matterviz 0.3.6 → 0.3.7
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/dist/EmptyState.svelte.d.ts +9 -0
- package/dist/FilePicker.svelte +360 -0
- package/dist/FilePicker.svelte.d.ts +17 -0
- package/dist/Icon.svelte.d.ts +13 -0
- package/dist/MillerIndexInput.svelte +66 -0
- package/dist/MillerIndexInput.svelte.d.ts +7 -0
- package/dist/api/mp.d.ts +6 -0
- package/dist/api/mp.js +22 -0
- package/dist/api/optimade.d.ts +45 -0
- package/dist/api/optimade.js +135 -0
- package/dist/brillouin/BrillouinZone.svelte +549 -0
- package/dist/brillouin/BrillouinZone.svelte.d.ts +83 -0
- package/dist/brillouin/BrillouinZoneControls.svelte +144 -0
- package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +17 -0
- package/dist/brillouin/BrillouinZoneExportPane.svelte +146 -0
- package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +15 -0
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +146 -0
- package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +13 -0
- package/dist/brillouin/BrillouinZoneScene.svelte +476 -0
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +48 -0
- package/dist/brillouin/BrillouinZoneTooltip.svelte +92 -0
- package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +8 -0
- package/dist/brillouin/compute.d.ts +17 -0
- package/dist/brillouin/compute.js +426 -0
- package/dist/brillouin/index.d.ts +8 -0
- package/dist/brillouin/index.js +7 -0
- package/dist/brillouin/types.d.ts +43 -0
- package/dist/brillouin/types.js +1 -0
- package/dist/chempot-diagram/ChemPotDiagram.svelte +327 -0
- package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
- package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
- package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
- package/dist/chempot-diagram/async-compute.svelte.js +78 -0
- package/dist/chempot-diagram/chempot-worker.d.ts +1 -0
- package/dist/chempot-diagram/chempot-worker.js +11 -0
- package/dist/chempot-diagram/color.d.ts +10 -0
- package/dist/chempot-diagram/color.js +32 -0
- package/dist/chempot-diagram/compute.d.ts +48 -0
- package/dist/chempot-diagram/compute.js +806 -0
- package/dist/chempot-diagram/index.d.ts +6 -0
- package/dist/chempot-diagram/index.js +6 -0
- package/dist/chempot-diagram/pointer.d.ts +16 -0
- package/dist/chempot-diagram/pointer.js +40 -0
- package/dist/chempot-diagram/temperature.d.ts +15 -0
- package/dist/chempot-diagram/temperature.js +34 -0
- package/dist/chempot-diagram/types.d.ts +81 -0
- package/dist/chempot-diagram/types.js +28 -0
- package/dist/colors/index.d.ts +47 -0
- package/dist/colors/index.js +203 -0
- package/dist/composition/BarChart.svelte +297 -0
- package/dist/composition/BarChart.svelte.d.ts +39 -0
- package/dist/composition/BubbleChart.svelte +218 -0
- package/dist/composition/BubbleChart.svelte.d.ts +28 -0
- package/dist/composition/Composition.svelte +165 -0
- package/dist/composition/Composition.svelte.d.ts +15 -0
- package/dist/composition/Formula.svelte +268 -0
- package/dist/composition/Formula.svelte.d.ts +19 -0
- package/dist/composition/FormulaFilter.svelte +1257 -0
- package/dist/composition/FormulaFilter.svelte.d.ts +51 -0
- package/dist/composition/PieChart.svelte +323 -0
- package/dist/composition/PieChart.svelte.d.ts +37 -0
- package/dist/composition/format.d.ts +15 -0
- package/dist/composition/format.js +109 -0
- package/dist/composition/index.d.ts +20 -0
- package/dist/composition/index.js +14 -0
- package/dist/composition/parse.d.ts +56 -0
- package/dist/composition/parse.js +474 -0
- package/dist/constants.d.ts +29 -0
- package/dist/constants.js +99 -0
- package/dist/controls.d.ts +14 -0
- package/dist/controls.js +30 -0
- package/dist/convex-hull/ConvexHull.svelte +157 -0
- package/dist/convex-hull/ConvexHull.svelte.d.ts +13 -0
- package/dist/convex-hull/ConvexHull2D.svelte +825 -0
- package/dist/convex-hull/ConvexHull2D.svelte.d.ts +11 -0
- package/dist/convex-hull/ConvexHull3D.svelte +1801 -0
- package/dist/convex-hull/ConvexHull3D.svelte.d.ts +8 -0
- package/dist/convex-hull/ConvexHull4D.svelte +1398 -0
- package/dist/convex-hull/ConvexHull4D.svelte.d.ts +8 -0
- package/dist/convex-hull/ConvexHullControls.svelte +535 -0
- package/dist/convex-hull/ConvexHullControls.svelte.d.ts +48 -0
- package/dist/convex-hull/ConvexHullInfoPane.svelte +125 -0
- package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +20 -0
- package/dist/convex-hull/ConvexHullStats.svelte +929 -0
- package/dist/convex-hull/ConvexHullStats.svelte.d.ts +17 -0
- package/dist/convex-hull/ConvexHullTooltip.svelte +131 -0
- package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +33 -0
- package/dist/convex-hull/GasPressureControls.svelte +247 -0
- package/dist/convex-hull/GasPressureControls.svelte.d.ts +11 -0
- package/dist/convex-hull/StructurePopup.svelte +151 -0
- package/dist/convex-hull/StructurePopup.svelte.d.ts +18 -0
- package/dist/convex-hull/TemperatureSlider.svelte.d.ts +8 -0
- package/dist/convex-hull/barycentric-coords.d.ts +18 -0
- package/dist/convex-hull/barycentric-coords.js +182 -0
- package/dist/convex-hull/demo-temperature.d.ts +6 -0
- package/dist/convex-hull/demo-temperature.js +40 -0
- package/dist/convex-hull/gas-thermodynamics.d.ts +16 -0
- package/dist/convex-hull/gas-thermodynamics.js +314 -0
- package/dist/convex-hull/helpers.d.ts +114 -0
- package/dist/convex-hull/helpers.js +710 -0
- package/dist/convex-hull/index.d.ts +119 -0
- package/dist/convex-hull/index.js +58 -0
- package/dist/convex-hull/thermodynamics.d.ts +67 -0
- package/dist/convex-hull/thermodynamics.js +1752 -0
- package/dist/convex-hull/types.d.ts +162 -0
- package/dist/convex-hull/types.js +36 -0
- package/dist/coordination/CoordinationBarPlot.svelte +311 -0
- package/dist/coordination/CoordinationBarPlot.svelte.d.ts +30 -0
- package/dist/coordination/calc-coordination.d.ts +15 -0
- package/dist/coordination/calc-coordination.js +63 -0
- package/dist/coordination/index.d.ts +8 -0
- package/dist/coordination/index.js +7 -0
- package/dist/effects.svelte.d.ts +12 -0
- package/dist/effects.svelte.js +37 -0
- package/dist/element/BohrAtom.svelte.d.ts +20 -0
- package/dist/element/ElementHeading.svelte +26 -0
- package/dist/element/ElementHeading.svelte.d.ts +8 -0
- package/dist/element/ElementPhoto.svelte +57 -0
- package/dist/element/ElementPhoto.svelte.d.ts +9 -0
- package/dist/element/ElementStats.svelte +80 -0
- package/dist/element/ElementStats.svelte.d.ts +8 -0
- package/dist/element/ElementTile.svelte +484 -0
- package/dist/element/ElementTile.svelte.d.ts +29 -0
- package/dist/element/Nucleus.svelte.d.ts +17 -0
- package/dist/element/data.d.ts +2 -0
- package/dist/element/data.js +2 -0
- package/dist/element/index.d.ts +8 -0
- package/dist/element/index.js +7 -0
- package/dist/element/types.d.ts +57 -0
- package/dist/element/types.js +1 -0
- package/dist/feedback/ClickFeedback.svelte +58 -0
- package/dist/feedback/ClickFeedback.svelte.d.ts +12 -0
- package/dist/feedback/DragOverlay.svelte +42 -0
- package/dist/feedback/DragOverlay.svelte.d.ts +7 -0
- package/dist/feedback/Spinner.svelte.d.ts +7 -0
- package/dist/feedback/StatusMessage.svelte.d.ts +9 -0
- package/dist/feedback/index.d.ts +4 -0
- package/dist/feedback/index.js +4 -0
- package/dist/fermi-surface/FermiSlice.svelte +189 -0
- package/dist/fermi-surface/FermiSlice.svelte.d.ts +24 -0
- package/dist/fermi-surface/FermiSurface.svelte +600 -0
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +83 -0
- package/dist/fermi-surface/FermiSurfaceControls.svelte +448 -0
- package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +35 -0
- package/dist/fermi-surface/FermiSurfaceScene.svelte +794 -0
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +50 -0
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +8 -0
- package/dist/fermi-surface/compute.d.ts +5 -0
- package/dist/fermi-surface/compute.js +538 -0
- package/dist/fermi-surface/constants.d.ts +9 -0
- package/dist/fermi-surface/constants.js +27 -0
- package/dist/fermi-surface/export.d.ts +5 -0
- package/dist/fermi-surface/export.js +50 -0
- package/dist/fermi-surface/index.d.ts +12 -0
- package/dist/fermi-surface/index.js +13 -0
- package/dist/fermi-surface/marching-cubes.d.ts +2 -0
- package/dist/fermi-surface/marching-cubes.js +2 -0
- package/dist/fermi-surface/parse.d.ts +2 -0
- package/dist/fermi-surface/parse.js +491 -0
- package/dist/fermi-surface/symmetry.d.ts +3 -0
- package/dist/fermi-surface/symmetry.js +46 -0
- package/dist/fermi-surface/types.d.ts +110 -0
- package/dist/fermi-surface/types.js +4 -0
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
