matterviz 0.4.1 → 0.4.3

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.
Files changed (499) hide show
  1. package/dist/EmptyState.svelte +10 -4
  2. package/dist/FilePicker.svelte +48 -60
  3. package/dist/Icon.svelte +7 -4
  4. package/dist/MillerIndexInput.svelte +2 -2
  5. package/dist/api/optimade.js +10 -7
  6. package/dist/app.css +68 -0
  7. package/dist/brillouin/BrillouinZone.svelte +90 -91
  8. package/dist/brillouin/BrillouinZone.svelte.d.ts +5 -7
  9. package/dist/brillouin/BrillouinZoneControls.svelte +3 -6
  10. package/dist/brillouin/BrillouinZoneExportPane.svelte +18 -14
  11. package/dist/brillouin/BrillouinZoneInfoPane.svelte +6 -10
  12. package/dist/brillouin/BrillouinZoneScene.svelte +46 -68
  13. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
  14. package/dist/brillouin/compute.js +10 -16
  15. package/dist/brillouin/geometry.js +2 -2
  16. package/dist/chempot-diagram/ChemPotDiagram.svelte +48 -50
  17. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +61 -169
  18. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +1 -1
  19. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +559 -755
  20. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +1 -1
  21. package/dist/chempot-diagram/async-compute.svelte.js +13 -14
  22. package/dist/chempot-diagram/color.d.ts +21 -1
  23. package/dist/chempot-diagram/color.js +70 -1
  24. package/dist/chempot-diagram/compute.d.ts +7 -0
  25. package/dist/chempot-diagram/compute.js +85 -26
  26. package/dist/chempot-diagram/controls-state.svelte.js +1 -1
  27. package/dist/chempot-diagram/export.js +1 -6
  28. package/dist/chempot-diagram/temperature.js +9 -10
  29. package/dist/colors/index.d.ts +0 -4
  30. package/dist/colors/index.js +19 -20
  31. package/dist/composition/BarChart.svelte +30 -26
  32. package/dist/composition/BubbleChart.svelte +17 -17
  33. package/dist/composition/Composition.svelte +10 -19
  34. package/dist/composition/Formula.svelte +20 -27
  35. package/dist/composition/FormulaFilter.svelte +115 -184
  36. package/dist/composition/PieChart.svelte +55 -41
  37. package/dist/composition/format.js +7 -9
  38. package/dist/composition/index.d.ts +2 -0
  39. package/dist/composition/index.js +14 -0
  40. package/dist/composition/parse.d.ts +2 -2
  41. package/dist/composition/parse.js +61 -115
  42. package/dist/constants.d.ts +0 -1
  43. package/dist/constants.js +17 -26
  44. package/dist/convex-hull/ConvexHull.svelte +12 -15
  45. package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
  46. package/dist/convex-hull/ConvexHull2D.svelte +93 -94
  47. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
  48. package/dist/convex-hull/ConvexHull3D.svelte +127 -186
  49. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
  50. package/dist/convex-hull/ConvexHull4D.svelte +131 -180
  51. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
  52. package/dist/convex-hull/ConvexHullChrome.svelte +36 -40
  53. package/dist/convex-hull/ConvexHullControls.svelte +46 -48
  54. package/dist/convex-hull/ConvexHullStats.svelte +193 -195
  55. package/dist/convex-hull/ConvexHullTooltip.svelte +5 -12
  56. package/dist/convex-hull/GasPressureControls.svelte +5 -12
  57. package/dist/convex-hull/StructurePopup.svelte +18 -22
