matterviz 0.4.1 → 0.4.2
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 +10 -4
- package/dist/FilePicker.svelte +12 -14
- package/dist/Icon.svelte +7 -4
- package/dist/MillerIndexInput.svelte +2 -2
- package/dist/app.css +53 -0
- package/dist/brillouin/BrillouinZone.svelte +75 -85
- package/dist/brillouin/BrillouinZone.svelte.d.ts +5 -7
- package/dist/brillouin/BrillouinZoneControls.svelte +3 -6
- package/dist/brillouin/BrillouinZoneExportPane.svelte +18 -14
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +6 -10
- package/dist/brillouin/BrillouinZoneScene.svelte +26 -39
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
- package/dist/chempot-diagram/ChemPotDiagram.svelte +33 -38
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +62 -74
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +511 -547
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/async-compute.svelte.js +1 -1
- package/dist/chempot-diagram/controls-state.svelte.js +1 -1
- package/dist/colors/index.d.ts +0 -4
- package/dist/colors/index.js +19 -20
- package/dist/composition/BarChart.svelte +37 -31
- package/dist/composition/BubbleChart.svelte +17 -17
- package/dist/composition/Composition.svelte +7 -11
- package/dist/composition/Formula.svelte +18 -25
- package/dist/composition/FormulaFilter.svelte +92 -95
- package/dist/composition/PieChart.svelte +55 -41
- package/dist/composition/format.js +1 -1
- package/dist/composition/index.d.ts +2 -0
- package/dist/composition/index.js +14 -0
- package/dist/composition/parse.d.ts +2 -2
- package/dist/composition/parse.js +11 -10
- package/dist/constants.js +11 -9
- package/dist/convex-hull/ConvexHull.svelte +12 -15
- package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull2D.svelte +93 -92
- package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull3D.svelte +109 -140
- package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull4D.svelte +75 -94
- package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHullChrome.svelte +36 -40
- package/dist/convex-hull/ConvexHullControls.svelte +46 -48
- package/dist/convex-hull/ConvexHullStats.svelte +193 -195
- package/dist/convex-hull/ConvexHullTooltip.svelte +5 -12
- package/dist/convex-hull/GasPressureControls.svelte +5 -12
- package/dist/convex-hull/StructurePopup.svelte +17 -21
- package/dist/convex-hull/StructurePopup.svelte.d.ts +2 -0
- package/dist/convex-hull/TemperatureSlider.svelte +4 -10
- package/dist/convex-hull/canvas-interactions.svelte.js +2 -1
- package/dist/convex-hull/helpers.d.ts +8 -10
- package/dist/convex-hull/helpers.js +36 -36
- package/dist/convex-hull/hull-state.svelte.d.ts +1 -1
- package/dist/convex-hull/thermodynamics.js +18 -17
- package/dist/coordination/CoordinationBarPlot.svelte +38 -33
- package/dist/coordination/CoordinationBarPlot.svelte.d.ts +1 -1
- package/dist/coordination/calc-coordination.d.ts +1 -1
- package/dist/coordination/calc-coordination.js +28 -25
- package/dist/element/BohrAtom.svelte +5 -8
- package/dist/element/ElementHeading.svelte +4 -1
- package/dist/element/ElementPhoto.svelte +11 -9
- package/dist/element/ElementStats.svelte +12 -10
- package/dist/element/ElementTile.svelte +24 -29
- package/dist/element/Nucleus.svelte +4 -2
- package/dist/element/data.d.ts +1 -2
- package/dist/element/helpers.d.ts +4 -0
- package/dist/element/helpers.js +18 -0
- package/dist/element/index.d.ts +1 -4
- package/dist/element/index.js +3 -18
- package/dist/feedback/DragOverlay.svelte +5 -5
- package/dist/feedback/DragOverlay.svelte.d.ts +2 -2
- package/dist/feedback/StatusMessage.svelte +7 -4
- package/dist/fermi-surface/FermiSlice.svelte +21 -18
- package/dist/fermi-surface/FermiSurface.svelte +14 -22
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +5 -7
- package/dist/fermi-surface/FermiSurfaceControls.svelte +6 -20
- package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceScene.svelte +37 -64
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +9 -6
- package/dist/fermi-surface/compute.js +3 -3
- package/dist/fermi-surface/parse.js +22 -24
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +109 -148
- package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +2 -2
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +9 -7
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +1 -1
- package/dist/heatmap-matrix/index.d.ts +5 -0
- package/dist/icons.d.ts +4 -0
- package/dist/icons.js +4 -0
- package/dist/io/ExportPane.svelte +10 -6
- package/dist/io/decompress.d.ts +2 -1
- package/dist/io/decompress.js +22 -35
- package/dist/io/export.d.ts +4 -0
- package/dist/io/export.js +5 -1
- package/dist/io/fetch.d.ts +0 -3
- package/dist/io/fetch.js +0 -11
- package/dist/io/index.d.ts +0 -1
- package/dist/io/index.js +2 -9
- package/dist/io/is-binary.d.ts +9 -0
- package/dist/io/is-binary.js +45 -1
- package/dist/io/url-drop.js +13 -25
- package/dist/isosurface/Isosurface.svelte +17 -23
- package/dist/isosurface/IsosurfaceControls.svelte +37 -42
- package/dist/isosurface/parse-vaspwave.d.ts +3 -0
- package/dist/isosurface/parse-vaspwave.js +138 -0
- package/dist/isosurface/parse.js +6 -6
- package/dist/labels.d.ts +6 -2
- package/dist/labels.js +43 -13