- package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +30 -0
- package/dist/heatmap-matrix/index.d.ts +53 -0
- package/dist/heatmap-matrix/index.js +100 -0
- package/dist/heatmap-matrix/shared.d.ts +2 -0
- package/dist/heatmap-matrix/shared.js +4 -0
- package/dist/icons.d.ts +569 -0
- package/dist/icons.js +648 -0
- package/dist/index.d.ts +39 -0
- package/dist/index.js +39 -0
- package/dist/io/decompress.d.ts +11 -0
- package/dist/io/decompress.js +74 -0
- package/dist/io/export.d.ts +16 -0
- package/dist/io/export.js +316 -0
- package/dist/io/fetch.d.ts +5 -0
- package/dist/io/fetch.js +39 -0
- package/dist/io/file-drop.d.ts +7 -0
- package/dist/io/file-drop.js +43 -0
- package/dist/io/index.d.ts +7 -0
- package/dist/io/index.js +6 -0
- package/dist/io/is-binary.d.ts +1 -0
- package/dist/io/is-binary.js +20 -0
- package/dist/io/types.d.ts +8 -0
- package/dist/io/types.js +1 -0
- package/dist/io/url-drop.d.ts +2 -0
- package/dist/io/url-drop.js +123 -0
- package/dist/isosurface/Isosurface.svelte +285 -0
- package/dist/isosurface/Isosurface.svelte.d.ts +8 -0
- package/dist/isosurface/IsosurfaceControls.svelte +277 -0
- package/dist/isosurface/IsosurfaceControls.svelte.d.ts +9 -0
- package/dist/isosurface/index.d.ts +5 -0
- package/dist/isosurface/index.js +6 -0
- package/dist/isosurface/parse.d.ts +6 -0
- package/dist/isosurface/parse.js +553 -0
- package/dist/isosurface/slice.d.ts +11 -0
- package/dist/isosurface/slice.js +140 -0
- package/dist/isosurface/types.d.ts +56 -0
- package/dist/isosurface/types.js +227 -0
- package/dist/labels.d.ts +53 -0
- package/dist/labels.js +277 -0
- package/dist/layout/FullscreenToggle.svelte +50 -0
- package/dist/layout/FullscreenToggle.svelte.d.ts +7 -0
- package/dist/layout/InfoCard.svelte +120 -0
- package/dist/layout/InfoCard.svelte.d.ts +21 -0
- package/dist/layout/InfoTag.svelte +185 -0
- package/dist/layout/InfoTag.svelte.d.ts +19 -0
- package/dist/layout/PropertyFilter.svelte +246 -0
- package/dist/layout/PropertyFilter.svelte.d.ts +24 -0
- package/dist/layout/SettingsSection.svelte +148 -0
- package/dist/layout/SettingsSection.svelte.d.ts +17 -0
- package/dist/layout/SubpageGrid.svelte +82 -0
- package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
- package/dist/layout/fullscreen.d.ts +9 -0
- package/dist/layout/fullscreen.js +53 -0
- package/dist/layout/index.d.ts +10 -0
- package/dist/layout/index.js +8 -0
- package/dist/layout/json-tree/JsonNode.svelte +548 -0
- package/dist/layout/json-tree/JsonNode.svelte.d.ts +11 -0
- package/dist/layout/json-tree/JsonTree.svelte +1230 -0
- package/dist/layout/json-tree/JsonTree.svelte.d.ts +6 -0
- package/dist/layout/json-tree/JsonValue.svelte.d.ts +9 -0
- package/dist/layout/json-tree/index.d.ts +3 -0
- package/dist/layout/json-tree/index.js +3 -0
- package/dist/layout/json-tree/types.d.ts +74 -0
- package/dist/layout/json-tree/types.js +2 -0
- package/dist/layout/json-tree/utils.d.ts +29 -0
- package/dist/layout/json-tree/utils.js +641 -0
- package/dist/marching-cubes.d.ts +14 -0
- package/dist/marching-cubes.js +540 -0
- package/dist/math.d.ts +101 -0
- package/dist/math.js +905 -0
- package/dist/overlays/ContextMenu.svelte +162 -0
- package/dist/overlays/ContextMenu.svelte.d.ts +25 -0
- package/dist/overlays/CopyButton.svelte +45 -0
- package/dist/overlays/CopyButton.svelte.d.ts +8 -0
- package/dist/overlays/DragControlTab.svelte +98 -0
- package/dist/overlays/DragControlTab.svelte.d.ts +8 -0
- package/dist/overlays/DraggablePane.svelte +487 -0
- package/dist/overlays/DraggablePane.svelte.d.ts +36 -0
- package/dist/overlays/InfoPaneCards.svelte +149 -0
- package/dist/overlays/InfoPaneCards.svelte.d.ts +22 -0
- package/dist/overlays/index.d.ts +3 -0
- package/dist/overlays/index.js +3 -0
- package/dist/periodic-table/PeriodicTable.svelte +469 -0
- package/dist/periodic-table/PeriodicTable.svelte.d.ts +55 -0
- package/dist/periodic-table/PeriodicTableControls.svelte +557 -0
- package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +24 -0
- package/dist/periodic-table/PropertySelect.svelte +37 -0
- package/dist/periodic-table/PropertySelect.svelte.d.ts +13 -0
- package/dist/periodic-table/TableInset.svelte.d.ts +9 -0
- package/dist/periodic-table/index.d.ts +10 -0
- package/dist/periodic-table/index.js +4 -0
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +44 -0
- package/dist/phase-diagram/PhaseDiagramControls.svelte +444 -0
- package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +30 -0
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +19 -0
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +16 -0
- package/dist/phase-diagram/TdbInfoPanel.svelte +203 -0
- package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +12 -0
- package/dist/phase-diagram/build-diagram.d.ts +11 -0
- package/dist/phase-diagram/build-diagram.js +160 -0
- package/dist/phase-diagram/colors.d.ts +35 -0
- package/dist/phase-diagram/colors.js +51 -0
- package/dist/phase-diagram/diagram-input.d.ts +29 -0
- package/dist/phase-diagram/diagram-input.js +3 -0
- package/dist/phase-diagram/index.d.ts +13 -0
- package/dist/phase-diagram/index.js +11 -0
- package/dist/phase-diagram/parse.d.ts +55 -0
- package/dist/phase-diagram/parse.js +272 -0
- package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
- package/dist/phase-diagram/svg-to-diagram.js +867 -0
- package/dist/phase-diagram/types.d.ts +93 -0
- package/dist/phase-diagram/types.js +1 -0
- package/dist/phase-diagram/utils.d.ts +118 -0
- package/dist/phase-diagram/utils.js +604 -0
- package/dist/plot/AxisLabel.svelte +51 -0
- package/dist/plot/AxisLabel.svelte.d.ts +16 -0
- package/dist/plot/BarPlot.svelte +2113 -0
- package/dist/plot/BarPlot.svelte.d.ts +84 -0
- package/dist/plot/BarPlotControls.svelte +66 -0
- package/dist/plot/BarPlotControls.svelte.d.ts +18 -0
- package/dist/plot/BinnedScatterPlot.svelte +1114 -0
- package/dist/plot/BinnedScatterPlot.svelte.d.ts +66 -0
- package/dist/plot/ColorBar.svelte +721 -0
- package/dist/plot/ColorBar.svelte.d.ts +31 -0
- package/dist/plot/ColorScaleSelect.svelte +54 -0
- package/dist/plot/ColorScaleSelect.svelte.d.ts +15 -0
- package/dist/plot/ElementScatter.svelte +63 -0
- package/dist/plot/ElementScatter.svelte.d.ts +14 -0
- package/dist/plot/FillArea.svelte.d.ts +21 -0
- package/dist/plot/Histogram.svelte +1558 -0
- package/dist/plot/Histogram.svelte.d.ts +50 -0
- package/dist/plot/HistogramControls.svelte +212 -0
- package/dist/plot/HistogramControls.svelte.d.ts +22 -0
- package/dist/plot/InteractiveAxisLabel.svelte +96 -0
- package/dist/plot/InteractiveAxisLabel.svelte.d.ts +14 -0
- package/dist/plot/Line.svelte +84 -0
- package/dist/plot/Line.svelte.d.ts +15 -0
- package/dist/plot/PlotAxis.svelte +169 -0
- package/dist/plot/PlotAxis.svelte.d.ts +24 -0
- package/dist/plot/PlotControls.svelte +537 -0
- package/dist/plot/PlotControls.svelte.d.ts +4 -0
- package/dist/plot/PlotLegend.svelte +569 -0
- package/dist/plot/PlotLegend.svelte.d.ts +29 -0
- package/dist/plot/PlotTooltip.svelte +67 -0
- package/dist/plot/PlotTooltip.svelte.d.ts +17 -0
- package/dist/plot/PortalSelect.svelte +253 -0
- package/dist/plot/PortalSelect.svelte.d.ts +16 -0
- package/dist/plot/ReferenceLine.svelte.d.ts +20 -0
- package/dist/plot/ReferenceLine3D.svelte +156 -0
- package/dist/plot/ReferenceLine3D.svelte.d.ts +14 -0
- package/dist/plot/ReferencePlane.svelte +175 -0
- package/dist/plot/ReferencePlane.svelte.d.ts +14 -0
- package/dist/plot/ScatterPlot.svelte +2778 -0
- package/dist/plot/ScatterPlot.svelte.d.ts +96 -0
- package/dist/plot/ScatterPlot3D.svelte +529 -0
- package/dist/plot/ScatterPlot3D.svelte.d.ts +95 -0
- package/dist/plot/ScatterPlot3DControls.svelte +437 -0
- package/dist/plot/ScatterPlot3DControls.svelte.d.ts +20 -0
- package/dist/plot/ScatterPlot3DScene.svelte +912 -0
- package/dist/plot/ScatterPlot3DScene.svelte.d.ts +74 -0
- package/dist/plot/ScatterPlotControls.svelte +306 -0
- package/dist/plot/ScatterPlotControls.svelte.d.ts +17 -0
- package/dist/plot/ScatterPoint.svelte +182 -0
- package/dist/plot/ScatterPoint.svelte.d.ts +22 -0
- package/dist/plot/SpacegroupBarPlot.svelte +293 -0
- package/dist/plot/SpacegroupBarPlot.svelte.d.ts +9 -0
- package/dist/plot/Surface3D.svelte +197 -0
- package/dist/plot/Surface3D.svelte.d.ts +13 -0
- package/dist/plot/ZeroLines.svelte +97 -0
- package/dist/plot/ZeroLines.svelte.d.ts +33 -0
- package/dist/plot/ZoomRect.svelte +23 -0
- package/dist/plot/ZoomRect.svelte.d.ts +8 -0
- package/dist/plot/adaptive-density.d.ts +69 -0
- package/dist/plot/adaptive-density.js +191 -0
- package/dist/plot/auto-place.d.ts +43 -0
- package/dist/plot/auto-place.js +122 -0