  58. package/dist/convex-hull/StructurePopup.svelte.d.ts +2 -0
  59. package/dist/convex-hull/TemperatureSlider.svelte +4 -10
  60. package/dist/convex-hull/canvas-interactions.svelte.js +2 -1
  61. package/dist/convex-hull/gas-thermodynamics.js +21 -53
  62. package/dist/convex-hull/helpers.d.ts +8 -10
  63. package/dist/convex-hull/helpers.js +37 -43
  64. package/dist/convex-hull/hull-state.svelte.d.ts +1 -1
  65. package/dist/convex-hull/thermodynamics.js +37 -44
  66. package/dist/coordination/CoordinationBarPlot.svelte +49 -53
  67. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +1 -1
  68. package/dist/coordination/calc-coordination.d.ts +1 -1
  69. package/dist/coordination/calc-coordination.js +28 -25
  70. package/dist/element/BohrAtom.svelte +5 -9
  71. package/dist/element/ElementHeading.svelte +4 -1
  72. package/dist/element/ElementPhoto.svelte +11 -9
  73. package/dist/element/ElementStats.svelte +12 -10
  74. package/dist/element/ElementTile.svelte +44 -67
  75. package/dist/element/Nucleus.svelte +4 -2
  76. package/dist/element/data.d.ts +3 -2
  77. package/dist/element/data.js +5 -1
  78. package/dist/element/helpers.d.ts +4 -0
  79. package/dist/element/helpers.js +18 -0
  80. package/dist/element/index.d.ts +2 -5
  81. package/dist/element/index.js +4 -19
  82. package/dist/feedback/DragOverlay.svelte +5 -5
  83. package/dist/feedback/DragOverlay.svelte.d.ts +2 -2
  84. package/dist/feedback/StatusMessage.svelte +7 -4
  85. package/dist/fermi-surface/FermiSlice.svelte +21 -18
  86. package/dist/fermi-surface/FermiSurface.svelte +35 -44
  87. package/dist/fermi-surface/FermiSurface.svelte.d.ts +7 -13
  88. package/dist/fermi-surface/FermiSurfaceControls.svelte +6 -20
  89. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
  90. package/dist/fermi-surface/FermiSurfaceScene.svelte +64 -136
  91. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
  92. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +9 -6
  93. package/dist/fermi-surface/compute.js +25 -58
  94. package/dist/fermi-surface/parse.js +54 -88
  95. package/dist/file-viewer/JsonBrowser.svelte +1043 -0
  96. package/dist/file-viewer/JsonBrowser.svelte.d.ts +9 -0
  97. package/dist/file-viewer/PlotPanel.svelte +350 -0
  98. package/dist/file-viewer/PlotPanel.svelte.d.ts +9 -0
  99. package/dist/file-viewer/TrajectoryWithDos.svelte +30 -0
  100. package/dist/file-viewer/TrajectoryWithDos.svelte.d.ts +10 -0
  101. package/dist/file-viewer/detect.d.ts +11 -0
  102. package/dist/file-viewer/detect.js +381 -0
  103. package/dist/file-viewer/eligibility.d.ts +4 -0
  104. package/dist/file-viewer/eligibility.js +53 -0
  105. package/dist/file-viewer/host-protocol.d.ts +50 -0
  106. package/dist/file-viewer/host-transfer.d.ts +25 -0
  107. package/dist/file-viewer/host-transfer.js +42 -0
  108. package/dist/file-viewer/index.d.ts +5 -0
  109. package/dist/file-viewer/index.js +5 -0
  110. package/dist/file-viewer/main.d.ts +44 -0
  111. package/dist/file-viewer/main.js +535 -0
  112. package/dist/file-viewer/parse.d.ts +9 -0
  113. package/dist/file-viewer/parse.js +170 -0
  114. package/dist/file-viewer/plot-utils.d.ts +24 -0
  115. package/dist/file-viewer/plot-utils.js +191 -0
  116. package/dist/file-viewer/types.d.ts +4 -0