- package/dist/layout/FullscreenButton.svelte +2 -1
- package/dist/layout/FullscreenToggle.svelte +10 -4
- package/dist/layout/InfoCard.svelte +7 -18
- package/dist/layout/InfoTag.svelte +1 -3
- package/dist/layout/NumberRangeInput.svelte +46 -0
- package/dist/layout/NumberRangeInput.svelte.d.ts +12 -0
- package/dist/layout/PropertyFilter.svelte +2 -6
- package/dist/layout/SettingsSection.svelte +21 -17
- package/dist/layout/SubpageGrid.svelte +3 -1
- package/dist/layout/ViewerChrome.svelte +9 -10
- package/dist/layout/ViewerChrome.svelte.d.ts +2 -1
- package/dist/layout/fullscreen.js +3 -5
- package/dist/layout/fullscreen.svelte.js +1 -2
- package/dist/layout/index.d.ts +1 -0
- package/dist/layout/index.js +1 -0
- package/dist/layout/json-tree/JsonNode.svelte +8 -11
- package/dist/layout/json-tree/JsonTree.svelte +53 -77
- package/dist/layout/json-tree/JsonValue.svelte +7 -15
- package/dist/layout/json-tree/utils.js +14 -23
- package/dist/math.d.ts +2 -0
- package/dist/math.js +19 -0
- package/dist/overlays/ContextMenu.svelte +4 -2
- package/dist/overlays/CopyButton.svelte +11 -5
- package/dist/overlays/DragControlTab.svelte +6 -1
- package/dist/overlays/DraggablePane.svelte +81 -26
- package/dist/overlays/DraggablePane.svelte.d.ts +1 -0
- package/dist/overlays/GlassChip.svelte +30 -0
- package/dist/overlays/GlassChip.svelte.d.ts +8 -0
- package/dist/overlays/InfoPaneCards.svelte +11 -23
- package/dist/overlays/index.d.ts +7 -0
- package/dist/overlays/index.js +26 -0
- package/dist/overlays/portal.d.ts +2 -0
- package/dist/overlays/portal.js +14 -0
- package/dist/periodic-table/PeriodicTable.svelte +113 -145
- package/dist/periodic-table/PeriodicTable.svelte.d.ts +5 -3
- package/dist/periodic-table/PeriodicTableControls.svelte +11 -63
- package/dist/periodic-table/TableInset.svelte +9 -4
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +50 -71
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -8
- package/dist/phase-diagram/PhaseDiagramControls.svelte +70 -94
- package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +1 -1
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +2 -1
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte +12 -12
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte +54 -58
- package/dist/phase-diagram/TdbInfoPanel.svelte +21 -15
- package/dist/phase-diagram/build-diagram.js +3 -3
- package/dist/phase-diagram/diagram-input.d.ts +1 -2
- package/dist/phase-diagram/parse.js +15 -15
- package/dist/phase-diagram/svg-to-diagram.js +21 -15
- package/dist/phase-diagram/utils.js +2 -3
- package/dist/plot/bar/BarPlot.svelte +430 -391
- package/dist/plot/bar/BarPlot.svelte.d.ts +2 -0
- package/dist/plot/bar/BarPlotControls.svelte +1 -3
- package/dist/plot/bar/BarPlotControls.svelte.d.ts +4 -6
- package/dist/plot/bar/SpacegroupBarPlot.svelte +29 -36
- package/dist/plot/bar/data.d.ts +5 -4
- package/dist/plot/bar/data.js +2 -1
- package/dist/plot/box/BoxPlot.svelte +301 -209
- package/dist/plot/box/BoxPlot.svelte.d.ts +2 -0
- package/dist/plot/box/Violin.svelte.d.ts +1 -0
- package/dist/plot/box/box-plot.js +1 -1
- package/dist/plot/core/auto-place.js +1 -1
- package/dist/plot/core/axis-utils.d.ts +12 -7
- package/dist/plot/core/axis-utils.js +48 -48
- package/dist/plot/core/components/AxisLabel.svelte +82 -20
- package/dist/plot/core/components/AxisLabel.svelte.d.ts +1 -0
- package/dist/plot/core/components/ColorBar.svelte +101 -106
- package/dist/plot/core/components/ColorScaleSelect.svelte +1 -1
- package/dist/plot/core/components/FillArea.svelte +10 -17
- package/dist/plot/core/components/HierarchyControls.svelte +249 -0
- package/dist/plot/{sunburst/SunburstControls.svelte.d.ts → core/components/HierarchyControls.svelte.d.ts} +12 -8
- package/dist/plot/core/components/InteractiveAxisLabel.svelte +1 -1
- package/dist/plot/core/components/InteractiveAxisLabel.svelte.d.ts +1 -1
- package/dist/plot/core/components/Line.svelte +18 -9
- package/dist/plot/core/components/Line.svelte.d.ts +2 -0
- package/dist/plot/core/components/PlotAxis.svelte +40 -17
- package/dist/plot/core/components/PlotControls.svelte +65 -41
- package/dist/plot/core/components/PlotLegend.svelte +31 -35
- package/dist/plot/core/components/PlotMarginals.svelte +616 -0
- package/dist/plot/core/components/PlotMarginals.svelte.d.ts +15 -0
- package/dist/plot/core/components/PlotTooltip.svelte +1 -1
- package/dist/plot/core/components/PortalSelect.svelte +4 -8
- package/dist/plot/core/components/ReferenceLine.svelte +27 -24
- package/dist/plot/core/components/ReferenceLine3D.svelte +54 -57
- package/dist/plot/core/components/ReferencePlane.svelte +7 -8
- package/dist/plot/core/components/ZeroLines.svelte +4 -8
- package/dist/plot/core/components/ZoomRect.svelte +1 -2
- package/dist/plot/core/components/index.d.ts +1 -0
- package/dist/plot/core/components/index.js +1 -0
- package/dist/plot/core/data-cleaning-signal.d.ts +46 -0
- package/dist/plot/core/data-cleaning-signal.js +467 -0
- package/dist/plot/core/data-cleaning.d.ts +2 -42
- package/dist/plot/core/data-cleaning.js +27 -474
- package/dist/plot/core/data-transform.js +9 -5
- package/dist/plot/core/fill-utils.d.ts +3 -1
- package/dist/plot/core/fill-utils.js +28 -6
