matterviz 0.3.2 → 0.3.4
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 -2
- package/dist/FilePicker.svelte +123 -82
- package/dist/Icon.svelte +18 -12
- package/dist/MillerIndexInput.svelte +27 -21
- package/dist/api/optimade.js +6 -6
- package/dist/app.css +216 -207
- package/dist/brillouin/BrillouinZone.svelte +292 -149
- package/dist/brillouin/BrillouinZone.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneControls.svelte +32 -5
- package/dist/brillouin/BrillouinZoneExportPane.svelte +69 -42
- package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +99 -68
- package/dist/brillouin/BrillouinZoneScene.svelte +275 -163
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneTooltip.svelte +17 -7
- package/dist/brillouin/compute.js +11 -6
- package/dist/chempot-diagram/ChemPotDiagram.svelte +162 -27
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +451 -281
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +2148 -1642
- package/dist/chempot-diagram/ChemPotScene3D.svelte +8 -5
- package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
- package/dist/chempot-diagram/async-compute.svelte.js +77 -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.js +1 -2
- package/dist/chempot-diagram/compute.d.ts +10 -0
- package/dist/chempot-diagram/compute.js +250 -88
- package/dist/chempot-diagram/index.d.ts +2 -1
- package/dist/chempot-diagram/index.js +2 -1
- package/dist/chempot-diagram/temperature.js +8 -9
- package/dist/chempot-diagram/types.d.ts +3 -0
- package/dist/chempot-diagram/types.js +1 -0
- package/dist/colors/index.d.ts +1 -1
- package/dist/colors/index.js +5 -3
- package/dist/composition/BarChart.svelte +128 -55
- package/dist/composition/BubbleChart.svelte +102 -49
- package/dist/composition/Composition.svelte +100 -79
- package/dist/composition/Formula.svelte +108 -62
- package/dist/composition/FormulaFilter.svelte +665 -537
- package/dist/composition/PieChart.svelte +183 -108
- package/dist/composition/format.d.ts +5 -0
- package/dist/composition/format.js +20 -3
- package/dist/composition/parse.js +14 -9
- package/dist/convex-hull/ConvexHull.svelte +93 -40
- package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull2D.svelte +549 -360
- package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull3D.svelte +1296 -827
- package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull4D.svelte +1004 -688
- package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHullControls.svelte +115 -28
- package/dist/convex-hull/ConvexHullControls.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHullInfoPane.svelte +29 -3
- package/dist/convex-hull/ConvexHullStats.svelte +425 -328
- package/dist/convex-hull/ConvexHullTooltip.svelte +40 -16
- package/dist/convex-hull/GasPressureControls.svelte +104 -61
- package/dist/convex-hull/StructurePopup.svelte +25 -4
- package/dist/convex-hull/TemperatureSlider.svelte +45 -25
- package/dist/convex-hull/barycentric-coords.js +13 -7
- package/dist/convex-hull/demo-temperature.js +8 -4
- package/dist/convex-hull/gas-thermodynamics.js +17 -12
- package/dist/convex-hull/helpers.d.ts +9 -0
- package/dist/convex-hull/helpers.js +77 -34
- package/dist/convex-hull/thermodynamics.js +61 -56
- package/dist/convex-hull/types.d.ts +9 -14
- package/dist/convex-hull/types.js +0 -17
- package/dist/coordination/CoordinationBarPlot.svelte +227 -154
- package/dist/element/BohrAtom.svelte +55 -12
- package/dist/element/ElementHeading.svelte +7 -2
- package/dist/element/ElementPhoto.svelte +15 -9
- package/dist/element/ElementStats.svelte +10 -4
- package/dist/element/ElementTile.svelte +137 -73
- package/dist/element/Nucleus.svelte +39 -11
- package/dist/element/data.js +1 -1
- package/dist/feedback/ClickFeedback.svelte +16 -5
- package/dist/feedback/DragOverlay.svelte +10 -2
- package/dist/feedback/Spinner.svelte +4 -2
- package/dist/feedback/StatusMessage.svelte +8 -2
- package/dist/fermi-surface/FermiSlice.svelte +118 -88
- package/dist/fermi-surface/FermiSurface.svelte +328 -187
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceControls.svelte +113 -46
- package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceScene.svelte +535 -342
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +14 -5
- package/dist/fermi-surface/compute.js +16 -20
- package/dist/fermi-surface/parse.js +24 -14
- package/dist/fermi-surface/symmetry.js +2 -7
- package/dist/fermi-surface/types.d.ts +3 -5
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +1019 -765
- package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +1 -1
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +76 -22