  117. package/dist/file-viewer/types.js +5 -0
  118. package/dist/heatmap-matrix/HeatmapMatrix.svelte +153 -219
  119. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +2 -2
  120. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +9 -7
  121. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +1 -1
  122. package/dist/heatmap-matrix/index.d.ts +5 -0
  123. package/dist/icons.d.ts +4 -0
  124. package/dist/icons.js +4 -0
  125. package/dist/index.d.ts +2 -2
  126. package/dist/index.js +1 -1
  127. package/dist/io/ExportPane.svelte +11 -7
  128. package/dist/io/decompress.d.ts +4 -1
  129. package/dist/io/decompress.js +24 -36
  130. package/dist/io/export.d.ts +11 -4
  131. package/dist/io/export.js +75 -19
  132. package/dist/io/fetch.d.ts +0 -3
  133. package/dist/io/fetch.js +0 -11
  134. package/dist/io/file-drop.js +60 -35
  135. package/dist/io/index.d.ts +0 -1
  136. package/dist/io/index.js +2 -9
  137. package/dist/io/is-binary.d.ts +9 -0
  138. package/dist/io/is-binary.js +45 -1
  139. package/dist/io/url-drop.d.ts +2 -0
  140. package/dist/io/url-drop.js +40 -40
  141. package/dist/isosurface/Isosurface.svelte +700 -215
  142. package/dist/isosurface/Isosurface.svelte.d.ts +7 -1
  143. package/dist/isosurface/IsosurfaceControls.svelte +590 -116
  144. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +1 -1
  145. package/dist/isosurface/VolumeSlice.svelte +224 -0
  146. package/dist/isosurface/VolumeSlice.svelte.d.ts +28 -0
  147. package/dist/isosurface/coloring.d.ts +20 -0
  148. package/dist/isosurface/coloring.js +118 -0
  149. package/dist/isosurface/geometry-worker-types.d.ts +38 -0
  150. package/dist/isosurface/geometry.worker.d.ts +1 -0
  151. package/dist/isosurface/geometry.worker.js +59 -0
  152. package/dist/isosurface/grid.d.ts +10 -0
  153. package/dist/isosurface/grid.js +31 -0
  154. package/dist/isosurface/index.d.ts +4 -0
  155. package/dist/isosurface/index.js +4 -0
  156. package/dist/isosurface/parse-vaspwave.d.ts +3 -0
  157. package/dist/isosurface/parse-vaspwave.js +138 -0
  158. package/dist/isosurface/parse.js +6 -6
  159. package/dist/isosurface/profile.d.ts +12 -0
  160. package/dist/isosurface/profile.js +19 -0
  161. package/dist/isosurface/sampling.d.ts +34 -0
  162. package/dist/isosurface/sampling.js +408 -0
  163. package/dist/isosurface/slice-rendering.d.ts +13 -0
  164. package/dist/isosurface/slice-rendering.js +79 -0
  165. package/dist/isosurface/slice.d.ts +22 -2
  166. package/dist/isosurface/slice.js +200 -116
  167. package/dist/isosurface/types.d.ts +24 -1
  168. package/dist/isosurface/types.js +120 -8
  169. package/dist/json-path.d.ts +4 -0
  170. package/dist/json-path.js +89 -0
  171. package/dist/labels.d.ts +6 -2
  172. package/dist/labels.js +44 -14
  173. package/dist/layout/FullscreenButton.svelte +2 -1
  174. package/dist/layout/FullscreenToggle.svelte +10 -4
  175. package/dist/layout/InfoCard.svelte +8 -21
  176. package/dist/layout/InfoTag.svelte +1 -3
  177. package/dist/layout/NumberRangeInput.svelte +46 -0
  178. package/dist/layout/NumberRangeInput.svelte.d.ts +12 -0
  179. package/dist/layout/PropertyFilter.svelte +2 -6
  180. package/dist/layout/SettingsSection.svelte +57 -62
  181. package/dist/layout/SettingsSection.svelte.d.ts +6 -7