- package/dist/plot/core/index.d.ts +1 -0
- package/dist/plot/core/index.js +1 -0
- package/dist/plot/core/interactions.js +0 -2
- package/dist/plot/core/layout.d.ts +3 -1
- package/dist/plot/core/layout.js +22 -13
- package/dist/plot/core/marginals.d.ts +170 -0
- package/dist/plot/core/marginals.js +436 -0
- package/dist/plot/core/reference-line.js +1 -1
- package/dist/plot/core/scales.d.ts +23 -0
- package/dist/plot/core/scales.js +39 -13
- package/dist/plot/core/types/fills.d.ts +101 -0
- package/dist/plot/core/types/fills.js +15 -0
- package/dist/plot/core/types/plot-3d.d.ts +87 -0
- package/dist/plot/core/types/plot-3d.js +4 -0
- package/dist/plot/core/types/reference-lines.d.ts +140 -0
- package/dist/plot/core/types/reference-lines.js +9 -0
- package/dist/plot/core/types.d.ts +29 -324
- package/dist/plot/core/types.js +23 -20
- package/dist/plot/core/utils/hierarchy-chart.d.ts +51 -0
- package/dist/plot/core/utils/hierarchy-chart.js +179 -0
- package/dist/plot/core/utils/hierarchy-labels.d.ts +20 -0
- package/dist/plot/core/utils/hierarchy-labels.js +99 -0
- package/dist/plot/core/utils/label-placement.js +2 -2
- package/dist/plot/histogram/Histogram.svelte +304 -325
- package/dist/plot/histogram/Histogram.svelte.d.ts +7 -7
- package/dist/plot/histogram/HistogramControls.svelte +30 -28
- package/dist/plot/histogram/histogram.d.ts +31 -0
- package/dist/plot/histogram/histogram.js +70 -0
- package/dist/plot/histogram/index.d.ts +1 -0
- package/dist/plot/histogram/index.js +1 -0
- package/dist/plot/index.d.ts +1 -0
- package/dist/plot/index.js +1 -0
- package/dist/plot/sankey/Sankey.svelte +78 -69
- package/dist/plot/sankey/Sankey.svelte.d.ts +2 -2
- package/dist/plot/sankey/SankeyControls.svelte +22 -16
- package/dist/plot/scatter/BinnedScatterPlot.svelte +263 -109
- package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +7 -0
- package/dist/plot/scatter/ElementScatter.svelte +4 -1
- package/dist/plot/scatter/ScatterPlot.svelte +477 -385
- package/dist/plot/scatter/ScatterPlot.svelte.d.ts +2 -0
- package/dist/plot/scatter/ScatterPlotControls.svelte +18 -19
- package/dist/plot/scatter/ScatterPlotControls.svelte.d.ts +1 -1
- package/dist/plot/scatter/ScatterPoint.svelte +16 -9
- package/dist/plot/scatter/binned-scatter-types.d.ts +3 -2
- package/dist/plot/scatter/binned-scatter-types.js +6 -1
- package/dist/plot/scatter/scatter-data.d.ts +1 -1
- package/dist/plot/scatter/scatter-data.js +8 -7
- package/dist/plot/scatter-3d/ScatterPlot3D.svelte +25 -34
- package/dist/plot/scatter-3d/ScatterPlot3D.svelte.d.ts +2 -2
- package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte +8 -5
- package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte +113 -116
- package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte.d.ts +2 -2
- package/dist/plot/scatter-3d/Surface3D.svelte +4 -13
- package/dist/plot/sunburst/Sunburst.svelte +251 -329
- package/dist/plot/sunburst/Sunburst.svelte.d.ts +2 -2
- package/dist/plot/sunburst/index.d.ts +1 -1
- package/dist/plot/sunburst/index.js +2 -1
- package/dist/plot/sunburst/render.d.ts +2 -2
- package/dist/plot/sunburst/render.js +47 -22
- package/dist/plot/sunburst/sunburst.d.ts +5 -1
- package/dist/plot/sunburst/sunburst.js +10 -3
- package/dist/plot/treemap/Treemap.svelte +907 -0
- package/dist/plot/treemap/Treemap.svelte.d.ts +84 -0
- package/dist/plot/treemap/index.d.ts +3 -0
- package/dist/plot/treemap/index.js +4 -0
- package/dist/plot/treemap/treemap.d.ts +26 -0
- package/dist/plot/treemap/treemap.js +99 -0
- package/dist/rdf/RdfPlot.svelte +22 -26
- package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
- package/dist/rdf/calc-rdf.js +4 -8
- package/dist/sanitize.js +1 -1
- package/dist/scene/bind-renderer.svelte.js +14 -6
- package/dist/settings.d.ts +19 -9
- package/dist/settings.js +77 -50
- package/dist/spectral/Bands.svelte +223 -230
- package/dist/spectral/BandsAndDos.svelte +11 -9
- package/dist/spectral/BrillouinBandsDos.svelte +19 -27
- package/dist/spectral/Dos.svelte +70 -73
- package/dist/spectral/helpers.d.ts +3 -3
- package/dist/spectral/helpers.js +25 -35
- package/dist/state.svelte.js +5 -18
- package/dist/structure/Arrow.svelte +5 -18
- package/dist/structure/ArrowInstances.svelte +160 -0
- package/dist/structure/ArrowInstances.svelte.d.ts +16 -0
- package/dist/structure/AtomLegend.svelte +115 -75
- package/dist/structure/AtomLegend.svelte.d.ts +1 -1
- package/dist/structure/Bond.svelte +31 -23
- package/dist/structure/CanvasTooltip.svelte +15 -3
- package/dist/structure/CellSelect.svelte +11 -26
- package/dist/structure/Cylinder.svelte +24 -40
- package/dist/structure/InstancedAtoms.svelte +114 -0
- package/dist/structure/InstancedAtoms.svelte.d.ts +15 -0
- package/dist/structure/Lattice.svelte +85 -149
- package/dist/structure/SiteLabels.svelte +122 -0
- package/dist/structure/SiteLabels.svelte.d.ts +18 -0
- package/dist/structure/Structure.svelte +473 -419
- package/dist/structure/Structure.svelte.d.ts +4 -2
- package/dist/structure/StructureCarousel.svelte +630 -0
- package/dist/structure/StructureCarousel.svelte.d.ts +19 -0
- package/dist/structure/StructureControls.svelte +157 -399
- package/dist/structure/StructureControls.svelte.d.ts +1 -1