- package/dist/plot/axis-utils.d.ts +19 -0
- package/dist/plot/axis-utils.js +78 -0
- package/dist/plot/binned-scatter-types.d.ts +59 -0
- package/dist/plot/binned-scatter-types.js +1 -0
- package/dist/plot/data-cleaning.d.ts +37 -0
- package/dist/plot/data-cleaning.js +855 -0
- package/dist/plot/data-transform.d.ts +16 -0
- package/dist/plot/data-transform.js +45 -0
- package/dist/plot/defaults.d.ts +19 -0
- package/dist/plot/defaults.js +9 -0
- package/dist/plot/fill-utils.d.ts +46 -0
- package/dist/plot/fill-utils.js +322 -0
- package/dist/plot/hover-lock.svelte.d.ts +14 -0
- package/dist/plot/hover-lock.svelte.js +46 -0
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- package/dist/src/lib/rdf/RdfPlot.svelte +0 -247
- package/dist/src/lib/rdf/calc-rdf.ts +0 -167
- package/dist/src/lib/rdf/index.ts +0 -27
- package/dist/src/lib/sanitize.ts +0 -126
- package/dist/src/lib/settings.ts +0 -1479
- package/dist/src/lib/spectral/Bands.svelte +0 -1040
- package/dist/src/lib/spectral/BandsAndDos.svelte +0 -134
- package/dist/src/lib/spectral/BrillouinBandsDos.svelte +0 -252
- package/dist/src/lib/spectral/Dos.svelte +0 -697
- package/dist/src/lib/spectral/helpers.ts +0 -1381
- package/dist/src/lib/spectral/index.ts +0 -8
- package/dist/src/lib/spectral/types.ts +0 -112
- package/dist/src/lib/state.svelte.ts +0 -64
- package/dist/src/lib/structure/Arrow.svelte +0 -72
- package/dist/src/lib/structure/AtomLegend.svelte +0 -815
- package/dist/src/lib/structure/Bond.svelte +0 -140
- package/dist/src/lib/structure/CanvasTooltip.svelte +0 -33
- package/dist/src/lib/structure/CellSelect.svelte +0 -349
- package/dist/src/lib/structure/Cylinder.svelte +0 -45
- package/dist/src/lib/structure/Lattice.svelte +0 -196
- package/dist/src/lib/structure/Structure.svelte +0 -2248
- package/dist/src/lib/structure/StructureControls.svelte +0 -1273
- package/dist/src/lib/structure/StructureExportPane.svelte +0 -252
- package/dist/src/lib/structure/StructureInfoPane.svelte +0 -737
- package/dist/src/lib/structure/StructureScene.svelte +0 -2255
- package/dist/src/lib/structure/atom-properties.ts +0 -316
- package/dist/src/lib/structure/bond-order-perception.ts +0 -447
- package/dist/src/lib/structure/bonding.ts +0 -944
- package/dist/src/lib/structure/export.ts +0 -861
- package/dist/src/lib/structure/index.ts +0 -291
- package/dist/src/lib/structure/label-placement.ts +0 -130
- package/dist/src/lib/structure/measure.ts +0 -45
- package/dist/src/lib/structure/parse.ts +0 -1705
- package/dist/src/lib/structure/partial-occupancy.ts +0 -183
- package/dist/src/lib/structure/pbc.ts +0 -164
- package/dist/src/lib/structure/supercell.ts +0 -226
- package/dist/src/lib/structure/validation.ts +0 -11
- package/dist/src/lib/symmetry/SymmetryStats.svelte +0 -226
- package/dist/src/lib/symmetry/WyckoffTable.svelte +0 -120
- package/dist/src/lib/symmetry/cell-transform.ts +0 -118
- package/dist/src/lib/symmetry/index.ts +0 -348
- package/dist/src/lib/symmetry/spacegroups.ts +0 -404
- package/dist/src/lib/table/HeatmapTable.svelte +0 -1833
- package/dist/src/lib/table/ToggleMenu.svelte +0 -385
- package/dist/src/lib/table/index.ts +0 -139
- package/dist/src/lib/theme/ThemeControl.svelte +0 -53
- package/dist/src/lib/theme/index.ts +0 -107
- package/dist/src/lib/time.ts +0 -71
- package/dist/src/lib/tooltip/TooltipContent.svelte +0 -58
- package/dist/src/lib/tooltip/index.ts +0 -2
- package/dist/src/lib/tooltip/types.ts +0 -13
- package/dist/src/lib/trajectory/Trajectory.svelte +0 -1545
- package/dist/src/lib/trajectory/TrajectoryError.svelte +0 -128
- package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +0 -357
- package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +0 -313
- package/dist/src/lib/trajectory/constants.ts +0 -7
- package/dist/src/lib/trajectory/extract.ts +0 -196
- package/dist/src/lib/trajectory/format-detect.ts +0 -96
- package/dist/src/lib/trajectory/frame-reader.ts +0 -456
- package/dist/src/lib/trajectory/helpers.ts +0 -217
- package/dist/src/lib/trajectory/index.ts +0 -218
- package/dist/src/lib/trajectory/parse/ase.ts +0 -109
- package/dist/src/lib/trajectory/parse/hdf5.ts +0 -173
- package/dist/src/lib/trajectory/parse/index.ts +0 -411
- package/dist/src/lib/trajectory/parse/lammps.ts +0 -215
- package/dist/src/lib/trajectory/parse/vasp.ts +0 -102
- package/dist/src/lib/trajectory/parse/xyz.ts +0 -143
- package/dist/src/lib/trajectory/plotting.ts +0 -599
- package/dist/src/lib/trajectory/types.ts +0 -13
- package/dist/src/lib/utils.ts +0 -56
- package/dist/src/lib/xrd/XrdPlot.svelte +0 -615
- package/dist/src/lib/xrd/broadening.ts +0 -130
- package/dist/src/lib/xrd/calc-xrd.ts +0 -397
- package/dist/src/lib/xrd/index.ts +0 -38
- package/dist/src/lib/xrd/parse.ts +0 -858
- package/dist/webview.js +0 -29421
- package/icon.png +0 -0
- 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/scripts/sync-config.ts +0 -101
- package/src/declarations.d.ts +0 -2
- package/src/extension.ts +0 -972
- package/src/node-io.ts +0 -65
- package/src/types.ts +0 -17
- package/src/webview/JsonBrowser.svelte +0 -1079
- package/src/webview/PlotPanel.svelte +0 -346
- package/src/webview/detect.ts +0 -444
- package/src/webview/main.ts +0 -764
- package/src/webview/plot-utils.ts +0 -250
- 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 +0 -604
- package/tests/extension.test.ts +0 -2041
- package/tests/node-io.test.ts +0 -39
- package/tests/plot-utils.test.ts +0 -302
- package/tests/vite-plugin-json-gz.test.ts +0 -114
- package/tests/vscode-mock.ts +0 -18
- package/tests/webview.test.ts +0 -231
- package/tsconfig.json +0 -20
- package/vite-plugin-json-gz.ts +0 -29
- package/vite.config.ts +0 -34
- package/vite.extension.config.ts +0 -34
- /package/dist/{src/lib/EmptyState.svelte → EmptyState.svelte} +0 -0
- /package/dist/{src/lib/Icon.svelte → Icon.svelte} +0 -0
- /package/dist/{src/lib/app.css → app.css} +0 -0
- /package/dist/{src/lib/chempot-diagram → chempot-diagram}/ChemPotScene3D.svelte +0 -0
- /package/dist/{src/lib/colors → colors}/alloy-colors.json +0 -0
- /package/dist/{src/lib/colors → colors}/dark-mode-colors.json +0 -0
- /package/dist/{src/lib/colors → colors}/jmol-colors.json +0 -0
- /package/dist/{src/lib/colors → colors}/muted-colors.json +0 -0
- /package/dist/{src/lib/colors → colors}/pastel-colors.json +0 -0
- /package/dist/{src/lib/colors → colors}/vesta-colors.json +0 -0
- /package/dist/{src/lib/convex-hull → convex-hull}/TemperatureSlider.svelte +0 -0
- /package/dist/{src/lib/element → element}/BohrAtom.svelte +0 -0
- /package/dist/{src/lib/element → element}/Nucleus.svelte +0 -0
- /package/dist/{src/lib/element → element}/data.json +0 -0
- /package/dist/{src/lib/element → element}/data.json.gz +0 -0
- /package/dist/{src/lib/element → element}/data.json.gz.d.ts +0 -0
- /package/dist/{src/lib/element → element}/data.schema.json +0 -0
- /package/dist/{src/lib/element-image-urls.json → element-image-urls.json} +0 -0
- /package/dist/{src/lib/feedback → feedback}/Spinner.svelte +0 -0
- /package/dist/{src/lib/feedback → feedback}/StatusMessage.svelte +0 -0
- /package/dist/{src/lib/layout → layout}/json-tree/JsonValue.svelte +0 -0
- /package/dist/{src/lib/periodic-table → periodic-table}/TableInset.svelte +0 -0
- /package/dist/{src/lib/plot → plot}/FillArea.svelte +0 -0
- /package/dist/{src/lib/plot → plot}/ReferenceLine.svelte +0 -0
- /package/dist/{src/lib/theme → theme}/themes.mjs +0 -0
- /package/dist/{src/lib/xrd → xrd}/atomic_scattering_params.json +0 -0
|
@@ -0,0 +1,540 @@
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const wrap_grid_idx = (val, dim) => ((val % dim) + dim) % dim;
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const clamp_grid_idx = (val, max) => Math.max(0, Math.min(val, max));
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// Edge table: for each cube configuration (256 cases), which edges are intersected
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// Each bit indicates whether that edge has an intersection
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// oxfmt-ignore
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const EDGE_TABLE = [
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0x0, 0x109, 0x203, 0x30a, 0x406, 0x50f, 0x605, 0x70c, 0x80c, 0x905, 0xa0f, 0xb06, 0xc0a,
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0xd03, 0xe09, 0xf00, 0x190, 0x99, 0x393, 0x29a, 0x596, 0x49f, 0x795, 0x69c, 0x99c,
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0x895, 0xb9f, 0xa96, 0xd9a, 0xc93, 0xf99, 0xe90, 0x230, 0x339, 0x33, 0x13a, 0x636,