  182. package/dist/layout/SubpageGrid.svelte +3 -1
  183. package/dist/layout/ViewerChrome.svelte +16 -11
  184. package/dist/layout/ViewerChrome.svelte.d.ts +2 -1
  185. package/dist/layout/fullscreen.js +3 -5
  186. package/dist/layout/fullscreen.svelte.js +1 -2
  187. package/dist/layout/index.d.ts +1 -0
  188. package/dist/layout/index.js +1 -0
  189. package/dist/layout/json-tree/JsonNode.svelte +22 -59
  190. package/dist/layout/json-tree/JsonTree.svelte +101 -172
  191. package/dist/layout/json-tree/JsonValue.svelte +9 -32
  192. package/dist/layout/json-tree/utils.d.ts +0 -3
  193. package/dist/layout/json-tree/utils.js +50 -188
  194. package/dist/marching-cubes.d.ts +8 -1
  195. package/dist/marching-cubes.js +115 -48
  196. package/dist/math.d.ts +5 -2
  197. package/dist/math.js +48 -38
  198. package/dist/overlays/ContextMenu.svelte +19 -34
  199. package/dist/overlays/CopyButton.svelte +11 -5
  200. package/dist/overlays/DragControlTab.svelte +6 -1
  201. package/dist/overlays/DraggablePane.svelte +110 -74
  202. package/dist/overlays/DraggablePane.svelte.d.ts +2 -1
  203. package/dist/overlays/GlassChip.svelte +32 -0
  204. package/dist/overlays/GlassChip.svelte.d.ts +8 -0
  205. package/dist/overlays/InfoPaneCards.svelte +11 -23
  206. package/dist/overlays/index.d.ts +7 -0
  207. package/dist/overlays/index.js +26 -0
  208. package/dist/overlays/portal.d.ts +2 -0
  209. package/dist/overlays/portal.js +14 -0
  210. package/dist/periodic-table/PeriodicTable.svelte +113 -145
  211. package/dist/periodic-table/PeriodicTable.svelte.d.ts +5 -3
  212. package/dist/periodic-table/PeriodicTableControls.svelte +37 -115
  213. package/dist/periodic-table/TableInset.svelte +9 -4
  214. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +68 -105
  215. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -8
  216. package/dist/phase-diagram/PhaseDiagramControls.svelte +70 -94
  217. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +1 -1
  218. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +2 -1
  219. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +12 -12
  220. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +54 -58
  221. package/dist/phase-diagram/TdbInfoPanel.svelte +21 -15
  222. package/dist/phase-diagram/build-diagram.js +4 -9
  223. package/dist/phase-diagram/diagram-input.d.ts +1 -2
  224. package/dist/phase-diagram/parse.js +15 -15
  225. package/dist/phase-diagram/svg-to-diagram.js +28 -27
  226. package/dist/phase-diagram/utils.js +2 -3
  227. package/dist/plot/bar/BarPlot.svelte +461 -426
  228. package/dist/plot/bar/BarPlot.svelte.d.ts +2 -0
  229. package/dist/plot/bar/BarPlotControls.svelte +1 -3
  230. package/dist/plot/bar/BarPlotControls.svelte.d.ts +4 -6
  231. package/dist/plot/bar/SpacegroupBarPlot.svelte +46 -77
  232. package/dist/plot/bar/data.d.ts +5 -4
  233. package/dist/plot/bar/data.js +2 -1
  234. package/dist/plot/box/BoxPlot.svelte +322 -226
  235. package/dist/plot/box/BoxPlot.svelte.d.ts +2 -0
  236. package/dist/plot/box/Violin.svelte.d.ts +1 -0
  237. package/dist/plot/box/box-plot.js +1 -1
  238. package/dist/plot/core/auto-place.d.ts +1 -1
  239. package/dist/plot/core/auto-place.js +2 -2
  240. package/dist/plot/core/axis-utils.d.ts +12 -7