- package/dist/structure/StructureExportPane.svelte +17 -21
- package/dist/structure/StructureInfoPane.svelte +72 -66
- package/dist/structure/StructureInfoPane.svelte.d.ts +1 -1
- package/dist/structure/StructureScene.svelte +467 -476
- package/dist/structure/StructureScene.svelte.d.ts +3 -1
- package/dist/structure/StructureViewport.svelte +386 -0
- package/dist/structure/StructureViewport.svelte.d.ts +63 -0
- package/dist/structure/atom-label-placement.d.ts +16 -12
- package/dist/structure/atom-label-placement.js +70 -37
- package/dist/structure/atom-properties.d.ts +2 -0
- package/dist/structure/atom-properties.js +104 -38
- package/dist/structure/bonding.d.ts +10 -3
- package/dist/structure/bonding.js +84 -28
- package/dist/structure/edit-history.d.ts +6 -0
- package/dist/structure/edit-history.js +27 -0
- package/dist/structure/export.d.ts +1 -0
- package/dist/structure/export.js +39 -31
- package/dist/structure/format-detect.d.ts +1 -0
- package/dist/structure/format-detect.js +22 -0
- package/dist/structure/geometry.d.ts +9 -0
- package/dist/structure/geometry.js +27 -0
- package/dist/structure/index.d.ts +16 -1
- package/dist/structure/index.js +13 -2
- package/dist/structure/measure.d.ts +1 -1
- package/dist/structure/measure.js +6 -12
- package/dist/structure/parse.d.ts +2 -1
- package/dist/structure/parse.js +243 -222
- package/dist/structure/partial-occupancy.js +4 -2
- package/dist/structure/pbc.js +78 -98
- package/dist/structure/polyhedra.d.ts +0 -1
- package/dist/structure/polyhedra.js +3 -18
- package/dist/structure/supercell.d.ts +1 -2
- package/dist/structure/supercell.js +7 -13
- package/dist/symmetry/SymmetryElements.svelte +11 -15
- package/dist/symmetry/SymmetryStats.svelte +56 -68
- package/dist/symmetry/WyckoffTable.svelte +5 -24
- package/dist/symmetry/cell-transform.js +1 -0
- package/dist/symmetry/index.d.ts +1 -0
- package/dist/symmetry/index.js +8 -2
- package/dist/symmetry/spacegroups.js +3 -2
- package/dist/table/HeatmapTable.svelte +1102 -365
- package/dist/table/HeatmapTable.svelte.d.ts +12 -2
- package/dist/table/ToggleMenu.svelte +5 -12
- package/dist/table/index.d.ts +21 -6
- package/dist/table/index.js +34 -21
- package/dist/theme/ThemeControl.svelte +16 -8
- package/dist/theme/index.d.ts +1 -5
- package/dist/theme/index.js +4 -10
- package/dist/theme/themes.mjs +14 -7
- package/dist/tooltip/KCoords.svelte +4 -1
- package/dist/tooltip/TooltipContent.svelte +2 -5
- package/dist/trajectory/Trajectory.svelte +515 -308
- package/dist/trajectory/Trajectory.svelte.d.ts +1 -1
- package/dist/trajectory/TrajectoryError.svelte +11 -8
- package/dist/trajectory/TrajectoryExportPane.svelte +14 -31
- package/dist/trajectory/TrajectoryInfoPane.svelte +85 -97
- package/dist/trajectory/extract.js +56 -34
- package/dist/trajectory/format-detect.js +11 -9
- package/dist/trajectory/frame-reader.d.ts +2 -0
- package/dist/trajectory/frame-reader.js +33 -29
- package/dist/trajectory/helpers.d.ts +2 -0
- package/dist/trajectory/helpers.js +18 -7
- package/dist/trajectory/index.d.ts +1 -0
- package/dist/trajectory/index.js +3 -0
- package/dist/trajectory/parse/h5-utils.d.ts +13 -0
- package/dist/trajectory/parse/h5-utils.js +109 -0
- package/dist/trajectory/parse/hdf5.d.ts +1 -1
- package/dist/trajectory/parse/hdf5.js +116 -106
- package/dist/trajectory/parse/index.d.ts +2 -3
- package/dist/trajectory/parse/index.js +17 -20
- package/dist/trajectory/parse/lammps.js +8 -12
- package/dist/trajectory/parse/vasp.js +10 -7
- package/dist/trajectory/parse/vaspout-electronic.d.ts +13 -0
- package/dist/trajectory/parse/vaspout-electronic.js +207 -0
- package/dist/trajectory/parse/vaspout-h5.d.ts +5 -0
- package/dist/trajectory/parse/vaspout-h5.js +284 -0
- package/dist/trajectory/parse/xyz.js +11 -7
- package/dist/trajectory/plotting.d.ts +8 -9
- package/dist/trajectory/plotting.js +99 -27
- package/dist/utils.d.ts +3 -0
- package/dist/utils.js +7 -0
- package/dist/xrd/XrdPlot.svelte +47 -61
- package/dist/xrd/broadening.js +2 -1
- package/dist/xrd/calc-xrd.js +2 -4
- package/dist/xrd/parse.d.ts +0 -1
- package/dist/xrd/parse.js +56 -73
- package/package.json +61 -33
- package/dist/api/mp.d.ts +0 -6
- package/dist/api/mp.js +0 -22
- package/dist/plot/sunburst/SunburstControls.svelte +0 -200
package/dist/EmptyState.svelte
CHANGED
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@@ -2,7 +2,11 @@
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2
2
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import type { Snippet } from 'svelte'
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3
3
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import type { HTMLAttributes } from 'svelte/elements'
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let {
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+
let {
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message,
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children,
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...rest
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}: {
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// Simple text message to display. Ignored if children snippet is provided.