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +2 -3
- package/dist/icons.js +47 -0
- package/dist/index.d.ts +2 -1
- package/dist/index.js +2 -1
- package/dist/io/decompress.js +1 -1
- package/dist/io/export.d.ts +3 -0
- package/dist/io/export.js +129 -143
- package/dist/io/is-binary.js +2 -3
- package/dist/io/url-drop.js +1 -2
- package/dist/isosurface/Isosurface.svelte +202 -148
- package/dist/isosurface/IsosurfaceControls.svelte +46 -28
- package/dist/isosurface/parse.js +34 -29
- package/dist/isosurface/slice.js +5 -10
- package/dist/isosurface/types.d.ts +2 -1
- package/dist/isosurface/types.js +61 -12
- package/dist/labels.js +11 -8
- package/dist/layout/FullscreenToggle.svelte +11 -2
- package/dist/layout/InfoCard.svelte +38 -6
- package/dist/layout/InfoTag.svelte +63 -32
- package/dist/layout/PropertyFilter.svelte +82 -37
- package/dist/layout/SettingsSection.svelte +85 -55
- package/dist/layout/SubpageGrid.svelte +10 -2
- package/dist/layout/json-tree/JsonNode.svelte +183 -138
- package/dist/layout/json-tree/JsonTree.svelte +499 -413
- package/dist/layout/json-tree/JsonValue.svelte +127 -99
- package/dist/layout/json-tree/utils.js +4 -2
- package/dist/marching-cubes.js +25 -2
- package/dist/math.d.ts +13 -17
- package/dist/math.js +133 -67
- package/dist/overlays/ContextMenu.svelte +65 -40
- package/dist/overlays/DraggablePane.svelte +211 -139
- package/dist/periodic-table/PeriodicTable.svelte +278 -145
- package/dist/periodic-table/PeriodicTableControls.svelte +178 -128
- package/dist/periodic-table/PropertySelect.svelte +25 -7
- package/dist/periodic-table/TableInset.svelte +8 -3
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +446 -309
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +1 -1
- package/dist/phase-diagram/PhaseDiagramControls.svelte +102 -43
- package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +1 -1
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +63 -40
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte +71 -28
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +1 -1
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte +158 -101
- package/dist/phase-diagram/TdbInfoPanel.svelte +28 -4
- package/dist/phase-diagram/build-diagram.js +9 -9
- package/dist/phase-diagram/colors.js +1 -3
- package/dist/phase-diagram/parse.js +10 -9
- package/dist/phase-diagram/svg-to-diagram.js +53 -49
- package/dist/phase-diagram/utils.d.ts +1 -0
- package/dist/phase-diagram/utils.js +80 -25
- package/dist/plot/AxisLabel.svelte +28 -3
- package/dist/plot/BarPlot.svelte +1182 -734
- package/dist/plot/BarPlot.svelte.d.ts +2 -2
- package/dist/plot/BarPlotControls.svelte +31 -5
- package/dist/plot/BarPlotControls.svelte.d.ts +1 -1
- package/dist/plot/ColorBar.svelte +479 -329
- package/dist/plot/ColorScaleSelect.svelte +27 -6
- package/dist/plot/ElementScatter.svelte +36 -15
- package/dist/plot/FillArea.svelte +152 -95
- package/dist/plot/Histogram.svelte +934 -571
- package/dist/plot/Histogram.svelte.d.ts +1 -1
- package/dist/plot/HistogramControls.svelte +53 -9
- package/dist/plot/HistogramControls.svelte.d.ts +1 -1
- package/dist/plot/InteractiveAxisLabel.svelte +34 -11
- package/dist/plot/InteractiveAxisLabel.svelte.d.ts +1 -1
- package/dist/plot/Line.svelte +63 -28
- package/dist/plot/PlotControls.svelte +157 -114
- package/dist/plot/PlotControls.svelte.d.ts +1 -1
- package/dist/plot/PlotLegend.svelte +174 -91
- package/dist/plot/PlotTooltip.svelte +45 -6
- package/dist/plot/PortalSelect.svelte +175 -147
- package/dist/plot/ReferenceLine.svelte +76 -22
- package/dist/plot/ReferenceLine3D.svelte +132 -107
- package/dist/plot/ReferencePlane.svelte +146 -121
- package/dist/plot/ScatterPlot.svelte +1681 -1091
- package/dist/plot/ScatterPlot.svelte.d.ts +2 -2
- package/dist/plot/ScatterPlot3D.svelte +256 -131
- package/dist/plot/ScatterPlot3D.svelte.d.ts +2 -2
- package/dist/plot/ScatterPlot3DControls.svelte +113 -63
- package/dist/plot/ScatterPlot3DControls.svelte.d.ts +2 -1
- package/dist/plot/ScatterPlot3DScene.svelte +608 -403
- package/dist/plot/ScatterPlot3DScene.svelte.d.ts +2 -2
- package/dist/plot/ScatterPlotControls.svelte +65 -25
- package/dist/plot/ScatterPlotControls.svelte.d.ts +1 -1
- package/dist/plot/ScatterPoint.svelte +98 -26
- package/dist/plot/ScatterPoint.svelte.d.ts +1 -0
- package/dist/plot/SpacegroupBarPlot.svelte +142 -85
- package/dist/plot/Surface3D.svelte +159 -108
- package/dist/plot/ZeroLines.svelte +55 -3
- package/dist/plot/ZoomRect.svelte +4 -2
- package/dist/plot/axis-utils.js +1 -3
- package/dist/plot/data-cleaning.js +12 -28
- package/dist/plot/data-transform.js +2 -1