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10
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0x73f, 0x435, 0x53c, 0xa3c, 0xb35, 0x83f, 0x936, 0xe3a, 0xf33, 0xc39, 0xd30, 0x3a0,
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11
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+
0x2a9, 0x1a3, 0xaa, 0x7a6, 0x6af, 0x5a5, 0x4ac, 0xbac, 0xaa5, 0x9af, 0x8a6, 0xfaa,
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12
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0xea3, 0xda9, 0xca0, 0x460, 0x569, 0x663, 0x76a, 0x66, 0x16f, 0x265, 0x36c, 0xc6c,
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13
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+
0xd65, 0xe6f, 0xf66, 0x86a, 0x963, 0xa69, 0xb60, 0x5f0, 0x4f9, 0x7f3, 0x6fa, 0x1f6,
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14
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+
0xff, 0x3f5, 0x2fc, 0xdfc, 0xcf5, 0xfff, 0xef6, 0x9fa, 0x8f3, 0xbf9, 0xaf0, 0x650,
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15
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+
0x759, 0x453, 0x55a, 0x256, 0x35f, 0x55, 0x15c, 0xe5c, 0xf55, 0xc5f, 0xd56, 0xa5a,
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16
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+
0xb53, 0x859, 0x950, 0x7c0, 0x6c9, 0x5c3, 0x4ca, 0x3c6, 0x2cf, 0x1c5, 0xcc, 0xfcc,
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17
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+
0xec5, 0xdcf, 0xcc6, 0xbca, 0xac3, 0x9c9, 0x8c0, 0x8c0, 0x9c9, 0xac3, 0xbca, 0xcc6,
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18
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+
0xdcf, 0xec5, 0xfcc, 0xcc, 0x1c5, 0x2cf, 0x3c6, 0x4ca, 0x5c3, 0x6c9, 0x7c0, 0x950,
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19
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+
0x859, 0xb53, 0xa5a, 0xd56, 0xc5f, 0xf55, 0xe5c, 0x15c, 0x55, 0x35f, 0x256, 0x55a,
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20
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+
0x453, 0x759, 0x650, 0xaf0, 0xbf9, 0x8f3, 0x9fa, 0xef6, 0xfff, 0xcf5, 0xdfc, 0x2fc,
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0x3f5, 0xff, 0x1f6, 0x6fa, 0x7f3, 0x4f9, 0x5f0, 0xb60, 0xa69, 0x963, 0x86a, 0xf66,
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0xe6f, 0xd65, 0xc6c, 0x36c, 0x265, 0x16f, 0x66, 0x76a, 0x663, 0x569, 0x460, 0xca0,
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0xda9, 0xea3, 0xfaa, 0x8a6, 0x9af, 0xaa5, 0xbac, 0x4ac, 0x5a5, 0x6af, 0x7a6, 0xaa,
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24
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+
0x1a3, 0x2a9, 0x3a0, 0xd30, 0xc39, 0xf33, 0xe3a, 0x936, 0x83f, 0xb35, 0xa3c, 0x53c,
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25
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0x435, 0x73f, 0x636, 0x13a, 0x33, 0x339, 0x230, 0xe90, 0xf99, 0xc93, 0xd9a, 0xa96,
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26
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+
0xb9f, 0x895, 0x99c, 0x69c, 0x795, 0x49f, 0x596, 0x29a, 0x393, 0x99, 0x190, 0xf00,
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27
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0xe09, 0xd03, 0xc0a, 0xb06, 0xa0f, 0x905, 0x80c, 0x70c, 0x605, 0x50f, 0x406, 0x30a,
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0x203, 0x109, 0x0,
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];
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// Triangle table: for each cube configuration, list of edge triplets forming triangles
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// -1 marks the end of the triangle list for that configuration
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const TRI_TABLE = [
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[],
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[0, 8, 3],
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[0, 1, 9],
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[1, 8, 3, 9, 8, 1],
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[1, 2, 10],
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[0, 8, 3, 1, 2, 10],
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[9, 2, 10, 0, 2, 9],
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[2, 8, 3, 2, 10, 8, 10, 9, 8],
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[3, 11, 2],
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[0, 11, 2, 8, 11, 0],
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[1, 9, 0, 2, 3, 11],
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[1, 11, 2, 1, 9, 11, 9, 8, 11],
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[3, 10, 1, 11, 10, 3],
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[0, 10, 1, 0, 8, 10, 8, 11, 10],
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[3, 9, 0, 3, 11, 9, 11, 10, 9],
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[9, 8, 10, 10, 8, 11],
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[4, 7, 8],
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[4, 3, 0, 7, 3, 4],
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[0, 1, 9, 8, 4, 7],
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[4, 1, 9, 4, 7, 1, 7, 3, 1],
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[1, 2, 10, 8, 4, 7],
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[3, 4, 7, 3, 0, 4, 1, 2, 10],
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[9, 2, 10, 9, 0, 2, 8, 4, 7],
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[2, 10, 9, 2, 9, 7, 2, 7, 3, 7, 9, 4],
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[8, 4, 7, 3, 11, 2],
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[11, 4, 7, 11, 2, 4, 2, 0, 4],
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[9, 0, 1, 8, 4, 7, 2, 3, 11],
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[4, 7, 11, 9, 4, 11, 9, 11, 2, 9, 2, 1],
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61
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[3, 10, 1, 3, 11, 10, 7, 8, 4],
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[1, 11, 10, 1, 4, 11, 1, 0, 4, 7, 11, 4],
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63
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[4, 7, 8, 9, 0, 11, 9, 11, 10, 11, 0, 3],
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64
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[4, 7, 11, 4, 11, 9, 9, 11, 10],
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[9, 5, 4],
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[9, 5, 4, 0, 8, 3],
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[0, 5, 4, 1, 5, 0],
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68
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[8, 5, 4, 8, 3, 5, 3, 1, 5],
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69
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[1, 2, 10, 9, 5, 4],
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70
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[3, 0, 8, 1, 2, 10, 4, 9, 5],
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71
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[5, 2, 10, 5, 4, 2, 4, 0, 2],
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72
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[2, 10, 5, 3, 2, 5, 3, 5, 4, 3, 4, 8],
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73
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[9, 5, 4, 2, 3, 11],
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74
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[0, 11, 2, 0, 8, 11, 4, 9, 5],
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75
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[0, 5, 4, 0, 1, 5, 2, 3, 11],
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76
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+
[2, 1, 5, 2, 5, 8, 2, 8, 11, 4, 8, 5],
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77
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+
[10, 3, 11, 10, 1, 3, 9, 5, 4],
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78
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+
[4, 9, 5, 0, 8, 1, 8, 10, 1, 8, 11, 10],
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79
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+
[5, 4, 0, 5, 0, 11, 5, 11, 10, 11, 0, 3],
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80
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+
[5, 4, 8, 5, 8, 10, 10, 8, 11],
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81
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+
[9, 7, 8, 5, 7, 9],