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message?: string
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// Custom content to render. Takes precedence over message prop.
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@@ -10,7 +14,7 @@
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10
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} & HTMLAttributes<HTMLDivElement> = $props()
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</script>
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-
<div {...rest} class=
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+
<div {...rest} class={[`empty-state`, rest.class]}>
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14
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{#if children}
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{@render children()}
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{:else if message}
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@@ -34,10 +38,12 @@
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.empty-state :global(.status-message) {
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--status-message-border: none; /* Remove inner border from StatusMessage */
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}
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-
.empty-state > :global(:is(p, h3, ul, strong)),
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+
.empty-state > :global(:is(p, h3, ul, strong)),
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.empty-state > .message {
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max-width: var(--empty-state-max-width, 500px);
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}
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-
.empty-state :global(p),
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+
.empty-state :global(p),
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+
.empty-state > .message {
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color: var(--text-color-muted);
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margin: 0;
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}
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package/dist/FilePicker.svelte
CHANGED
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@@ -137,9 +137,9 @@
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class:active={is_active}
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onclick={() => category && toggle_filter(`category`, category)}
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onkeydown={(evt) =>
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(evt.key === `Enter` || evt.key === ` `) &&
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+
category &&
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+
toggle_filter(`category`, category)}
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role="button"
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tabindex="0"
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aria-pressed={is_active}
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@@ -148,8 +148,7 @@
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{category}
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</span>
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{/each}
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-
{#if show_category_filters && uniq_categories.length > 0 &&
|
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152
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-
uniq_formats.length > 0}
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+
{#if show_category_filters && uniq_categories.length > 0 && uniq_formats.length > 0}
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<span class="divider"></span>
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{/if}
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@@ -160,15 +159,13 @@
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class:active={is_active}
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onclick={() => toggle_filter(`type`, format)}
|
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onkeydown={(evt) =>
|
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+
(evt.key === `Enter` || evt.key === ` `) && toggle_filter(`type`, format)}
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role="button"
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tabindex="0"
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{@attach tooltip({ content: `Filter to show only ${format.toUpperCase()} files` })}
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>
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<span
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style:background-color={file_type_colors[format]}
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-
></span> {format.toUpperCase()}
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+
<span class="format-circle" style:background-color={file_type_colors[format]}></span>
|
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+
{format.toUpperCase()}
|
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</span>
|
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{/each}
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|
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@@ -176,7 +173,7 @@
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<button
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|
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{@attach tooltip({ content: `Clear all filters` })}
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class="clear-filter"
|
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onclick={() => [active_category_filter, active_type_filter] = [null, null]}
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+
onclick={() => ([active_category_filter, active_type_filter] = [null, null])}
|
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>
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✕
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</button>
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@@ -222,14 +219,15 @@
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role="button"
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tabindex="0"
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title={on_click
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-
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+
? `Click to load or drag this ${base_type.toUpperCase()} file`
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: `Drag this ${base_type.toUpperCase()} file`}
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>
|
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{#if file.label}
|
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<span
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class="file-type-badge"
|
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style:background-color={file_type_colors[base_type] ?? `rgba(128,128,128,0.8)`}
|
|
232
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-
|
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229
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+
>{base_type.toUpperCase()}</span
|
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230
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+
>
|
|
233
231
|
{/if}
|
|
234
232
|
<div class="file-name">
|
|
235
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{file.category ? `${file.category_icon} ` : ``}{file.label ?? file.name}
|
package/dist/Icon.svelte
CHANGED
|
@@ -3,10 +3,13 @@
|
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|
3
3
|
import { ICON_DATA, type IconName } from './icons'
|
|
4
4
|
|
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5
5
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type IconData = { path: string; viewBox: string; stroke?: string }
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6
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let {
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7
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9
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6
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let {
|
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7
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icon,
|
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8
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path,
|
|
9
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viewBox = `0 0 24 24`,
|
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10
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+
stroke,
|
|
11
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+
...rest
|
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12
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+
}: { icon?: IconName } & Partial<IconData> & SVGAttributes<SVGSVGElement> = $props()
|
|
10
13
|
|
|
11
14
|
const data: IconData = $derived.by(() => {
|
|
12
15
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if (path) return { path, viewBox, stroke }
|
|
@@ -20,7 +20,7 @@
|
|
|
20
20
|
}
|
|
21
21
|
// Fall back to compact single-digit format: "001", "-101"
|
|
22
22
|
const compact = input.replaceAll(/\s+/g, ``)
|
|
23
|
-
const match = compact.match(/^(
|
|
23
|
+
const match = compact.match(/^(?<h>-?\d)(?<k>-?\d)(?<l>-?\d)$/)
|
|
24
24
|
if (match) return [Number(match[1]), Number(match[2]), Number(match[3])] as Vec3
|
|
25
25
|
return null
|
|
26
26
|
}
|
|
@@ -53,7 +53,7 @@
|
|
|
53
53
|
font-size: 0.85em;
|
|
54
54
|
}
|
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55
55
|
input {
|
|
56
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-
width:
|
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+
width: 5.5em;
|
|
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57
|
padding: 0.15em 0.3em;
|
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58
58
|
border: 1px solid var(--border-color, #ccc);
|
|
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59
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border-radius: 4px;
|
package/dist/app.css
CHANGED
|
@@ -18,6 +18,13 @@
|
|
|
18
18
|
--sms-selected-bg: light-dark(rgba(0, 0, 0, 0.08), rgba(255, 255, 255, 0.15));
|
|
19
19
|
--border-radius: 3pt;
|
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20
20
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/* Single source of truth for viewer control-button icon size, shared by all viewer chromes
|
|
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(Structure/Brillouin/Fermi/ConvexHull/Trajectory). Scales with the container but is capped so
|
|
23
|
+
toolbar icons don't grow oversized in fullscreen. Uses rem (not em) so the size is consistent
|
|
24
|
+
across viewers regardless of their local font-size (e.g. Trajectory's controls run at 0.85em).