  241. package/dist/plot/core/axis-utils.js +48 -48
  242. package/dist/plot/core/components/AxisLabel.svelte +82 -20
  243. package/dist/plot/core/components/AxisLabel.svelte.d.ts +1 -0
  244. package/dist/plot/core/components/ColorBar.svelte +101 -106
  245. package/dist/plot/core/components/ColorScaleSelect.svelte +1 -1
  246. package/dist/plot/core/components/FillArea.svelte +10 -17
  247. package/dist/plot/core/components/HierarchyControls.svelte +249 -0
  248. package/dist/plot/{sunburst/SunburstControls.svelte.d.ts → core/components/HierarchyControls.svelte.d.ts} +12 -8
  249. package/dist/plot/core/components/InteractiveAxisLabel.svelte +1 -1
  250. package/dist/plot/core/components/InteractiveAxisLabel.svelte.d.ts +1 -1
  251. package/dist/plot/core/components/Line.svelte +18 -9
  252. package/dist/plot/core/components/Line.svelte.d.ts +2 -0
  253. package/dist/plot/core/components/PlotAxis.svelte +40 -17
  254. package/dist/plot/core/components/PlotControls.svelte +65 -41
  255. package/dist/plot/core/components/PlotLegend.svelte +31 -35
  256. package/dist/plot/core/components/PlotMarginals.svelte +616 -0
  257. package/dist/plot/core/components/PlotMarginals.svelte.d.ts +15 -0
  258. package/dist/plot/core/components/PlotTooltip.svelte +1 -1
  259. package/dist/plot/core/components/PortalSelect.svelte +4 -8
  260. package/dist/plot/core/components/ReferenceLine.svelte +27 -24
  261. package/dist/plot/core/components/ReferenceLine3D.svelte +54 -57
  262. package/dist/plot/core/components/ReferencePlane.svelte +7 -8
  263. package/dist/plot/core/components/ZeroLines.svelte +4 -8
  264. package/dist/plot/core/components/ZoomRect.svelte +1 -2
  265. package/dist/plot/core/components/index.d.ts +1 -0
  266. package/dist/plot/core/components/index.js +1 -0
  267. package/dist/plot/core/data-cleaning-signal.d.ts +46 -0
  268. package/dist/plot/core/data-cleaning-signal.js +467 -0
  269. package/dist/plot/core/data-cleaning.d.ts +2 -42
  270. package/dist/plot/core/data-cleaning.js +27 -474
  271. package/dist/plot/core/data-transform.d.ts +1 -2
  272. package/dist/plot/core/data-transform.js +9 -15
  273. package/dist/plot/core/fill-utils.d.ts +3 -1
  274. package/dist/plot/core/fill-utils.js +28 -6
  275. package/dist/plot/core/index.d.ts +1 -0
  276. package/dist/plot/core/index.js +1 -0
  277. package/dist/plot/core/interactions.js +0 -2
  278. package/dist/plot/core/layout.d.ts +15 -6
  279. package/dist/plot/core/layout.js +57 -38
  280. package/dist/plot/core/marginals.d.ts +170 -0
  281. package/dist/plot/core/marginals.js +436 -0
  282. package/dist/plot/core/pan-zoom.svelte.d.ts +2 -4
  283. package/dist/plot/core/pan-zoom.svelte.js +34 -17
  284. package/dist/plot/core/placed-tween.svelte.d.ts +3 -0
  285. package/dist/plot/core/placed-tween.svelte.js +68 -21
  286. package/dist/plot/core/reference-line.js +1 -1
  287. package/dist/plot/core/scales.d.ts +23 -0
  288. package/dist/plot/core/scales.js +39 -13
  289. package/dist/plot/core/svg.js +0 -1
  290. package/dist/plot/core/types/fills.d.ts +101 -0
  291. package/dist/plot/core/types/fills.js +15 -0
  292. package/dist/plot/core/types/plot-3d.d.ts +87 -0
  293. package/dist/plot/core/types/plot-3d.js +4 -0