- package/dist/plot/fill-utils.js +2 -0
- package/dist/plot/layout.d.ts +4 -1
- package/dist/plot/layout.js +33 -14
- package/dist/plot/reference-line.d.ts +2 -2
- package/dist/plot/reference-line.js +7 -5
- package/dist/plot/scales.js +24 -36
- package/dist/plot/types.d.ts +11 -23
- package/dist/plot/types.js +6 -11
- package/dist/plot/utils/label-placement.d.ts +32 -15
- package/dist/plot/utils/label-placement.js +227 -66
- package/dist/plot/utils/series-visibility.js +2 -3
- package/dist/rdf/RdfPlot.svelte +143 -91
- package/dist/rdf/calc-rdf.js +4 -5
- package/dist/sanitize.d.ts +4 -0
- package/dist/sanitize.js +107 -0
- package/dist/settings.d.ts +18 -6
- package/dist/settings.js +46 -16
- package/dist/spectral/Bands.svelte +632 -453
- package/dist/spectral/BandsAndDos.svelte +90 -49
- package/dist/spectral/BrillouinBandsDos.svelte +151 -93
- package/dist/spectral/Dos.svelte +389 -258
- package/dist/spectral/helpers.js +55 -43
- package/dist/state.svelte.d.ts +1 -1
- package/dist/state.svelte.js +3 -2
- package/dist/structure/Arrow.svelte +59 -20
- package/dist/structure/AtomLegend.svelte +215 -134
- package/dist/structure/Bond.svelte +73 -47
- package/dist/structure/CanvasTooltip.svelte +10 -2
- package/dist/structure/CellSelect.svelte +72 -45
- package/dist/structure/Cylinder.svelte +33 -17
- package/dist/structure/Lattice.svelte +88 -33
- package/dist/structure/Structure.svelte +1063 -797
- package/dist/structure/Structure.svelte.d.ts +1 -1
- package/dist/structure/StructureControls.svelte +349 -118
- package/dist/structure/StructureExportPane.svelte +124 -89
- package/dist/structure/StructureExportPane.svelte.d.ts +1 -1
- package/dist/structure/StructureInfoPane.svelte +304 -237
- package/dist/structure/StructureScene.svelte +879 -443
- package/dist/structure/StructureScene.svelte.d.ts +15 -7
- package/dist/structure/atom-properties.js +8 -8
- package/dist/structure/bonding.js +6 -7
- package/dist/structure/export.js +14 -29
- package/dist/structure/ferrox-wasm.js +1 -1
- package/dist/structure/index.d.ts +13 -3
- package/dist/structure/index.js +83 -23
- package/dist/structure/measure.d.ts +2 -2
- package/dist/structure/measure.js +4 -44
- package/dist/structure/parse.js +113 -141
- package/dist/structure/partial-occupancy.js +7 -10
- package/dist/structure/pbc.d.ts +1 -0
- package/dist/structure/pbc.js +16 -6
- package/dist/structure/supercell.d.ts +2 -2
- package/dist/structure/supercell.js +12 -22
- package/dist/structure/validation.js +1 -2
- package/dist/symmetry/SymmetryStats.svelte +84 -41
- package/dist/symmetry/WyckoffTable.svelte +26 -6
- package/dist/symmetry/cell-transform.js +5 -3
- package/dist/symmetry/index.js +8 -7
- package/dist/symmetry/spacegroups.js +148 -148
- package/dist/table/HeatmapTable.svelte +790 -554
- package/dist/table/HeatmapTable.svelte.d.ts +1 -1
- package/dist/table/ToggleMenu.svelte +125 -92
- package/dist/table/index.js +2 -4
- package/dist/theme/ThemeControl.svelte +21 -12
- package/dist/time.js +4 -1
- package/dist/tooltip/TooltipContent.svelte +33 -8
- package/dist/trajectory/Trajectory.svelte +758 -558
- package/dist/trajectory/TrajectoryError.svelte +14 -3
- package/dist/trajectory/TrajectoryExportPane.svelte +137 -83
- package/dist/trajectory/TrajectoryInfoPane.svelte +272 -143
- package/dist/trajectory/extract.js +10 -26
- package/dist/trajectory/format-detect.js +5 -5
- package/dist/trajectory/frame-reader.d.ts +1 -1
- package/dist/trajectory/frame-reader.js +5 -12
- package/dist/trajectory/helpers.d.ts +0 -1
- package/dist/trajectory/helpers.js +2 -17
- package/dist/trajectory/index.js +14 -12
- package/dist/trajectory/parse/ase.js +5 -4
- package/dist/trajectory/parse/hdf5.js +26 -18
- package/dist/trajectory/parse/index.js +13 -18
- package/dist/trajectory/parse/lammps.js +17 -7
- package/dist/trajectory/parse/vasp.js +5 -2
- package/dist/trajectory/parse/xyz.js +8 -7
- package/dist/trajectory/plotting.js +13 -8
- package/dist/utils.d.ts +1 -0
- package/dist/utils.js +13 -0
- package/dist/xrd/XrdPlot.svelte +337 -247
- package/dist/xrd/broadening.js +14 -9
- package/dist/xrd/calc-xrd.js +12 -18
- package/dist/xrd/parse.d.ts +1 -1
- package/dist/xrd/parse.js +17 -17
- package/package.json +99 -103
- package/readme.md +1 -1
- /package/dist/theme/{themes.js → themes.mjs} +0 -0
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60
|
+
camera_projection = $bindable(`perspective`),
|
|
61
|
+
// Irreducible BZ options
|
|
62
|
+
show_ibz = $bindable(false),
|
|
63
|
+
ibz_color = $bindable(`#ff8844`),
|
|
64
|
+
ibz_opacity = $bindable(0.5),
|
|
65
|
+