|
|
25
|
+
Override per viewer by setting this on its wrapper. */
|
|
26
|
+
--ctrl-btn-icon-size: clamp(0.7rem, 2cqmin, 0.85rem);
|
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|
|
21
28
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/* App-wide overlay stack: controls < fullscreen/nav < dialogs < floating options.
|
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22
29
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These must exceed Threlte HTML overlays, which use very high z-index values. */
|
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23
30
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--z-index-overlay-controls: 100000000;
|
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@@ -204,6 +211,52 @@
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211
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input:is([type='checkbox'], [type='radio'], [type='range'], [type='color']) {
|
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|
border: none;
|
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|
}
|
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214
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input[type='range'] {
|
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|
+
--range-track-bg: var(--range-track-bg-override, var(--surface-bg, #2a2f3a));
|
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|
+
--range-track-border: var(--range-track-border-override, var(--border-color, #404040));
|
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|
+
--range-thumb-bg: var(--range-thumb-bg-override, var(--accent-color, #4a9eff));
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+
-webkit-appearance: none;
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|
+
appearance: none;
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+
background: transparent;
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+
accent-color: var(--range-thumb-bg);
|
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cursor: pointer;
|
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+
}
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+
input[type='range']::-webkit-slider-runnable-track {
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height: var(--range-track-height, 0.45rem);
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border-radius: 999px;
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background: var(--range-track-bg);
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box-shadow: inset 0 0 0 1px var(--range-track-border);
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+
}
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input[type='range']::-webkit-slider-thumb {
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-webkit-appearance: none;
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+
inline-size: var(--range-thumb-size, 0.9rem);
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block-size: var(--range-thumb-size, 0.9rem);
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+
margin-top: calc(
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+
(var(--range-track-height, 0.45rem) - var(--range-thumb-size, 0.9rem)) / 2
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+
);
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border-radius: 50%;
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background: var(--range-thumb-bg);
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|
+
box-shadow: 0 0 0 2px var(--surface-bg, #1f242d);
|
|
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|
+
}
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|
+
input[type='range']::-moz-range-track {
|
|
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|
+
height: var(--range-track-height, 0.45rem);
|
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+
border-radius: 999px;
|
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|
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background: var(--range-track-bg);
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box-shadow: inset 0 0 0 1px var(--range-track-border);
|
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|
+
}
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input[type='range']::-moz-range-progress {
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|
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|
+
height: var(--range-track-height, 0.45rem);
|
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border-radius: 999px;
|
|
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|
+
background: var(--range-thumb-bg);
|
|
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+
}
|
|
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input[type='range']::-moz-range-thumb {
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+
inline-size: var(--range-thumb-size, 0.9rem);
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|
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block-size: var(--range-thumb-size, 0.9rem);
|
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|
+
border: 0;
|
|
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|
+
border-radius: 50%;
|
|
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|
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background: var(--range-thumb-bg);
|
|
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|
+
box-shadow: 0 0 0 2px var(--surface-bg, #1f242d);
|
|
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|
+
}
|
|
207
260
|
input[type='number'] {
|
|
208
261
|
min-width: 40px;
|
|
209
262
|
width: auto;
|
|
@@ -53,7 +53,7 @@
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|
|
53
53
|
surface_color = $bindable(`#4488ff`),
|
|
54
54
|
surface_opacity = $bindable(0.3),
|
|
55
55
|
edge_color = $bindable(`#000000`),
|
|
56
|
-
edge_width = $bindable(0.
|
|
56
|
+
edge_width = $bindable(0.002),
|
|
57
57
|
show_vectors = $bindable(true),
|
|
58
58
|
vector_scale = $bindable(1.0),
|
|
59
59
|
camera_projection = $bindable(`perspective`),
|
|
@@ -91,72 +91,68 @@
|
|
|
91
91
|
on_point_hover,
|
|
92
92
|
on_hover,
|
|
93
93
|
...rest
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156
|
-
// Deprecated alias for on_point_hover (honored when on_point_hover is unset)
|
|
157
|
-
on_hover?: (data: BZHoverData | null) => void
|
|
158
|
-
}
|
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159
|
-
& HTMLAttributes<HTMLDivElement> = $props()
|
|
94
|
+
}: {
|
|
95
|
+
structure?: Crystal
|
|
96
|
+
bz_order?: number
|
|
97
|
+
bz_data?: BrillouinZoneData
|
|
98
|
+
controls_open?: boolean
|
|
99
|
+
info_pane_open?: boolean
|
|
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|
+
surface_color?: string
|
|
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|
+
surface_opacity?: number
|
|
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|
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edge_color?: string
|
|
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|
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edge_width?: number
|
|
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|
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show_vectors?: boolean
|
|
105
|
+
vector_scale?: number
|
|
106
|
+
camera_projection?: CameraProjection
|
|
107
|
+
// Irreducible BZ options
|
|
108
|
+
show_ibz?: boolean
|
|
109
|
+
ibz_color?: string
|
|
110
|
+
ibz_opacity?: number
|
|
111
|
+
ibz_data?: IrreducibleBZData | null
|
|
112
|
+
// Controls visibility configuration.