  294. package/dist/plot/core/types/reference-lines.d.ts +140 -0
  295. package/dist/plot/core/types/reference-lines.js +9 -0
  296. package/dist/plot/core/types.d.ts +29 -324
  297. package/dist/plot/core/types.js +23 -20
  298. package/dist/plot/core/utils/hierarchy-chart.d.ts +52 -0
  299. package/dist/plot/core/utils/hierarchy-chart.js +191 -0
  300. package/dist/plot/core/utils/hierarchy-labels.d.ts +20 -0
  301. package/dist/plot/core/utils/hierarchy-labels.js +100 -0
  302. package/dist/plot/core/utils/label-placement.js +2 -2
  303. package/dist/plot/histogram/Histogram.svelte +314 -340
  304. package/dist/plot/histogram/Histogram.svelte.d.ts +7 -7
  305. package/dist/plot/histogram/HistogramControls.svelte +30 -28
  306. package/dist/plot/histogram/histogram.d.ts +31 -0
  307. package/dist/plot/histogram/histogram.js +70 -0
  308. package/dist/plot/histogram/index.d.ts +1 -0
  309. package/dist/plot/histogram/index.js +1 -0
  310. package/dist/plot/index.d.ts +1 -0
  311. package/dist/plot/index.js +1 -0
  312. package/dist/plot/sankey/Sankey.svelte +78 -69
  313. package/dist/plot/sankey/Sankey.svelte.d.ts +2 -2
  314. package/dist/plot/sankey/SankeyControls.svelte +22 -16
  315. package/dist/plot/sankey/sankey.js +13 -9
  316. package/dist/plot/scatter/BinnedScatterPlot.svelte +311 -141
  317. package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +7 -0
  318. package/dist/plot/scatter/ElementScatter.svelte +4 -1
  319. package/dist/plot/scatter/ScatterPlot.svelte +517 -410
  320. package/dist/plot/scatter/ScatterPlot.svelte.d.ts +2 -0
  321. package/dist/plot/scatter/ScatterPlotControls.svelte +18 -19
  322. package/dist/plot/scatter/ScatterPlotControls.svelte.d.ts +1 -1
  323. package/dist/plot/scatter/ScatterPoint.svelte +16 -9
  324. package/dist/plot/scatter/adaptive-density.d.ts +1 -1
  325. package/dist/plot/scatter/adaptive-density.js +36 -20
  326. package/dist/plot/scatter/binned-scatter-types.d.ts +3 -2
  327. package/dist/plot/scatter/binned-scatter-types.js +6 -1
  328. package/dist/plot/scatter/scatter-data.d.ts +1 -1
  329. package/dist/plot/scatter/scatter-data.js +8 -7
  330. package/dist/plot/scatter-3d/ScatterPlot3D.svelte +25 -34
  331. package/dist/plot/scatter-3d/ScatterPlot3D.svelte.d.ts +2 -2
  332. package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte +8 -5
  333. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte +113 -116
  334. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte.d.ts +2 -2
  335. package/dist/plot/scatter-3d/Surface3D.svelte +4 -13
  336. package/dist/plot/sunburst/Sunburst.svelte +269 -347
  337. package/dist/plot/sunburst/Sunburst.svelte.d.ts +2 -2
  338. package/dist/plot/sunburst/index.d.ts +1 -1
  339. package/dist/plot/sunburst/index.js +2 -1
  340. package/dist/plot/sunburst/render.d.ts +2 -2
  341. package/dist/plot/sunburst/render.js +47 -22
  342. package/dist/plot/sunburst/sunburst.d.ts +5 -1
  343. package/dist/plot/sunburst/sunburst.js +10 -3
  344. package/dist/plot/treemap/Treemap.svelte +1022 -0
  345. package/dist/plot/treemap/Treemap.svelte.d.ts +90 -0
  346. package/dist/plot/treemap/index.d.ts +4 -0
  347. package/dist/plot/treemap/index.js +4 -0
  348. package/dist/plot/treemap/labels.d.ts +38 -0