ibz_data = $bindable<IrreducibleBZData | null>(null),
|
|
66
|
+
show_controls,
|
|
67
|
+
fullscreen = $bindable(false),
|
|
68
|
+
wrapper = $bindable(),
|
|
69
|
+
width = $bindable(0),
|
|
70
|
+
height = $bindable(0),
|
|
71
|
+
hovered = $bindable(false),
|
|
72
|
+
dragover = $bindable(false),
|
|
73
|
+
allow_file_drop = true,
|
|
74
|
+
png_dpi = $bindable(150),
|
|
75
|
+
fullscreen_toggle = DEFAULTS.structure.fullscreen_toggle,
|
|
76
|
+
data_url,
|
|
77
|
+
structure_string,
|
|
78
|
+
on_file_drop,
|
|
79
|
+
spinner_props = {},
|
|
80
|
+
loading = $bindable(false),
|
|
81
|
+
error_msg = $bindable(),
|
|
82
|
+
k_path_points = [],
|
|
83
|
+
k_path_labels = [],
|
|
84
|
+
hovered_k_point = null,
|
|
85
|
+
hovered_qpoint_index = null,
|
|
86
|
+
children,
|
|
87
|
+
tooltip_config,
|
|
88
|
+
on_file_load,
|
|
89
|
+
on_error,
|
|
90
|
+
on_fullscreen_change,
|
|
91
|
+
on_hover,
|
|
92
|
+
...rest
|
|
93
|
+
}:
|
|
94
|
+
& {
|
|
95
|
+
structure?: Crystal
|
|
96
|
+
bz_order?: number
|
|
97
|
+
bz_data?: BrillouinZoneData
|
|
98
|
+
controls_open?: boolean
|
|
99
|
+
info_pane_open?: boolean
|
|
100
|
+
surface_color?: string
|
|
101
|
+
surface_opacity?: number
|
|
102
|
+
edge_color?: string
|
|
103
|
+
edge_width?: number
|
|
104
|
+
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
|
+
/**
|
|
113
|
+
* Controls visibility configuration.
|
|
114
|
+
* - 'always': controls always visible
|
|
115
|
+
* - 'hover': controls visible on component hover (default)
|
|
116
|
+
* - 'never': controls never visible
|
|
117
|
+
* - object: { mode, hidden, style } for fine-grained control
|
|
118
|
+
*
|
|
119
|
+
* Control names: 'filename', 'fullscreen', 'info-pane', 'export-pane', 'controls'
|
|
120
|
+
*/
|
|
121
|
+
show_controls?: ShowControlsProp
|
|
122
|
+
fullscreen?: boolean
|
|
123
|
+
width?: number
|
|
124
|
+
height?: number
|
|
125
|
+
wrapper?: HTMLDivElement
|
|
126
|
+
png_dpi?: number
|
|
127
|
+
hovered?: boolean
|
|
128
|
+
dragover?: boolean
|
|
129
|
+
allow_file_drop?: boolean
|
|
130
|
+
fullscreen_toggle?: Snippet<[{ fullscreen: boolean }]> | boolean
|
|
131
|
+
data_url?: string
|
|
132
|
+
on_file_drop?: (content: string | ArrayBuffer, filename: string) => void
|
|
133
|
+
spinner_props?: ComponentProps<typeof Spinner>
|
|
134
|
+
loading?: boolean
|
|
135
|
+
error_msg?: string
|
|
136
|
+
structure_string?: string
|
|
137
|
+
// K-path points in Cartesian reciprocal space coordinates (not fractional coords)
|
|
138
|
+
// Should be computed using the reciprocal lattice matrix (includes 2π factor)
|
|
139
|
+
k_path_points?: Vec3[]
|
|
140
|
+
// K-path labels with positions in Cartesian reciprocal space coordinates
|
|
141
|
+
// Each position should match a corresponding point in k_path_points
|
|
142
|
+
k_path_labels?: { position: Vec3; label: string | null }[]
|
|
143
|
+
// Currently hovered k-point in Cartesian reciprocal space coordinates
|
|
144
|
+
hovered_k_point?: Vec3 | null
|
|
145
|
+
// Index of the currently hovered q-point in the band structure
|
|
146
|
+
hovered_qpoint_index?: number | null
|
|
147
|
+
children?: Snippet<
|
|
148
|
+
[{ structure?: Crystal; bz_data?: BrillouinZoneData }]
|
|
149
|
+
>
|
|
150
|
+
tooltip_config?: BZTooltipProp
|
|
151
|
+
on_file_load?: (data: BZHandlerData) => void
|
|
152
|
+
on_error?: (data: BZHandlerData) => void
|
|
153
|
+
on_fullscreen_change?: (data: BZHandlerData) => void
|
|
154
|
+
on_hover?: (data: BZHoverData | null) => void
|
|
155
|
+
}
|
|
156
|
+
& HTMLAttributes<HTMLDivElement> = $props()
|
|
157
|
+
|
|
158
|
+
let scene = $state(undefined)
|
|
159
|
+
let camera = $state(undefined)
|
|
160
|
+
let export_pane_open = $state(false)
|
|
161
|
+
let current_filename = $state<string | undefined>(undefined)
|
|
162
|
+
let hover_data = $state<BZHoverData | null>(null)
|
|
163
|
+
|
|
164
|
+
// Call on_hover callback when hover_data changes
|
|
165
|
+
$effect(() => {
|
|
166
|
+
on_hover?.(hover_data)
|
|
167
|
+
})
|
|
168
|
+
|
|
169
|
+
// Normalize show_controls prop into consistent config
|
|
170
|
+
let controls_config = $derived(normalize_show_controls(show_controls))
|
|
171
|
+
|
|
172
|
+
// Parse and load structure from content
|
|
173
|
+
function parse_structure(content: string | ArrayBuffer, filename: string) {
|
|
37
174
|
const text = content instanceof ArrayBuffer
|
|
38
|
-
|
|
39
|
-
|
|
40
|
-
const parsed = parse_any_structure(text, filename)
|
|
41
|
-
if (!parsed)
|
|
42
|
-
|
|
43
|
-
structure = parsed
|
|
44
|
-
current_filename = filename
|
|
45
|
-
const file_size = new Blob([content]).size
|
|
46
|
-