|
|
113
|
+
// - 'always': controls always visible
|
|
114
|
+
// - 'hover': controls visible on component hover (default)
|
|
115
|
+
// - 'never': controls never visible
|
|
116
|
+
// - object: { mode, hidden, style } for fine-grained control
|
|
117
|
+
//
|
|
118
|
+
// Control names: 'filename', 'fullscreen', 'info-pane', 'export-pane', 'controls'
|
|
119
|
+
show_controls?: ShowControlsProp
|
|
120
|
+
fullscreen?: boolean
|
|
121
|
+
width?: number
|
|
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|
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height?: number
|
|
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wrapper?: HTMLDivElement
|
|
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|
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png_dpi?: number
|
|
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hovered?: boolean
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dragover?: boolean
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allow_file_drop?: boolean
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fullscreen_toggle?: FullscreenToggleProp
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data_url?: string
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on_file_drop?: (content: string | ArrayBuffer, filename: string) => void
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spinner_props?: ComponentProps<typeof Spinner>
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loading?: boolean
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error_msg?: string
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structure_string?: string
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// K-path points in Cartesian reciprocal space coordinates (not fractional coords)
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// Should be computed using the reciprocal lattice matrix (includes 2π factor)
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k_path_points?: Vec3[]
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// K-path labels with positions in Cartesian reciprocal space coordinates
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// Each position should match a corresponding point in k_path_points
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k_path_labels?: { position: Vec3; label: string | null }[]
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// Currently hovered k-point in Cartesian reciprocal space coordinates
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hovered_k_point?: Vec3 | null
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// Index of the currently hovered q-point in the band structure
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hovered_qpoint_index?: number | null
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// Called with the q-point index when the user hovers the k-path in the BZ (null on leave)
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on_kpath_hover?: (qpoint_index: number | null) => void
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children?: Snippet<[{ structure?: Crystal; bz_data?: BrillouinZoneData }]>
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tooltip_config?: BZTooltipProp
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on_file_load?: (data: BZHandlerData) => void
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on_error?: (data: BZHandlerData) => void
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on_fullscreen_change?: (data: BZHandlerData) => void
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on_point_hover?: (data: BZHoverData | null) => void
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// Deprecated alias for on_point_hover (honored when on_point_hover is unset)
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on_hover?: (data: BZHoverData | null) => void
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} & HTMLAttributes<HTMLDivElement> = $props()
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let scene = $state(undefined)
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let camera = $state(undefined)
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@@ -181,9 +177,7 @@
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// Parse and load structure from content
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function parse_structure(content: string | ArrayBuffer, filename: string) {
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const text = content instanceof ArrayBuffer
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? new TextDecoder().decode(content)
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: content
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+
const text = content instanceof ArrayBuffer ? new TextDecoder().decode(content) : content
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const parsed = parse_any_structure(text, filename)
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if (!parsed) throw new Error(`Failed to parse structure from ${filename}`)
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@@ -198,9 +192,7 @@
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try {
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parse_structure(content, filename)
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} catch (err) {
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error_msg = `Failed to parse ${filename}: ${
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to_error(err).message
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}`
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error_msg = `Failed to parse ${filename}: ${to_error(err).message}`
|
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on_error?.({ error_msg, filename })
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}
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}
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@@ -241,9 +233,7 @@
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analyze_structure_symmetry(structure, {})
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.then((sym_data) => {
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if (stale) return
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-
const point_group_ops = extract_point_group_from_operations(
|
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-
sym_data.operations,
|
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-
)
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|
+
const point_group_ops = extract_point_group_from_operations(sym_data.operations)
|
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|
ibz_data = compute_irreducible_bz(captured_bz, point_group_ops)
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})
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|
.catch((err) => {
|
|
@@ -267,12 +257,8 @@
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if (data_url && !structure) {
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loading = true
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error_msg = undefined
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|
-
load_from_url(
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-
|
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(content, filename) =>
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on_file_drop
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|
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? on_file_drop(content, filename)
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: safe_parse(content, filename),
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+
load_from_url(data_url, (content, filename) =>
|
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|
+
on_file_drop ? on_file_drop(content, filename) : safe_parse(content, filename),
|
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|
)
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|
.catch((err) => handle_error(err, data_url))
|
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|
.finally(() => (loading = false))
|
|
@@ -307,7 +293,8 @@
|
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|
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|
if (
|
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|
target instanceof HTMLElement &&
|
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|
(target.tagName === `INPUT` || target.tagName === `TEXTAREA`)
|
|
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|
-
)
|
|
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|
+
)
|
|
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|
+
return
|
|
311
298
|
|
|
312
299
|
if (event.key === `f` && fullscreen_toggle) toggle_fullscreen(wrapper)
|
|
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300
|
else if (event.key === `i`) info_pane_open = !info_pane_open
|
|
@@ -338,10 +325,13 @@
|
|
|
338
325
|
onmouseenter={() => (hovered = true)}
|
|
339
326
|
onmouseleave={() => (hovered = false)}
|
|
340
327
|
ondrop={handle_file_drop}
|
|
341
|
-
{...drag_over_handlers({
|
|
328
|
+
{...drag_over_handlers({
|
|
329
|
+
allow: () => allow_file_drop,
|
|
330
|
+
set_dragover: (over) => (dragover = over),
|
|
331
|
+
})}
|
|
342
332
|
{onkeydown}
|
|
343
333
|
{...rest}
|
|
344
|
-
class=
|
|
334
|
+
class={[`brillouin-zone`, rest.class]}
|
|
345
335
|
>
|
|
346
336
|
{@render children?.({ structure, bz_data })}
|
|
347
337
|
{#if loading}
|
|
@@ -57,12 +57,10 @@ type $$ComponentProps = {
|
|
|
57
57
|
hovered_k_point?: Vec3 | null;
|
|
58
58
|
hovered_qpoint_index?: number | null;
|
|
59
59
|
on_kpath_hover?: (qpoint_index: number | null) => void;
|
|
60
|
-
children?: Snippet<[
|
|
61
|
-
|
|
62
|
-
|
|
63
|
-
|
|
64
|
-
}
|
|
65
|
-
]>;
|
|
60
|
+
children?: Snippet<[{
|
|
61
|
+
structure?: Crystal;
|
|
62
|
+
bz_data?: BrillouinZoneData;
|
|
63
|
+
}]>;
|
|
66
64
|
tooltip_config?: BZTooltipProp;
|
|
67
65
|
on_file_load?: (data: BZHandlerData) => void;
|
|
68
66
|
on_error?: (data: BZHandlerData) => void;
|
|
@@ -70,6 +68,6 @@ type $$ComponentProps = {
|
|
|
70
68
|
on_point_hover?: (data: BZHoverData | null) => void;
|
|
71
69
|
on_hover?: (data: BZHoverData | null) => void;
|
|
72
70
|
} & HTMLAttributes<HTMLDivElement>;
|
|
73
|
-
declare const BrillouinZone: import("svelte").Component<$$ComponentProps, {}, "
|
|
71
|
+
declare const BrillouinZone: import("svelte").Component<$$ComponentProps, {}, "height" | "width" | "dragover" | "fullscreen" | "wrapper" | "hovered" | "controls_open" | "structure" | "camera_projection" | "vector_scale" | "loading" | "png_dpi" | "info_pane_open" | "error_msg" | "bz_order" | "surface_color" | "surface_opacity" | "edge_color" | "edge_width" | "show_vectors" | "show_ibz" | "ibz_color" | "ibz_opacity" | "bz_data" | "ibz_data">;
|
|
74
72
|
type BrillouinZone = ReturnType<typeof BrillouinZone>;
|
|
75
73
|
export default BrillouinZone;
|
|
@@ -9,7 +9,7 @@
|
|
|
9
9
|
surface_color = $bindable(`#4488ff`),
|
|
10
10
|
surface_opacity = $bindable(0.3),
|
|
11
11
|
edge_color = $bindable(`#000000`),
|
|
12
|
-
edge_width = $bindable(0.