  349. package/dist/plot/treemap/labels.js +80 -0
  350. package/dist/plot/treemap/treemap.d.ts +28 -0
  351. package/dist/plot/treemap/treemap.js +102 -0
  352. package/dist/rdf/RdfPlot.svelte +37 -59
  353. package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
  354. package/dist/rdf/calc-rdf.js +63 -52
  355. package/dist/rdf/index.d.ts +0 -1
  356. package/dist/sanitize.js +85 -27
  357. package/dist/scene/SceneCamera.svelte +1 -1
  358. package/dist/scene/SceneCamera.svelte.d.ts +1 -1
  359. package/dist/scene/bind-renderer.svelte.js +14 -6
  360. package/dist/scene/index.d.ts +1 -2
  361. package/dist/scene/index.js +1 -1
  362. package/dist/scene/{props.js → props.svelte.js} +15 -1
  363. package/dist/settings.d.ts +19 -9
  364. package/dist/settings.js +229 -525
  365. package/dist/spectral/Bands.svelte +207 -221
  366. package/dist/spectral/BandsAndDos.svelte +11 -9
  367. package/dist/spectral/BrillouinBandsDos.svelte +19 -42
  368. package/dist/spectral/Dos.svelte +92 -93
  369. package/dist/spectral/helpers.d.ts +3 -3
  370. package/dist/spectral/helpers.js +65 -140
  371. package/dist/state.svelte.js +5 -18
  372. package/dist/structure/Arrow.svelte +5 -18
  373. package/dist/structure/ArrowInstances.svelte +160 -0
  374. package/dist/structure/ArrowInstances.svelte.d.ts +16 -0
  375. package/dist/structure/AtomLegend.svelte +120 -85
  376. package/dist/structure/AtomLegend.svelte.d.ts +2 -3
  377. package/dist/structure/Bond.svelte +31 -23
  378. package/dist/structure/CanvasTooltip.svelte +15 -3
  379. package/dist/structure/CellSelect.svelte +45 -35
  380. package/dist/structure/Cylinder.svelte +24 -40
  381. package/dist/structure/InstancedAtoms.svelte +114 -0
  382. package/dist/structure/InstancedAtoms.svelte.d.ts +15 -0
  383. package/dist/structure/Lattice.svelte +85 -149
  384. package/dist/structure/SiteLabels.svelte +122 -0
  385. package/dist/structure/SiteLabels.svelte.d.ts +18 -0
  386. package/dist/structure/Structure.svelte +636 -504
  387. package/dist/structure/Structure.svelte.d.ts +4 -2
  388. package/dist/structure/StructureCarousel.svelte +637 -0
  389. package/dist/structure/StructureCarousel.svelte.d.ts +19 -0
  390. package/dist/structure/StructureControls.svelte +165 -425
  391. package/dist/structure/StructureControls.svelte.d.ts +1 -1
  392. package/dist/structure/StructureExportPane.svelte +17 -21
  393. package/dist/structure/StructureInfoPane.svelte +128 -133
  394. package/dist/structure/StructureInfoPane.svelte.d.ts +1 -1
  395. package/dist/structure/StructureScene.svelte +535 -578
  396. package/dist/structure/StructureScene.svelte.d.ts +6 -2
  397. package/dist/structure/StructureViewport.svelte +451 -0
  398. package/dist/structure/StructureViewport.svelte.d.ts +65 -0
  399. package/dist/structure/atom-label-placement.d.ts +16 -12
  400. package/dist/structure/atom-label-placement.js +70 -37
  401. package/dist/structure/atom-properties.d.ts +2 -0
  402. package/dist/structure/atom-properties.js +105 -38
  403. package/dist/structure/bond-order-perception.js +3 -8
  404. package/dist/structure/bonding.d.ts +9 -3
  405. package/dist/structure/bonding.js +95 -46
  406. package/dist/structure/edit-history.d.ts +6 -0
  407. package/dist/structure/edit-history.js +27 -0