on_file_load?.({ structure, bz_data, bz_order, filename, file_size })
|
|
47
|
-
}
|
|
48
|
-
|
|
49
|
-
|
|
175
|
+
? new TextDecoder().decode(content)
|
|
176
|
+
: content
|
|
177
|
+
const parsed = parse_any_structure(text, filename)
|
|
178
|
+
if (!parsed) throw new Error(`Failed to parse structure from ${filename}`)
|
|
179
|
+
|
|
180
|
+
structure = parsed as Crystal
|
|
181
|
+
current_filename = filename
|
|
182
|
+
const file_size = new Blob([content]).size
|
|
183
|
+
on_file_load?.({ structure, bz_data, bz_order, filename, file_size })
|
|
184
|
+
}
|
|
185
|
+
|
|
186
|
+
// Load with error handling
|
|
187
|
+
function safe_parse(content: string | ArrayBuffer, filename: string) {
|
|
50
188
|
try {
|
|
51
|
-
|
|
189
|
+
parse_structure(content, filename)
|
|
190
|
+
} catch (err) {
|
|
191
|
+
error_msg = `Failed to parse ${filename}: ${
|
|
192
|
+
err instanceof Error ? err.message : err
|
|
193
|
+
}`
|
|
194
|
+
on_error?.({ error_msg, filename })
|
|
52
195
|
}
|
|
53
|
-
|
|
54
|
-
|
|
55
|
-
|
|
56
|
-
|
|
57
|
-
}
|
|
58
|
-
// Compute BZ when structure/order changes
|
|
59
|
-
$effect(() => {
|
|
196
|
+
}
|
|
197
|
+
|
|
198
|
+
// Compute BZ when structure/order changes
|
|
199
|
+
$effect(() => {
|
|
60
200
|
// Skip if bz_data was already provided externally (has valid vertices)
|
|
61
|
-
if (bz_data?.vertices?.length)
|
|
62
|
-
|
|
201
|
+
if (bz_data?.vertices?.length) return
|
|
202
|
+
|
|
63
203
|
if (!structure || !(`lattice` in structure) || !structure.lattice) {
|
|
64
|
-
|
|
65
|
-
|
|
204
|
+
bz_data = undefined
|
|
205
|
+
return
|
|
66
206
|
}
|
|
207
|
+
|
|
67
208
|
try {
|
|
68
|
-
|
|
69
|
-
|
|
70
|
-
|
|
71
|
-
|
|
72
|
-
}
|
|
73
|
-
|
|
74
|
-
|
|
75
|
-
|
|
76
|
-
|
|
77
|
-
untrack(() => on_error?.({ error_msg, structure, bz_order }));
|
|
209
|
+
const k_lattice = reciprocal_lattice(structure.lattice.matrix)
|
|
210
|
+
// Ensure bz_order is 1, 2, or 3
|
|
211
|
+
const valid_order = Math.min(Math.max(1, bz_order), 3) as 1 | 2 | 3
|
|
212
|
+
bz_data = compute_brillouin_zone(k_lattice, valid_order)
|
|
213
|
+
} catch (err) {
|
|
214
|
+
const msg = err instanceof Error ? err.message : String(err)
|
|
215
|
+
error_msg = `BZ computation failed: ${msg}`
|
|
216
|
+
bz_data = undefined
|
|
217
|
+
untrack(() => on_error?.({ error_msg, structure, bz_order }))
|
|
78
218
|
}
|
|
79
|
-
})
|
|
80
|
-
|
|
81
|
-
|
|
219
|
+
})
|
|
220
|
+
|
|
221
|
+
// Compute IBZ when show_ibz is enabled and structure changes
|
|
222
|
+
$effect(() => {
|
|
82
223
|
if (!show_ibz || !bz_data || !structure?.lattice) {
|
|
83
|
-
|
|
84
|
-
|
|
224
|
+
ibz_data = null
|
|
225
|
+
return
|
|
85
226
|
}
|
|
86
|
-
|
|
87
|
-
|
|
227
|
+
|
|
228
|
+
let stale = false
|
|
229
|
+
const captured_bz = bz_data
|
|
230
|
+
|
|
88
231
|
analyze_structure_symmetry(structure, {})
|
|
89
|
-
|
|
90
|
-
if (stale)
|
|
91
|
-
|
|
92
|
-
|
|
93
|
-
|
|
94
|
-
|
|
95
|
-
|
|
96
|
-
|
|
97
|
-
|
|
98
|
-
console.warn(`IBZ computation failed:`, err)
|
|
99
|
-
ibz_data = null
|
|
100
|
-
|
|
232
|
+
.then((sym_data) => {
|
|
233
|
+
if (stale) return
|
|
234
|
+
const point_group_ops = extract_point_group_from_operations(
|
|
235
|
+
sym_data.operations,
|
|
236
|
+
)
|
|
237
|
+
ibz_data = compute_irreducible_bz(captured_bz, point_group_ops)
|
|
238
|
+
})
|
|
239
|
+
.catch((err) => {
|
|
240
|
+
if (stale) return
|
|
241
|
+
console.warn(`IBZ computation failed:`, err)
|
|
242
|
+
ibz_data = null
|
|
243
|
+
})
|
|
244
|
+
|
|
101
245
|
return () => {
|
|
102
|
-
|
|
103
|
-
}
|
|
104
|
-
})
|
|
105
|
-
|
|
106
|
-
|
|
107
|
-
|
|
108
|
-
|
|
109
|
-
|
|
110
|
-
|
|
246
|
+
stale = true
|
|
247
|
+
}
|
|
248
|
+
})
|
|
249
|
+
|
|
250
|
+
// Load structure from URL or string
|
|
251
|
+
$effect(() => {
|
|
252
|
+
const handle_error = (err: unknown, source: string) => {
|
|
253
|
+
error_msg = err instanceof Error ? err.message : String(err)
|
|
254
|
+
on_error?.({ error_msg, filename: source })
|
|
255
|
+
}
|
|
256
|
+
|
|
111
257
|
if (data_url && !structure) {
|
|
112
|
-
|
|
113
|
-
|
|
114
|
-
|
|
258
|
+
loading = true
|
|
259
|
+
error_msg = undefined
|
|
260
|
+
load_from_url(
|
|
261
|
+
data_url,
|
|
262
|
+
(content, filename) =>
|
|
263
|
+
on_file_drop
|
|
115
264
|
? on_file_drop(content, filename)
|
|
116
|
-
: safe_parse(content, filename)
|
|
117
|
-
|
|
118
|
-
|
|
265
|
+
: safe_parse(content, filename),
|
|
266
|
+
)
|
|
267
|
+
.catch((err) => handle_error(err, data_url))
|
|
268
|
+
.finally(() => (loading = false))
|
|
269
|
+
} else if (structure_string && !data_url) {
|
|
270
|
+
loading = true
|
|
271
|
+