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82
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+
[9, 3, 0, 9, 5, 3, 5, 7, 3],
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83
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+
[0, 7, 8, 0, 1, 7, 1, 5, 7],
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84
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+
[1, 5, 3, 3, 5, 7],
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85
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+
[9, 7, 8, 9, 5, 7, 10, 1, 2],
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86
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[10, 1, 2, 9, 5, 0, 5, 3, 0, 5, 7, 3],
|
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87
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+
[8, 0, 2, 8, 2, 5, 8, 5, 7, 10, 5, 2],
|
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88
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[2, 10, 5, 2, 5, 3, 3, 5, 7],
|
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89
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+
[7, 9, 5, 7, 8, 9, 3, 11, 2],
|
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90
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+
[9, 5, 7, 9, 7, 2, 9, 2, 0, 2, 7, 11],
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91
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[2, 3, 11, 0, 1, 8, 1, 7, 8, 1, 5, 7],
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92
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+
[11, 2, 1, 11, 1, 7, 7, 1, 5],
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93
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+
[9, 5, 8, 8, 5, 7, 10, 1, 3, 10, 3, 11],
|
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94
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+
[5, 7, 0, 5, 0, 9, 7, 11, 0, 1, 0, 10, 11, 10, 0],
|
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95
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+
[11, 10, 0, 11, 0, 3, 10, 5, 0, 8, 0, 7, 5, 7, 0],
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96
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+
[11, 10, 5, 7, 11, 5],
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97
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+
[10, 6, 5],
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98
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[0, 8, 3, 5, 10, 6],
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99
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[9, 0, 1, 5, 10, 6],
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100
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[1, 8, 3, 1, 9, 8, 5, 10, 6],
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101
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+
[1, 6, 5, 2, 6, 1],
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102
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+
[1, 6, 5, 1, 2, 6, 3, 0, 8],
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103
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+
[9, 6, 5, 9, 0, 6, 0, 2, 6],
|
|
104
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+
[5, 9, 8, 5, 8, 2, 5, 2, 6, 3, 2, 8],
|
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105
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+
[2, 3, 11, 10, 6, 5],
|
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106
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+
[11, 0, 8, 11, 2, 0, 10, 6, 5],
|
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107
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+
[0, 1, 9, 2, 3, 11, 5, 10, 6],
|
|
108
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+
[5, 10, 6, 1, 9, 2, 9, 11, 2, 9, 8, 11],
|
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109
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+
[6, 3, 11, 6, 5, 3, 5, 1, 3],
|
|
110
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+
[0, 8, 11, 0, 11, 5, 0, 5, 1, 5, 11, 6],
|
|
111
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+
[3, 11, 6, 0, 3, 6, 0, 6, 5, 0, 5, 9],
|
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112
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+
[6, 5, 9, 6, 9, 11, 11, 9, 8],
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113
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+
[5, 10, 6, 4, 7, 8],
|
|
114
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+
[4, 3, 0, 4, 7, 3, 6, 5, 10],
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115
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+
[1, 9, 0, 5, 10, 6, 8, 4, 7],
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116
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+
[10, 6, 5, 1, 9, 7, 1, 7, 3, 7, 9, 4],
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117
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+
[6, 1, 2, 6, 5, 1, 4, 7, 8],
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118
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+
[1, 2, 5, 5, 2, 6, 3, 0, 4, 3, 4, 7],
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119
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+
[8, 4, 7, 9, 0, 5, 0, 6, 5, 0, 2, 6],
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120
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+
[7, 3, 9, 7, 9, 4, 3, 2, 9, 5, 9, 6, 2, 6, 9],
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121
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+
[3, 11, 2, 7, 8, 4, 10, 6, 5],
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122
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+
[5, 10, 6, 4, 7, 2, 4, 2, 0, 2, 7, 11],
|
|
123
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+
[0, 1, 9, 4, 7, 8, 2, 3, 11, 5, 10, 6],
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124
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+
[9, 2, 1, 9, 11, 2, 9, 4, 11, 7, 11, 4, 5, 10, 6],
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125
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+
[8, 4, 7, 3, 11, 5, 3, 5, 1, 5, 11, 6],
|
|
126
|
+
[5, 1, 11, 5, 11, 6, 1, 0, 11, 7, 11, 4, 0, 4, 11],
|
|
127
|
+
[0, 5, 9, 0, 6, 5, 0, 3, 6, 11, 6, 3, 8, 4, 7],
|
|
128
|
+
[6, 5, 9, 6, 9, 11, 4, 7, 9, 7, 11, 9],
|
|
129
|
+
[10, 4, 9, 6, 4, 10],
|
|
130
|
+
[4, 10, 6, 4, 9, 10, 0, 8, 3],
|
|
131
|
+
[10, 0, 1, 10, 6, 0, 6, 4, 0],
|
|
132
|
+
[8, 3, 1, 8, 1, 6, 8, 6, 4, 6, 1, 10],
|
|
133
|
+
[1, 4, 9, 1, 2, 4, 2, 6, 4],
|
|
134
|
+
[3, 0, 8, 1, 2, 9, 2, 4, 9, 2, 6, 4],
|
|
135
|
+
[0, 2, 4, 4, 2, 6],
|
|
136
|
+
[8, 3, 2, 8, 2, 4, 4, 2, 6],
|
|
137
|
+
[10, 4, 9, 10, 6, 4, 11, 2, 3],
|
|
138
|
+
[0, 8, 2, 2, 8, 11, 4, 9, 10, 4, 10, 6],
|
|
139
|
+
[3, 11, 2, 0, 1, 6, 0, 6, 4, 6, 1, 10],
|
|
140
|
+
[6, 4, 1, 6, 1, 10, 4, 8, 1, 2, 1, 11, 8, 11, 1],
|
|
141
|
+
[9, 6, 4, 9, 3, 6, 9, 1, 3, 11, 6, 3],
|
|
142
|
+
[8, 11, 1, 8, 1, 0, 11, 6, 1, 9, 1, 4, 6, 4, 1],
|
|
143
|
+
[3, 11, 6, 3, 6, 0, 0, 6, 4],
|
|
144
|
+
[6, 4, 8, 11, 6, 8],
|
|
145
|
+
[7, 10, 6, 7, 8, 10, 8, 9, 10],
|
|
146
|
+
[0, 7, 3, 0, 10, 7, 0, 9, 10, 6, 7, 10],
|
|
147
|
+
[10, 6, 7, 1, 10, 7, 1, 7, 8, 1, 8, 0],
|
|
148
|
+
[10, 6, 7, 10, 7, 1, 1, 7, 3],
|
|
149
|
+
[1, 2, 6, 1, 6, 8, 1, 8, 9, 8, 6, 7],
|
|
150
|
+
[2, 6, 9, 2, 9, 1, 6, 7, 9, 0, 9, 3, 7, 3, 9],
|
|
151
|
+
[7, 8, 0, 7, 0, 6, 6, 0, 2],
|
|
152
|
+
[7, 3, 2, 6, 7, 2],
|
|
153
|
+
[2, 3, 11, 10, 6, 8, 10, 8, 9, 8, 6, 7],
|
|
154
|
+
[2, 0, 7, 2, 7, 11, 0, 9, 7, 6, 7, 10, 9, 10, 7],
|
|
155
|
+
[1, 8, 0, 1, 7, 8, 1, 10, 7, 6, 7, 10, 2, 3, 11],
|
|
156
|
+
[11, 2, 1, 11, 1, 7, 10, 6, 1, 6, 7, 1],
|
|
157
|
+
[8, 9, 6, 8, 6, 7, 9, 1, 6, 11, 6, 3, 1, 3, 6],
|
|
158
|
+
[0, 9, 1, 11, 6, 7],
|
|
159
|
+
[7, 8, 0, 7, 0, 6, 3, 11, 0, 11, 6, 0],
|
|
160
|
+
[7, 11, 6],
|
|
161
|
+
[7, 6, 11],
|
|
162
|
+
[3, 0, 8, 11, 7, 6],
|
|
163
|
+
[0, 1, 9, 11, 7, 6],
|
|
164
|
+
[8, 1, 9, 8, 3, 1, 11, 7, 6],
|
|
165
|
+
[10, 1, 2, 6, 11, 7],
|
|
166
|
+
[1, 2, 10, 3, 0, 8, 6, 11, 7],
|
|
167
|
+
[2, 9, 0, 2, 10, 9, 6, 11, 7],
|
|
168
|
+
[6, 11, 7, 2, 10, 3, 10, 8, 3, 10, 9, 8],
|
|
169
|
+
[7, 2, 3, 6, 2, 7],
|
|
170
|
+
[7, 0, 8, 7, 6, 0, 6, 2, 0],
|
|
171
|
+
[2, 7, 6, 2, 3, 7, 0, 1, 9],
|
|
172
|
+
[1, 6, 2, 1, 8, 6, 1, 9, 8, 8, 7, 6],
|
|
173
|
+
[10, 7, 6, 10, 1, 7, 1, 3, 7],
|
|
174
|
+
[10, 7, 6, 1, 7, 10, 1, 8, 7, 1, 0, 8],
|
|
175
|
+
[0, 3, 7, 0, 7, 10, 0, 10, 9, 6, 10, 7],
|
|
176
|
+
[7, 6, 10, 7, 10, 8, 8, 10, 9],
|
|
177
|
+
[6, 8, 4, 11, 8, 6],
|
|
178
|
+
[3, 6, 11, 3, 0, 6, 0, 4, 6],
|
|
179
|
+
[8, 6, 11, 8, 4, 6, 9, 0, 1],
|
|
180
|
+
[9, 4, 6, 9, 6, 3, 9, 3, 1, 11, 3, 6],
