
781
|
+
/>
|
|
782
|
+
</T.Mesh>
|
|
783
|
+
{/if}
|
|
784
|
+
{/each}
|
|
785
|
+
{/if}
|
|
786
|
+
{/each}
|
|
787
|
+
</T.Group>
|
|
788
|
+
|
|
789
|
+
<style>
|
|
790
|
+
:global(.fermi-surface .responsive-gizmo) {
|
|
791
|
+
width: clamp(70px, 18cqmin, 100px) !important;
|
|
792
|
+
height: clamp(70px, 18cqmin, 100px) !important;
|
|
793
|
+
}
|
|
794
|
+
</style>
|