error_msg = undefined
|
|
272
|
+
try {
|
|
273
|
+
safe_parse(structure_string, `string`)
|
|
274
|
+
} catch (err) {
|
|
275
|
+
handle_error(err, `string`)
|
|
276
|
+
} finally {
|
|
277
|
+
loading = false
|
|
278
|
+
}
|
|
119
279
|
}
|
|
120
|
-
|
|
121
|
-
|
|
122
|
-
|
|
123
|
-
try {
|
|
124
|
-
safe_parse(structure_string, `string`);
|
|
125
|
-
}
|
|
126
|
-
catch (err) {
|
|
127
|
-
handle_error(err, `string`);
|
|
128
|
-
}
|
|
129
|
-
finally {
|
|
130
|
-
loading = false;
|
|
131
|
-
}
|
|
132
|
-
}
|
|
133
|
-
});
|
|
134
|
-
const handle_file_drop = create_file_drop_handler({
|
|
280
|
+
})
|
|
281
|
+
|
|
282
|
+
const handle_file_drop = create_file_drop_handler({
|
|
135
283
|
allow: () => allow_file_drop,
|
|
136
284
|
on_drop: (content, filename) => (on_file_drop || safe_parse)(content, filename),
|
|
137
285
|
on_error: (msg) => {
|
|
138
|
-
|
|
139
|
-
|
|
286
|
+
error_msg = msg
|
|
287
|
+
on_error?.({ error_msg: msg })
|
|
140
288
|
},
|
|
141
289
|
set_loading: (val) => {
|
|
142
|
-
|
|
143
|
-
|
|
144
|
-
[error_msg, dragover] = [undefined, false];
|
|
290
|
+
loading = val
|
|
291
|
+
if (val) [error_msg, dragover] = [undefined, false]
|
|
145
292
|
},
|
|
146
|
-
})
|
|
147
|
-
|
|
148
|
-
|
|
149
|
-
|
|
150
|
-
|
|
151
|
-
|
|
152
|
-
|
|
153
|
-
else if (event.key === `i`)
|
|
154
|
-
info_pane_open = !info_pane_open;
|
|
293
|
+
})
|
|
294
|
+
|
|
295
|
+
function onkeydown(event: KeyboardEvent) {
|
|
296
|
+
const target = event.target as HTMLElement
|
|
297
|
+
if (target.tagName === `INPUT` || target.tagName === `TEXTAREA`) return
|
|
298
|
+
|
|
299
|
+
if (event.key === `f` && fullscreen_toggle) toggle_fullscreen(wrapper)
|
|
300
|
+
else if (event.key === `i`) info_pane_open = !info_pane_open
|
|
155
301
|
else if (event.key === `Escape`) {
|
|
156
|
-
|
|
157
|
-
|
|
158
|
-
else
|
|
159
|
-
controls_open = false;
|
|
302
|
+
if (info_pane_open) info_pane_open = false
|
|
303
|
+
else controls_open = false
|
|
160
304
|
}
|
|
161
|
-
}
|
|
162
|
-
|
|
163
|
-
|
|
164
|
-
|
|
165
|
-
const fs_el = document.fullscreenElement
|
|
305
|
+
}
|
|
306
|
+
|
|
307
|
+
$effect(() => { // fullscreen and background
|
|
308
|
+
if (typeof window === `undefined`) return
|
|
309
|
+
const fs_el = document.fullscreenElement
|
|
166
310
|
if (fullscreen && fs_el !== wrapper && wrapper) {
|
|
167
|
-
|
|
168
|
-
}
|
|
169
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set_fullscreen_bg(wrapper, fullscreen, `--bz-bg-fullscreen`);
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});
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wrapper.requestFullscreen().catch(console.error)
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} else if (!fullscreen && fs_el === wrapper) document.exitFullscreen()
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set_fullscreen_bg(wrapper, fullscreen, `--bz-bg-fullscreen`)
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})
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</script>
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<svelte:document
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@@ -367,7 +509,8 @@ $effect(() => {
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367
509
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pointer-events: auto;
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368
510
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}
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/* Mode: hover - controls visible on component hover */
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-
.brillouin-zone:hover section.control-buttons.hover-visible
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512
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.brillouin-zone:hover section.control-buttons.hover-visible,
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.brillouin-zone:focus-within section.control-buttons.hover-visible {
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opacity: 1;
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pointer-events: auto;
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}
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@@ -78,6 +78,6 @@ type $$ComponentProps = {
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78
78
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on_fullscreen_change?: (data: BZHandlerData) => void;
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79
79
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on_hover?: (data: BZHoverData | null) => void;
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80