|
|
181
|
+
[6, 8, 4, 6, 11, 8, 2, 10, 1],
|
|
182
|
+
[1, 2, 10, 3, 0, 11, 0, 6, 11, 0, 4, 6],
|
|
183
|
+
[4, 11, 8, 4, 6, 11, 0, 2, 9, 2, 10, 9],
|
|
184
|
+
[10, 9, 3, 10, 3, 2, 9, 4, 3, 11, 3, 6, 4, 6, 3],
|
|
185
|
+
[8, 2, 3, 8, 4, 2, 4, 6, 2],
|
|
186
|
+
[0, 4, 2, 4, 6, 2],
|
|
187
|
+
[1, 9, 0, 2, 3, 4, 2, 4, 6, 4, 3, 8],
|
|
188
|
+
[1, 9, 4, 1, 4, 2, 2, 4, 6],
|
|
189
|
+
[8, 1, 3, 8, 6, 1, 8, 4, 6, 6, 10, 1],
|
|
190
|
+
[10, 1, 0, 10, 0, 6, 6, 0, 4],
|
|
191
|
+
[4, 6, 3, 4, 3, 8, 6, 10, 3, 0, 3, 9, 10, 9, 3],
|
|
192
|
+
[10, 9, 4, 6, 10, 4],
|
|
193
|
+
[4, 9, 5, 7, 6, 11],
|
|
194
|
+
[0, 8, 3, 4, 9, 5, 11, 7, 6],
|
|
195
|
+
[5, 0, 1, 5, 4, 0, 7, 6, 11],
|
|
196
|
+
[11, 7, 6, 8, 3, 4, 3, 5, 4, 3, 1, 5],
|
|
197
|
+
[9, 5, 4, 10, 1, 2, 7, 6, 11],
|
|
198
|
+
[6, 11, 7, 1, 2, 10, 0, 8, 3, 4, 9, 5],
|
|
199
|
+
[7, 6, 11, 5, 4, 10, 4, 2, 10, 4, 0, 2],
|
|
200
|
+
[3, 4, 8, 3, 5, 4, 3, 2, 5, 10, 5, 2, 11, 7, 6],
|
|
201
|
+
[7, 2, 3, 7, 6, 2, 5, 4, 9],
|
|
202
|
+
[9, 5, 4, 0, 8, 6, 0, 6, 2, 6, 8, 7],
|
|
203
|
+
[3, 6, 2, 3, 7, 6, 1, 5, 0, 5, 4, 0],
|
|
204
|
+
[6, 2, 8, 6, 8, 7, 2, 1, 8, 4, 8, 5, 1, 5, 8],
|
|
205
|
+
[9, 5, 4, 10, 1, 6, 1, 7, 6, 1, 3, 7],
|
|
206
|
+
[1, 6, 10, 1, 7, 6, 1, 0, 7, 8, 7, 0, 9, 5, 4],
|
|
207
|
+
[4, 0, 10, 4, 10, 5, 0, 3, 10, 6, 10, 7, 3, 7, 10],
|
|
208
|
+
[7, 6, 10, 7, 10, 8, 5, 4, 10, 4, 8, 10],
|
|
209
|
+
[6, 9, 5, 6, 11, 9, 11, 8, 9],
|
|
210
|
+
[3, 6, 11, 0, 6, 3, 0, 5, 6, 0, 9, 5],
|
|
211
|
+
[0, 11, 8, 0, 5, 11, 0, 1, 5, 5, 6, 11],
|
|
212
|
+
[6, 11, 3, 6, 3, 5, 5, 3, 1],
|
|
213
|
+
[1, 2, 10, 9, 5, 11, 9, 11, 8, 11, 5, 6],
|
|
214
|
+
[0, 11, 3, 0, 6, 11, 0, 9, 6, 5, 6, 9, 1, 2, 10],
|
|
215
|
+
[11, 8, 5, 11, 5, 6, 8, 0, 5, 10, 5, 2, 0, 2, 5],
|
|
216
|
+
[6, 11, 3, 6, 3, 5, 2, 10, 3, 10, 5, 3],
|
|
217
|
+
[5, 8, 9, 5, 2, 8, 5, 6, 2, 3, 8, 2],
|
|
218
|
+
[9, 5, 6, 9, 6, 0, 0, 6, 2],
|
|
219
|
+
[1, 5, 8, 1, 8, 0, 5, 6, 8, 3, 8, 2, 6, 2, 8],
|
|
220
|
+
[1, 5, 6, 2, 1, 6],
|
|
221
|
+
[1, 3, 6, 1, 6, 10, 3, 8, 6, 5, 6, 9, 8, 9, 6],
|
|
222
|
+
[10, 1, 0, 10, 0, 6, 9, 5, 0, 5, 6, 0],
|
|
223
|
+
[0, 3, 8, 5, 6, 10],
|
|
224
|
+
[10, 5, 6],
|
|
225
|
+
[11, 5, 10, 7, 5, 11],
|
|
226
|
+
[11, 5, 10, 11, 7, 5, 8, 3, 0],
|
|
227
|
+
[5, 11, 7, 5, 10, 11, 1, 9, 0],
|
|
228
|
+
[10, 7, 5, 10, 11, 7, 9, 8, 1, 8, 3, 1],
|
|
229
|
+
[11, 1, 2, 11, 7, 1, 7, 5, 1],
|
|
230
|
+
[0, 8, 3, 1, 2, 7, 1, 7, 5, 7, 2, 11],
|
|
231
|
+
[9, 7, 5, 9, 2, 7, 9, 0, 2, 2, 11, 7],
|
|
232
|
+
[7, 5, 2, 7, 2, 11, 5, 9, 2, 3, 2, 8, 9, 8, 2],
|
|
233
|
+
[2, 5, 10, 2, 3, 5, 3, 7, 5],
|
|
234
|
+
[8, 2, 0, 8, 5, 2, 8, 7, 5, 10, 2, 5],
|
|
235
|
+
[9, 0, 1, 5, 10, 3, 5, 3, 7, 3, 10, 2],
|
|
236
|
+
[9, 8, 2, 9, 2, 1, 8, 7, 2, 10, 2, 5, 7, 5, 2],
|
|
237
|
+
[1, 3, 5, 3, 7, 5],
|
|
238
|
+
[0, 8, 7, 0, 7, 1, 1, 7, 5],
|
|
239
|
+
[9, 0, 3, 9, 3, 5, 5, 3, 7],
|
|
240
|
+
[9, 8, 7, 5, 9, 7],
|
|
241
|
+
[5, 8, 4, 5, 10, 8, 10, 11, 8],
|
|
242
|
+
[5, 0, 4, 5, 11, 0, 5, 10, 11, 11, 3, 0],
|
|
243
|
+
[0, 1, 9, 8, 4, 10, 8, 10, 11, 10, 4, 5],
|
|
244
|
+
[10, 11, 4, 10, 4, 5, 11, 3, 4, 9, 4, 1, 3, 1, 4],
|
|
245
|
+
[2, 5, 1, 2, 8, 5, 2, 11, 8, 4, 5, 8],
|
|
246
|
+
[0, 4, 11, 0, 11, 3, 4, 5, 11, 2, 11, 1, 5, 1, 11],
|
|
247
|
+
[0, 2, 5, 0, 5, 9, 2, 11, 5, 4, 5, 8, 11, 8, 5],
|
|
248
|
+
[9, 4, 5, 2, 11, 3],
|
|
249
|
+
[2, 5, 10, 3, 5, 2, 3, 4, 5, 3, 8, 4],
|
|
250
|
+
[5, 10, 2, 5, 2, 4, 4, 2, 0],
|
|
251
|
+
[3, 10, 2, 3, 5, 10, 3, 8, 5, 4, 5, 8, 0, 1, 9],
|
|
252
|
+
[5, 10, 2, 5, 2, 4, 1, 9, 2, 9, 4, 2],
|
|
253
|
+
[8, 4, 5, 8, 5, 3, 3, 5, 1],
|
|
254
|
+
[0, 4, 5, 1, 0, 5],
|
|
255
|
+
[8, 4, 5, 8, 5, 3, 9, 0, 5, 0, 3, 5],
|
|
256
|
+
[9, 4, 5],
|
|
257
|
+
[4, 11, 7, 4, 9, 11, 9, 10, 11],
|
|
258
|
+
[0, 8, 3, 4, 9, 7, 9, 11, 7, 9, 10, 11],
|
|
259
|
+
[1, 10, 11, 1, 11, 4, 1, 4, 0, 7, 4, 11],
|
|
260
|
+
[3, 1, 4, 3, 4, 8, 1, 10, 4, 7, 4, 11, 10, 11, 4],
|
|
261
|
+
[4, 11, 7, 9, 11, 4, 9, 2, 11, 9, 1, 2],
|
|
262
|
+
[9, 7, 4, 9, 11, 7, 9, 1, 11, 2, 11, 1, 0, 8, 3],
|
|
263
|
+
[11, 7, 4, 11, 4, 2, 2, 4, 0],
|
|
264
|
+
[11, 7, 4, 11, 4, 2, 8, 3, 4, 3, 2, 4],
|
|
265
|
+
[2, 9, 10, 2, 7, 9, 2, 3, 7, 7, 4, 9],
|
|
266
|
+
[9, 10, 7, 9, 7, 4, 10, 2, 7, 8, 7, 0, 2, 0, 7],
|
|
267
|
+
[3, 7, 10, 3, 10, 2, 7, 4, 10, 1, 10, 0, 4, 0, 10],
|
|
268
|
+
[1, 10, 2, 8, 7, 4],
|
|
269
|
+
[4, 9, 1, 4, 1, 7, 7, 1, 3],
|
|
270
|
+
[4, 9, 1, 4, 1, 7, 0, 8, 1, 8, 7, 1],
|
|
271
|
+
[4, 0, 3, 7, 4, 3],
|
|
272
|
+
[4, 8, 7],
|
|
273
|
+
[9, 10, 8, 10, 11, 8],
|
|
274
|
+
[3, 0, 9, 3, 9, 11, 11, 9, 10],
|
|
275
|
+
[0, 1, 10, 0, 10, 8, 8, 10, 11],
|
|
276
|
+
[3, 1, 10, 11, 3, 10],
|
|
277
|
+
[1, 2, 11, 1, 11, 9, 9, 11, 8],
|
|
278
|
+
[3, 0, 9, 3, 9, 11, 1, 2, 9, 2, 11, 9],
|
|
279
|
+
[0, 2, 11, 8, 0, 11],
|
|
280
|
+
[3, 2, 11],
|
|
281
|
+
[2, 3, 8, 2, 8, 10, 10, 8, 9],
|
|
282
|
+
[9, 10, 2, 0, 9, 2],
|
|
283
|
+
[2, 3, 8, 2, 8, 10, 0, 1, 8, 1, 10, 8],
|
|
284
|
+
[1, 10, 2],
|
|
285
|
+
[1, 3, 8, 9, 1, 8],
|
|
286
|
+
[0, 9, 1],
|
|
287
|
+
[0, 3, 8],
|
|
288
|
+
[],
|
|
289
|
+
];
|
|
290
|
+
// Vertex positions for the 8 corners of a unit cube - flat arrays for speed
|
|
291
|
+
// Format: [x0,y0,z0, x1,y1,z1, ...] - access as CUBE_VERTS_X[i], etc.
|
|
292
|
+
const CUBE_VERTS_X = new Int8Array([0, 1, 1, 0, 0, 1, 1, 0]);
|
|
293
|
+
const CUBE_VERTS_Y = new Int8Array([0, 0, 1, 1, 0, 0, 1, 1]);
|
|
294
|
+
const CUBE_VERTS_Z = new Int8Array([0, 0, 0, 0, 1, 1, 1, 1]);
|
|
295
|
+
// Edge definitions: pairs of vertex indices for each of 12 edges
|
|
296
|
+
// Flattened for direct access: edge i has vertices EDGE_V1[i] and EDGE_V2[i]
|
|
297
|
+
const EDGE_V1 = new Uint8Array([0, 1, 2, 3, 4, 5, 6, 7, 0, 1, 2, 3]);
|
|
298
|
+
const EDGE_V2 = new Uint8Array([1, 2, 3, 0, 5, 6, 7, 4, 4, 5, 6, 7]);
|
|
299
|
+
// Compute gradient (normal) at a grid point using central differences
|
|
300
|
+
function compute_gradient(grid, ix, iy, iz, nx, ny, nz, periodic) {
|
|
301
|
+
// Wrap for periodic, clamp for non-periodic boundaries
|
|
302
|
+
const [ix_w, iy_w, iz_w] = periodic
|
|
303
|
+
? [wrap_grid_idx(ix, nx), wrap_grid_idx(iy, ny), wrap_grid_idx(iz, nz)]
|
|
304
|
+
: [clamp_grid_idx(ix, nx - 1), clamp_grid_idx(iy, ny - 1), clamp_grid_idx(iz, nz - 1)];
|
|
305
|
+
const [ix_m, ix_p] = periodic
|
|
306
|
+
? [wrap_grid_idx(ix - 1, nx), wrap_grid_idx(ix + 1, nx)]
|
|
307
|
+
: [Math.max(0, ix - 1), Math.min(nx - 1, ix + 1)];
|
|
308
|
+
const [iy_m, iy_p] = periodic
|
|
309
|
+
? [wrap_grid_idx(iy - 1, ny), wrap_grid_idx(iy + 1, ny)]
|
|
310
|
+
: [Math.max(0, iy - 1), Math.min(ny - 1, iy + 1)];
|
|
311
|
+
const [iz_m, iz_p] = periodic
|
|
312
|
+
? [wrap_grid_idx(iz - 1, nz), wrap_grid_idx(iz + 1, nz)]
|
|
313
|
+
: [Math.max(0, iz - 1), Math.min(nz - 1, iz + 1)];
|
|
314
|
+
const dx = (grid[ix_p][iy_w][iz_w] - grid[ix_m][iy_w][iz_w]) * 0.5;
|
|
315
|
+
const dy = (grid[ix_w][iy_p][iz_w] - grid[ix_w][iy_m][iz_w]) * 0.5;
|
|
316
|
+
const dz = (grid[ix_w][iy_w][iz_p] - grid[ix_w][iy_w][iz_m]) * 0.5;
|
|
317
|
+
const len_sq = dx * dx + dy * dy + dz * dz;
|
|
318
|
+
if (len_sq < 1e-20)
|
|
319
|
+
return [0, 0, 1];
|
|
320
|
+
const inv_len = 1 / Math.sqrt(len_sq);
|
|
321
|
+
return [-dx * inv_len, -dy * inv_len, -dz * inv_len];
|
|
322
|
+
}
|
|
323
|
+
// Main marching cubes algorithm (optimized version)
|
|
324
|
+
export function marching_cubes(grid, iso_value, k_lattice, options = {}) {
|
|
325
|
+
const { periodic = true, interpolate = true, centered = true, normals: compute_norms = true, } = options;
|
|
326
|
+
// When centered=true, shift fractional coordinates by -0.5 so the grid is
|
|
327
|
+
// centered at the origin (Γ point). This is needed for proper BZ visualization.
|
|
328
|
+
const center_offset = centered ? 0.5 : 0;
|
|
329
|
+
const nx = grid.length;
|
|
330
|
+
const ny = grid[0]?.length || 0;
|
|
331
|
+
const nz = grid[0]?.[0]?.length || 0;
|
|
332
|
+
if (nx < 2 || ny < 2 || nz < 2) {
|
|
333
|
+
return { vertices: [], faces: [], normals: [] };
|
|
334
|
+
}
|
|
335
|
+
const vertices = [];
|
|
336
|
+
const faces = [];
|
|
337
|
+
const normals = [];
|
|
338
|
+
// Precompute grid dimension products for flattening and cache keys
|
|
339
|
+
const ny_nz = ny * nz;
|
|
340
|
+
const max_flat = nx * ny_nz; // for computing cache keys
|
|
341
|
+
// Use numeric cache key - safe for grids up to ~300³ (2^53 / 2 / max_flat)
|
|
342
|
+
// For much larger grids (>30M cells), consider switching to Map<string, number>
|
|
343
|
+
// with keys like `${flat1},${flat2}` or Map<bigint, number> to avoid
|
|
344
|
+
// Number.MAX_SAFE_INTEGER limits. The current approach is faster for typical grids.