|
|
12
|
+
edge_width = $bindable(0.002),
|
|
13
13
|
show_vectors = $bindable(true),
|
|
14
14
|
camera_projection = $bindable(`perspective`),
|
|
15
15
|
// Irreducible BZ options
|
|
@@ -84,10 +84,7 @@
|
|
|
84
84
|
<SettingsSection
|
|
85
85
|
title="Edges"
|
|
86
86
|
current_values={{ edge_color, edge_width }}
|
|
87
|
-
on_reset={() =>
|
|
88
|
-
edge_color = `#000000`
|
|
89
|
-
edge_width = 0.05
|
|
90
|
-
}}
|
|
87
|
+
on_reset={() => ([edge_color, edge_width] = [`#000000`, 0.002])}
|
|
91
88
|
>
|
|
92
89
|
<label>
|
|
93
90
|
<span>Color:</span>
|
|
@@ -95,7 +92,7 @@
|
|
|
95
92
|
</label>
|
|
96
93
|
<label>
|
|
97
94
|
<span>Width:</span>
|
|
98
|
-
<input type="range" min="0.
|
|
95
|
+
<input type="range" min="0.002" max="0.02" step="0.001" bind:value={edge_width} />
|
|
99
96
|
<span class="value">{edge_width.toFixed(2)}</span>
|
|
100
97
|
</label>
|
|
101
98
|
</SettingsSection>
|
|
@@ -58,25 +58,29 @@
|
|
|
58
58
|
const sections = $derived<ExportSection[]>([
|
|
59
59
|
{
|
|
60
60
|
title: `Export as image`,
|
|
61
|
-
items: [
|
|
62
|
-
|
|
63
|
-
|
|
64
|
-
|
|
65
|
-
|
|
66
|
-
|
|
61
|
+
items: [
|
|
62
|
+
{
|
|
63
|
+
label: `PNG`,
|
|
64
|
+
disabled: !scene || !camera,
|
|
65
|
+
show_dpi: true,
|
|
66
|
+
on_download: export_as_png,
|
|
67
|
+
},
|
|
68
|
+
],
|
|
67
69
|
},
|
|
68
70
|
{
|
|
69
71
|
title: `Export as data`,
|
|
70
72
|
tooltip: `Includes vertices, faces, edges, and reciprocal lattice vectors`,
|
|
71
|
-
items: [
|
|
72
|
-
|
|
73
|
-
|
|
74
|
-
|
|
75
|
-
|
|
76
|
-
|
|
77
|
-
|
|
73
|
+
items: [
|
|
74
|
+
{
|
|
75
|
+
label: `JSON`,
|
|
76
|
+
disabled: !bz_data,
|
|
77
|
+
on_download: export_as_json,
|
|
78
|
+
copy_text: () => {
|
|
79
|
+
const json_data = get_json_data()
|
|
80
|
+
return json_data ? JSON.stringify(json_data, null, 2) : null
|
|
81
|
+
},
|
|
78
82
|
},
|
|
79
|
-
|
|
83
|
+
],
|
|
80
84
|
},
|
|
81
85
|
])
|
|
82
86
|
</script>
|
|
@@ -73,20 +73,16 @@
|
|
|
73
73
|
items: [
|
|
74
74
|
{
|
|
75
75
|
label: `a, b, c`,
|
|
76
|
-
value: `${
|
|
77
|
-
|
|
78
|
-
|
|
79
|
-
.join(`, `)
|
|
80
|
-
} Å`,
|
|
76
|
+
value: `${[structure.lattice.a, structure.lattice.b, structure.lattice.c]
|
|
77
|
+
.map((val) => format_num(val, `.3~f`))
|
|
78
|
+
.join(`, `)} Å`,
|
|
81
79
|
key: `real-lattice-abc`,
|
|
82
80
|
},
|
|
83
81
|
{
|
|
84
82
|
label: `α, β, γ`,
|
|
85
|
-
value: `${
|
|
86
|
-
|
|
87
|
-
|
|
88
|
-
.join(`, `)
|
|
89
|
-
}°`,
|
|
83
|
+
value: `${[structure.lattice.alpha, structure.lattice.beta, structure.lattice.gamma]
|
|
84
|
+
.map((val) => format_num(val, `.2~f`))
|
|
85
|
+
.join(`, `)}°`,
|
|
90
86
|
key: `real-lattice-angles`,
|
|
91
87
|
},
|
|
92
88
|
],
|