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} & HTMLAttributes<HTMLDivElement>;
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81
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-
declare const BrillouinZone: import("svelte").Component<$$ComponentProps, {}, "structure" | "height" | "width" | "dragover" | "
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81
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+
declare const BrillouinZone: import("svelte").Component<$$ComponentProps, {}, "structure" | "height" | "width" | "dragover" | "fullscreen" | "hovered" | "controls_open" | "loading" | "camera_projection" | "vector_scale" | "info_pane_open" | "wrapper" | "png_dpi" | "error_msg" | "bz_order" | "surface_color" | "surface_opacity" | "edge_color" | "edge_width" | "show_vectors" | "show_ibz" | "ibz_color" | "ibz_opacity" | "bz_data" | "ibz_data">;
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82
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type BrillouinZone = ReturnType<typeof BrillouinZone>;
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export default BrillouinZone;
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@@ -1,8 +1,35 @@
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1
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-
<script lang="ts">
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2
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import
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3
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-
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4
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-
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5
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-
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1
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+
<script lang="ts">
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2
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import SettingsSection from '../layout/SettingsSection.svelte'
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3
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import DraggablePane from '../overlays/DraggablePane.svelte'
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4
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import type { CameraProjection } from '../settings'
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5
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6
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let {
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7
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+
controls_open = $bindable(false),
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8
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+
bz_order = $bindable(1),
|
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9
|
+
surface_color = $bindable(`#4488ff`),
|
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10
|
+
surface_opacity = $bindable(0.3),
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11
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+
edge_color = $bindable(`#000000`),
|
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12
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+
edge_width = $bindable(0.05),
|
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13
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+
show_vectors = $bindable(true),
|
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14
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+
camera_projection = $bindable(`perspective`),
|
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15
|
+
// Irreducible BZ options
|
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16
|
+
show_ibz = $bindable(false),
|
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17
|
+
ibz_color = $bindable(`#ff8844`),
|
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18
|
+
ibz_opacity = $bindable(0.5),
|
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19
|
+
}: {
|
|
20
|
+
controls_open?: boolean
|
|
21
|
+
bz_order?: number
|
|
22
|
+
surface_color?: string
|
|
23
|
+
surface_opacity?: number
|
|
24
|
+
edge_color?: string
|
|
25
|
+
edge_width?: number
|
|
26
|
+
show_vectors?: boolean
|
|
27
|
+
camera_projection?: CameraProjection
|
|
28
|
+
// Irreducible BZ options
|
|
29
|
+
show_ibz?: boolean
|
|
30
|
+
ibz_color?: string
|
|
31
|
+
ibz_opacity?: number
|
|
32
|
+
} = $props()
|
|
6
33
|
</script>
|
|
7
34
|
|
|
8
35
|
<DraggablePane
|
|
@@ -1,47 +1,74 @@
|
|
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1