|
|
345
|
+
if (max_flat > 30_000_000) {
|
|
346
|
+
console.warn(`Grid size ${nx}×${ny}×${nz} may cause cache key overflow`);
|
|
347
|
+
}
|
|
348
|
+
const vertex_cache = new Map();
|
|
349
|
+
// Precompute k_lattice values for faster coordinate transform
|
|
350
|
+
const [kx0, kx1, kx2] = k_lattice[0];
|
|
351
|
+
const [ky0, ky1, ky2] = k_lattice[1];
|
|
352
|
+
const [kz0, kz1, kz2] = k_lattice[2];
|
|
353
|
+
// Precompute inverse grid sizes for fractional coordinate conversion.
|
|
354
|
+
// Non-periodic grids: n points span [0,1] with spacing 1/(n-1) — endpoints at 0 and 1.
|
|
355
|
+
// Periodic grids: n points span [0,1) with spacing 1/n — point n wraps back to 0.
|
|
356
|
+
const inv_nx = 1 / (periodic ? nx : nx - 1);
|
|
357
|
+
const inv_ny = 1 / (periodic ? ny : ny - 1);
|
|
358
|
+
const inv_nz = 1 / (periodic ? nz : nz - 1);
|
|
359
|
+
// Get or create vertex on an edge (fully optimized with flat array lookups)
|
|
360
|
+
const get_vertex_on_edge = (ix, iy, iz, edge_idx, cube_values) => {
|
|
361
|
+
// Use flat arrays instead of destructuring
|
|
362
|
+
const v1_idx = EDGE_V1[edge_idx];
|
|
363
|
+
const v2_idx = EDGE_V2[edge_idx];
|
|
364
|
+
const ox1 = CUBE_VERTS_X[v1_idx];
|
|
365
|
+
const oy1 = CUBE_VERTS_Y[v1_idx];
|
|
366
|
+
const oz1 = CUBE_VERTS_Z[v1_idx];
|
|
367
|
+
const ox2 = CUBE_VERTS_X[v2_idx];
|
|
368
|
+
const oy2 = CUBE_VERTS_Y[v2_idx];
|
|
369
|
+
const oz2 = CUBE_VERTS_Z[v2_idx];
|
|
370
|
+
// Compute wrapped grid positions using safe modulo for periodic boundaries
|
|
371
|
+
const g1x = periodic ? wrap_grid_idx(ix + ox1, nx) : ix + ox1;
|
|
372
|
+
const g1y = periodic ? wrap_grid_idx(iy + oy1, ny) : iy + oy1;
|
|
373
|
+
const g1z = periodic ? wrap_grid_idx(iz + oz1, nz) : iz + oz1;
|
|
374
|
+
const g2x = periodic ? wrap_grid_idx(ix + ox2, nx) : ix + ox2;
|
|
375
|
+
const g2y = periodic ? wrap_grid_idx(iy + oy2, ny) : iy + oy2;
|
|
376
|
+
const g2z = periodic ? wrap_grid_idx(iz + oz2, nz) : iz + oz2;
|
|
377
|
+
// Create numeric cache key (sorted for consistency)
|
|
378
|
+
// Safe for grids up to ~300³ before exceeding Number.MAX_SAFE_INTEGER
|
|
379
|
+
const flat1 = g1x * ny_nz + g1y * nz + g1z;
|
|
380
|
+
const flat2 = g2x * ny_nz + g2y * nz + g2z;
|
|
381
|
+
const cache_key = flat1 < flat2 ? flat1 * max_flat + flat2 : flat2 * max_flat + flat1;
|
|
382
|
+
const cached = vertex_cache.get(cache_key);
|
|
383
|
+
if (cached !== undefined)
|
|
384
|
+
return cached;
|
|
385
|
+
// Compute vertex position
|
|
386
|
+
const v1 = cube_values[v1_idx];
|
|
387
|
+
const v2 = cube_values[v2_idx];
|
|
388
|
+
let fx, fy, fz;
|
|
389
|
+
if (interpolate) {
|
|
390
|
+
const f1x = (ix + ox1) * inv_nx - center_offset;
|
|
391
|
+
const f1y = (iy + oy1) * inv_ny - center_offset;
|
|
392
|
+
const f1z = (iz + oz1) * inv_nz - center_offset;
|
|
393
|
+
const f2x = (ix + ox2) * inv_nx - center_offset;
|
|
394
|
+
const f2y = (iy + oy2) * inv_ny - center_offset;
|
|
395
|
+
const f2z = (iz + oz2) * inv_nz - center_offset;
|
|
396
|
+
const dv = v2 - v1;
|
|
397
|
+
if (Math.abs(dv) < 1e-10) {
|
|
398
|
+
fx = f1x;
|
|
399
|
+
fy = f1y;
|
|
400
|
+
fz = f1z;
|
|
401
|
+
}
|
|
402
|
+
else {
|
|
403
|
+
const lerp = (iso_value - v1) / dv;
|
|
404
|
+
fx = f1x + lerp * (f2x - f1x);
|
|
405
|
+
fy = f1y + lerp * (f2y - f1y);
|
|
406
|
+
fz = f1z + lerp * (f2z - f1z);
|
|
407
|
+
}
|
|
408
|
+
}
|
|
409
|
+
else {
|
|
410
|
+
fx = (ix + (ox1 + ox2) * 0.5) * inv_nx - center_offset;
|
|
411
|
+
fy = (iy + (oy1 + oy2) * 0.5) * inv_ny - center_offset;
|
|
412
|
+
fz = (iz + (oz1 + oz2) * 0.5) * inv_nz - center_offset;
|
|
413
|
+
}
|
|
414
|
+
// Transform to Cartesian (inlined)
|
|
415
|
+
const vert_idx = vertices.length;
|
|
416
|
+
vertices.push([
|
|
417
|
+
fx * kx0 + fy * ky0 + fz * kz0,
|
|
418
|
+
fx * kx1 + fy * ky1 + fz * kz1,
|
|
419
|
+
fx * kx2 + fy * ky2 + fz * kz2,
|
|
420
|
+
]);
|
|
421
|
+
// Compute normal from grid gradient (skip if caller will compute from geometry)
|
|
422
|
+
if (compute_norms) {
|
|
423
|
+
normals.push(compute_gradient(grid, ix + ox1, iy + oy1, iz + oz1, nx, ny, nz, periodic));
|
|
424
|
+
}
|
|
425
|
+
vertex_cache.set(cache_key, vert_idx);
|
|
426
|
+
return vert_idx;
|
|
427
|
+
};
|
|
428
|
+
// Iterate over all cubes in the grid
|
|
429
|
+
const max_x = periodic ? nx : nx - 1;
|
|
430
|
+
const max_y = periodic ? ny : ny - 1;
|
|
431
|
+
const max_z = periodic ? nz : nz - 1;
|
|
432
|
+
// Preallocate cube_values array (reuse across iterations)
|
|
433
|
+
const cube_values = Array(8);
|
|
434
|
+
for (let ix = 0; ix < max_x; ix++) {
|
|
435
|
+
const ix_row = grid[ix];
|
|
436
|
+
const ix1_row = grid[(ix + 1) % nx];
|
|
437
|
+
for (let iy = 0; iy < max_y; iy++) {
|
|
438
|
+
const iy_col = ix_row[iy];
|
|
439
|
+
const iy1_col = ix_row[(iy + 1) % ny];
|
|
440
|
+
const ix1_iy_col = ix1_row[iy];
|
|
441
|
+
const ix1_iy1_col = ix1_row[(iy + 1) % ny];
|
|
442
|
+
for (let iz = 0; iz < max_z; iz++) {
|
|
443
|
+
const iz1 = (iz + 1) % nz;
|
|
444
|
+
// Get corner values (inlined for speed)
|
|
445
|
+
cube_values[0] = iy_col[iz];
|
|
446
|
+
cube_values[1] = ix1_iy_col[iz];
|
|
447
|
+
cube_values[2] = ix1_iy1_col[iz];
|
|
448
|
+
cube_values[3] = iy1_col[iz];
|
|
449
|
+
cube_values[4] = iy_col[iz1];
|
|
450
|
+
cube_values[5] = ix1_iy_col[iz1];
|
|
451
|
+
cube_values[6] = ix1_iy1_col[iz1];
|
|
452
|
+
cube_values[7] = iy1_col[iz1];
|
|
453
|
+
// Compute cube index (unrolled for speed)
|
|
454
|
+
let cube_index = 0;
|
|
455
|
+
if (cube_values[0] < iso_value)
|
|
456
|
+
cube_index |= 1;
|
|
457
|
+
if (cube_values[1] < iso_value)
|
|
458
|
+
cube_index |= 2;
|
|
459
|
+
if (cube_values[2] < iso_value)
|
|
460
|
+
cube_index |= 4;
|
|
461
|
+
if (cube_values[3] < iso_value)
|
|
462
|
+
cube_index |= 8;
|
|
463
|
+
if (cube_values[4] < iso_value)
|
|
464
|
+
cube_index |= 16;
|
|
465
|
+
if (cube_values[5] < iso_value)
|
|
466
|
+
cube_index |= 32;
|
|
467
|
+
if (cube_values[6] < iso_value)
|
|
468
|
+
cube_index |= 64;
|
|
469
|
+
if (cube_values[7] < iso_value)
|
|
470
|
+
cube_index |= 128;
|
|
471
|
+
// Skip if cube is entirely inside or outside
|
|
472
|
+
if (EDGE_TABLE[cube_index] === 0)
|
|
473
|
+
continue;
|
|
474
|
+
// Get triangles for this cube configuration
|
|
475
|
+
const tri_list = TRI_TABLE[cube_index];
|
|
476
|
+
const tri_len = tri_list.length;
|
|
477
|
+
// Create triangles
|
|
478
|
+
for (let tri_idx = 0; tri_idx < tri_len; tri_idx += 3) {
|
|
479
|
+
const v0 = get_vertex_on_edge(ix, iy, iz, tri_list[tri_idx], cube_values);
|
|
480
|
+
const v1 = get_vertex_on_edge(ix, iy, iz, tri_list[tri_idx + 1], cube_values);
|
|
481
|
+
const v2 = get_vertex_on_edge(ix, iy, iz, tri_list[tri_idx + 2], cube_values);
|
|
482
|
+
// Skip degenerate triangles
|
|
483
|
+
if (v0 !== v1 && v1 !== v2 && v0 !== v2) {
|
|
484
|
+
faces.push([v0, v1, v2]);
|
|
485
|
+
}
|
|
486
|
+
}
|
|
487
|
+
}
|
|
488
|
+
}
|
|
489
|
+
}
|
|
490
|
+
return { vertices, faces, normals };
|
|
491
|
+
}
|
|
492
|
+
// Compute per-vertex normals from faces using area-weighted averaging
|
|
493
|
+
// Uses fan triangulation for N-gon faces (quads, etc.)