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-
<script lang="ts">
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2
|
-
import
|
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3
|
-
import
|
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4
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import {
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5
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6
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7
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16
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-
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17
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-
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|
18
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-
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1
|
+
<script lang="ts">
|
|
2
|
+
import { export_canvas_as_png } from '../io/export'
|
|
3
|
+
import DraggablePane from '../overlays/DraggablePane.svelte'
|
|
4
|
+
import type { ComponentProps } from 'svelte'
|
|
5
|
+
import { CopyButton } from 'svelte-multiselect'
|
|
6
|
+
import { tooltip } from 'svelte-multiselect/attachments'
|
|
7
|
+
import type { HTMLAttributes } from 'svelte/elements'
|
|
8
|
+
import type { Camera, Scene } from 'three'
|
|
9
|
+
import type { BrillouinZoneData } from './types'
|
|
10
|
+
|
|
11
|
+
let {
|
|
12
|
+
export_pane_open = $bindable(false),
|
|
13
|
+
bz_data,
|
|
14
|
+
wrapper,
|
|
15
|
+
scene,
|
|
16
|
+
camera,
|
|
17
|
+
filename = `brillouin-zone`,
|
|
18
|
+
png_dpi = $bindable(150),
|
|
19
|
+
...rest
|
|
20
|
+
}: HTMLAttributes<HTMLDivElement> & {
|
|
21
|
+
export_pane_open?: boolean
|
|
22
|
+
bz_data?: BrillouinZoneData
|
|
23
|
+
wrapper?: HTMLDivElement
|
|
24
|
+
scene?: Scene
|
|
25
|
+
camera?: Camera
|
|
26
|
+
filename?: string
|
|
27
|
+
png_dpi?: number
|
|
28
|
+
} = $props()
|
|
29
|
+
|
|
30
|
+
let json_copy_state = $state<ComponentProps<typeof CopyButton>[`state`]>(`ready`)
|
|
31
|
+
|
|
32
|
+
function export_as_png() {
|
|
33
|
+
const canvas = wrapper?.querySelector(`canvas`)
|
|
34
|
+
if (!canvas || !scene || !camera) return
|
|
35
|
+
|
|
36
|
+
const dpi = Math.max(50, Math.min(600, Math.trunc(png_dpi)))
|
|
37
|
+
const png_name = `${filename}-${bz_data?.order ?? `1`}.png`
|
|
38
|
+
export_canvas_as_png(canvas, png_name, dpi, scene, camera)
|
|
39
|
+
}
|
|
40
|
+
|
|
41
|
+
function export_as_json() {
|
|
42
|
+
const json_data = get_json_data()
|
|
43
|
+
if (!json_data || !bz_data) return
|
|
44
|
+
|
|
19
45
|
const blob = new Blob([JSON.stringify(json_data, null, 2)], {
|
|
20
|
-
|
|
21
|
-
})
|
|
22
|
-
const url = URL.createObjectURL(blob)
|
|
23
|
-
const link = document.createElement(`a`)
|
|
24
|
-
link.href = url
|
|
25
|
-
link.download = `${filename}-bz-order-${bz_data.order}.json
|
|
26
|
-
link.click()
|
|
27
|
-
URL.revokeObjectURL(url)
|
|
28
|
-
}
|
|
29
|
-
|
|
30
|
-
|
|
31
|
-
|
|
46
|
+
type: `application/json`,
|
|
47
|
+
})
|
|
48
|
+
const url = URL.createObjectURL(blob)
|
|
49
|
+
const link = document.createElement(`a`)
|
|
50
|
+
link.href = url
|
|
51
|
+
link.download = `${filename}-bz-order-${bz_data.order}.json`
|
|
52
|
+
link.click()
|
|
53
|
+
URL.revokeObjectURL(url)
|
|
54
|
+
}
|
|
55
|
+
|
|
56
|
+
function get_json_data() {
|
|
57
|
+
if (!bz_data) return null
|
|
32
58
|
return {
|
|
33
|
-
|
|
34
|
-
|
|
35
|
-
|
|
36
|
-
|
|
37
|
-
|
|
38
|
-
|
|
39
|
-
}
|
|
40
|
-
}
|
|
41
|
-
|
|
42
|
-
|
|
43
|
-
|
|
44
|
-
|
|
59
|
+
order: bz_data.order,
|
|
60
|
+
volume: bz_data.volume,
|
|
61
|
+
vertices: bz_data.vertices,
|
|
62
|
+
faces: bz_data.faces,
|
|
63
|
+
edges: bz_data.edges,
|
|
64
|
+
reciprocal_lattice: bz_data.k_lattice,
|
|
65
|
+
}
|
|
66
|
+
}
|
|
67
|
+
|
|
68
|
+
let json_string = $derived.by(() => {
|
|
69
|
+
const json_data = get_json_data()
|
|
70
|
+
return json_data ? JSON.stringify(json_data, null, 2) : null
|
|
71
|
+
})
|
|
45
72
|
</script>
|
|
46
73
|
|
|
47
74
|
<DraggablePane
|
|
@@ -10,6 +10,6 @@ type $$ComponentProps = HTMLAttributes<HTMLDivElement> & {
|
|
|
10
10
|
filename?: string;
|
|
11
11
|
png_dpi?: number;
|
|
12
12
|
};
|
|
13
|
-
declare const BrillouinZoneExportPane: import("svelte").Component<$$ComponentProps, {}, "
|
|
13
|
+
declare const BrillouinZoneExportPane: import("svelte").Component<$$ComponentProps, {}, "png_dpi" | "export_pane_open">;
|
|
14
14
|
type BrillouinZoneExportPane = ReturnType<typeof BrillouinZoneExportPane>;
|
|
15
15
|
export default BrillouinZoneExportPane;
|