|
|
494
|
+
export function compute_vertex_normals(vertices, faces) {
|
|
495
|
+
const normals = vertices.map(() => [0, 0, 0]);
|
|
496
|
+
for (const face of faces) {
|
|
497
|
+
// Validate face has at least 3 indices and all are within bounds
|
|
498
|
+
if (face.length < 3)
|
|
499
|
+
continue;
|
|
500
|
+
if (face.some((idx) => idx < 0 || idx >= vertices.length))
|
|
501
|
+
continue;
|
|
502
|
+
// Fan triangulation: for N vertices, process N-2 triangles (0,1,2), (0,2,3), ...
|
|
503
|
+
const v0 = vertices[face[0]];
|
|
504
|
+
for (let fan_idx = 1; fan_idx < face.length - 1; fan_idx++) {
|
|
505
|
+
const idx1 = face[fan_idx];
|
|
506
|
+
const idx2 = face[fan_idx + 1];
|
|
507
|
+
const v1 = vertices[idx1];
|
|
508
|
+
const v2 = vertices[idx2];
|
|
509
|
+
// Edge vectors
|
|
510
|
+
const e1 = [v1[0] - v0[0], v1[1] - v0[1], v1[2] - v0[2]];
|
|
511
|
+
const e2 = [v2[0] - v0[0], v2[1] - v0[1], v2[2] - v0[2]];
|
|
512
|
+
// Cross product (face normal * 2 * area)
|
|
513
|
+
const normal = [
|
|
514
|
+
e1[1] * e2[2] - e1[2] * e2[1],
|
|
515
|
+
e1[2] * e2[0] - e1[0] * e2[2],
|
|
516
|
+
e1[0] * e2[1] - e1[1] * e2[0],
|
|
517
|
+
];
|
|
518
|
+
// Add to the 3 vertices of this triangle
|
|
519
|
+
normals[face[0]][0] += normal[0];
|
|
520
|
+
normals[face[0]][1] += normal[1];
|
|
521
|
+
normals[face[0]][2] += normal[2];
|
|
522
|
+
normals[idx1][0] += normal[0];
|
|
523
|
+
normals[idx1][1] += normal[1];
|
|
524
|
+
normals[idx1][2] += normal[2];
|
|
525
|
+
normals[idx2][0] += normal[0];
|
|
526
|
+
normals[idx2][1] += normal[1];
|
|
527
|
+
normals[idx2][2] += normal[2];
|
|
528
|
+
}
|
|
529
|
+
}
|
|
530
|
+
// Normalize all normals
|
|
531
|
+
for (const normal of normals) {
|
|
532
|
+
const len = Math.hypot(normal[0], normal[1], normal[2]);
|
|
533
|
+
if (len > 0) {
|
|
534
|
+
normal[0] /= len;
|
|
535
|
+
normal[1] /= len;
|
|
536
|
+
normal[2] /= len;
|
|
537
|
+
}
|
|
538
|
+
}
|
|
539
|
+
return normals;
|
|
540
|
+
}
|
package/dist/math.d.ts
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
1
|
+
import type { LatticeParams, Pbc } from './structure/index';
|
|
2
|
+
export type Vec2 = [number, number];
|
|
3
|
+
export type Vec3 = [number, number, number];
|
|
4
|
+
export type Vec4 = [number, number, number, number];
|
|
5
|
+
export type Vec9 = [number, number, number, number, number, number, number, number, number];
|
|
6
|
+
export type Point2D = {
|
|
7
|
+
x: number;
|
|
8
|
+
y: number;
|
|
9
|
+
};
|
|
10
|
+
export type Point3D = Point2D & {
|
|
11
|
+
z: number;
|
|
12
|
+
};
|
|
13
|
+
export type Matrix3x3 = [Vec3, Vec3, Vec3];
|
|
14
|
+
export type Matrix4x4 = [Vec4, Vec4, Vec4, Vec4];
|
|
15
|
+
export type NdVector = number[];
|
|
16
|
+
export declare const is_finite_vec3_like: (values: ArrayLike<unknown> | undefined) => values is ArrayLike<number>;
|
|
17
|
+
export declare const finite_vec3_from_values: (values: ArrayLike<unknown> | undefined) => Vec3 | undefined;
|
|
18
|
+
export type Matrix4Tuple = [
|
|
19
|
+
number,
|
|
20
|
+
number,
|
|
21
|
+
number,
|
|
22
|
+
number,
|
|
23
|
+
number,
|
|
24
|
+
number,
|
|
25
|
+
number,
|
|
26
|
+
number,
|
|
27
|
+
number,
|
|
28
|
+
number,
|
|
29
|
+
number,
|
|
30
|
+
number,
|
|
31
|
+
number,
|
|
32
|
+
number,
|
|
33
|
+
number,
|
|
34
|
+
number
|
|
35
|
+
];
|
|
36
|
+
export declare function combinations<T>(arr: T[], k: number): T[][];
|
|
37
|
+
export declare const LOG_EPS = 1e-9;
|
|
38
|
+
export declare const EPS = 1e-10;
|
|
39
|
+
export declare const RAD_TO_DEG: number;
|
|
40
|
+
export declare const DEG_TO_RAD: number;
|
|
41
|
+
export declare const to_degrees: (radians: number) => number;
|
|
42
|
+
export declare const to_radians: (degrees: number) => number;
|
|
43
|
+
export declare function calc_lattice_params(matrix: Matrix3x3): LatticeParams & {
|
|
44
|
+
volume: number;
|
|
45
|
+
};
|
|
46
|
+
export declare const scale: <T extends NdVector>(vec: T, factor: number) => T;
|
|
47
|
+
export declare const euclidean_dist: (vec1: NdVector, vec2: NdVector) => number;
|
|
48
|
+
export declare function min_image_displacement(from: Vec3, to: Vec3, lattice_matrix: Matrix3x3, converters?: LatticeConverters, pbc?: Pbc): Vec3;
|
|
49
|
+
export declare const pbc_dist: (pos1: Vec3, pos2: Vec3, lattice_matrix: Matrix3x3, converters?: LatticeConverters, pbc?: Pbc) => number;
|
|
50
|
+
export declare function matrix_inverse_3x3(matrix: Matrix3x3): Matrix3x3;
|
|
51
|
+
export declare function mat3x3_vec3_multiply(matrix: Matrix3x3, vector: Vec3): Vec3;
|
|
52
|
+
export declare function add<T extends NdVector>(...vecs: T[]): T;
|
|
53
|
+
export declare function subtract<T extends NdVector>(vec1: T, vec2: T): T;
|
|
54
|
+
export declare function dot(vec1: NdVector, vec2: NdVector): number;
|
|
55
|
+
export declare function dot(vec1: NdVector[], vec2: NdVector): number[];
|
|
56
|
+
export declare function dot(vec1: NdVector[], vec2: NdVector[]): number[][];
|
|
57
|
+
export declare function to_voigt(tensor: number[][]): number[];
|
|
58
|
+
export declare function from_voigt(voigt: number[]): number[][];
|
|
59
|
+
export declare function vec9_to_mat3x3(flat_array: number[]): number[][];
|
|
60
|
+
export declare function tensor_to_flat_array(tensor: number[][]): number[];
|
|
61
|
+
export declare const transpose_3x3_matrix: (matrix: Matrix3x3) => Matrix3x3;
|
|
62
|
+
export declare function scale_lattice_matrix(orig_matrix: Matrix3x3, scaling_factors: Vec3): Matrix3x3;
|
|
63
|
+
export declare const create_frac_to_cart: (lattice: Matrix3x3) => (frac: Vec3) => Vec3;
|
|
64
|
+
export declare const create_cart_to_frac: (lattice: Matrix3x3) => (cart: Vec3) => Vec3;
|
|
65
|
+
export type LatticeConverters = {
|
|
66
|
+
cart_to_frac: (v: Vec3) => Vec3;
|
|
67
|
+
frac_to_cart: (v: Vec3) => Vec3;
|
|
68
|
+
reciprocal_axis_norms: Vec3;
|
|
69
|
+
};
|
|
70
|
+
export declare const create_lattice_converters: (lattice: Matrix3x3) => LatticeConverters;
|
|
71
|
+
export declare function cell_to_lattice_matrix(a: number, b: number, c: number, alpha: number, beta: number, gamma: number): Matrix3x3;
|
|
72
|
+
export declare function det_3x3(matrix: Matrix3x3): number;
|
|
73
|
+
export declare function get_coefficient_of_variation(values: number[]): number;
|
|
74
|
+
export declare function det_4x4(matrix: Matrix4x4): number;
|
|
75
|
+
export declare function det_nxn(matrix: number[][]): number;
|
|
76
|
+
export declare const cross_3d: (vec1: Vec3, vec2: Vec3) => Vec3;
|
|
77
|
+
export declare const lerp: (start: number, end: number, t: number) => number;
|
|
78
|
+
export declare const lerp_vec3: (start: Vec3, end: Vec3, t: number) => Vec3;
|
|
79
|
+
export declare const centered_frac: (val: number) => number;
|
|
80
|
+
export declare const vecs_equal: (vec_a?: Vec3, vec_b?: Vec3) => boolean;
|
|
81
|
+
export declare function normalize_vec3(vec: Vec3, fallback?: Vec3): Vec3;
|
|
82
|
+
export declare function compute_in_plane_basis(normal: Vec3): [Vec3, Vec3];
|
|
83
|
+
export declare function are_coplanar(points: number[][], tolerance?: number): boolean;
|
|
84
|
+
export declare function merge_coplanar_triangles(positions: Float32Array, tolerance?: number): Float32Array;
|
|
85
|
+
export declare function compute_bounding_box(vertices: Vec3[]): {
|
|
86
|
+
min: Vec3;
|
|
87
|
+
max: Vec3;
|
|
88
|
+
};
|
|
89
|
+
export declare function is_square_matrix(matrix: unknown, dim: number): boolean;
|
|
90
|
+
export declare function point_in_polygon(point_x: number, point_y: number, vertices: Vec2[]): boolean;
|
|
91
|
+
export declare function compute_bounding_box_2d(vertices: Vec2[]): {
|
|
92
|
+
min: Vec2;
|
|
93
|
+
max: Vec2;
|
|
94
|
+
width: number;
|
|
95
|
+
height: number;
|
|
96
|
+
};
|
|
97
|
+
export declare function polygon_centroid(vertices: Vec2[]): Vec2;
|
|
98
|
+
export declare function solve_linear_system(A: number[][], // NxN coefficient matrix
|
|
99
|
+
b: number[]): number[] | null;
|
|
100
|
+
export declare const cross_2d: (origin: Vec2, point_a: Vec2, point_b: Vec2) => number;
|
|
101
|
+
export declare function convex_hull_2d(points: Vec2[]): Vec2[];
|