  408. package/dist/structure/export.d.ts +1 -0
  409. package/dist/structure/export.js +89 -105
  410. package/dist/structure/format-detect.d.ts +1 -0
  411. package/dist/structure/format-detect.js +20 -0
  412. package/dist/structure/geometry.d.ts +9 -0
  413. package/dist/structure/geometry.js +27 -0
  414. package/dist/structure/index.d.ts +16 -1
  415. package/dist/structure/index.js +15 -10
  416. package/dist/structure/measure.d.ts +1 -1
  417. package/dist/structure/measure.js +6 -12
  418. package/dist/structure/parse.d.ts +2 -1
  419. package/dist/structure/parse.js +272 -313
  420. package/dist/structure/partial-occupancy.js +10 -5
  421. package/dist/structure/pbc.js +85 -107
  422. package/dist/structure/polyhedra.d.ts +0 -1
  423. package/dist/structure/polyhedra.js +7 -21
  424. package/dist/structure/prop-groups.d.ts +85 -0
  425. package/dist/structure/prop-groups.js +18 -0
  426. package/dist/structure/supercell.d.ts +1 -2
  427. package/dist/structure/supercell.js +7 -13
  428. package/dist/symmetry/SymmetryElements.svelte +11 -15
  429. package/dist/symmetry/SymmetryStats.svelte +55 -71
  430. package/dist/symmetry/WyckoffTable.svelte +10 -28
  431. package/dist/symmetry/cell-transform.js +6 -14
  432. package/dist/symmetry/index.d.ts +1 -0
  433. package/dist/symmetry/index.js +13 -10
  434. package/dist/symmetry/spacegroups.js +3 -2
  435. package/dist/table/HeatmapTable.svelte +1142 -447
  436. package/dist/table/HeatmapTable.svelte.d.ts +12 -2
  437. package/dist/table/ToggleMenu.svelte +168 -53
  438. package/dist/table/ToggleMenu.svelte.d.ts +1 -1
  439. package/dist/table/index.d.ts +21 -6
  440. package/dist/table/index.js +34 -21
  441. package/dist/theme/ThemeControl.svelte +16 -8
  442. package/dist/theme/embedded.d.ts +18 -0
  443. package/dist/theme/embedded.js +206 -0
  444. package/dist/theme/index.d.ts +5 -5
  445. package/dist/theme/index.js +5 -12
  446. package/dist/theme/themes.mjs +44 -66
  447. package/dist/tooltip/KCoords.svelte +4 -1
  448. package/dist/tooltip/TooltipContent.svelte +3 -6
  449. package/dist/tooltip/TooltipContent.svelte.d.ts +1 -1
  450. package/dist/tooltip/index.d.ts +8 -1
  451. package/dist/trajectory/Trajectory.svelte +613 -386
  452. package/dist/trajectory/Trajectory.svelte.d.ts +1 -1
  453. package/dist/trajectory/TrajectoryError.svelte +12 -74
  454. package/dist/trajectory/TrajectoryExportPane.svelte +14 -32
  455. package/dist/trajectory/TrajectoryInfoPane.svelte +127 -164
  456. package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +2 -1
  457. package/dist/trajectory/extract.js +61 -49
  458. package/dist/trajectory/format-detect.d.ts +2 -0
  459. package/dist/trajectory/format-detect.js +17 -13
  460. package/dist/trajectory/frame-reader.d.ts +2 -0
  461. package/dist/trajectory/frame-reader.js +35 -32
  462. package/dist/trajectory/helpers.d.ts +2 -0
  463. package/dist/trajectory/helpers.js +34 -56
  464. package/dist/trajectory/index.d.ts +1 -0
  465. package/dist/trajectory/index.js +5 -8
  466. package/dist/trajectory/parse/ase.js +1 -1
  467. package/dist/trajectory/parse/h5-utils.d.ts +13 -0
  468. package/dist/trajectory/parse/h5-utils.js +109 -0
  469. package/dist/trajectory/parse/hdf5.d.ts +1 -1
  470. package/dist/trajectory/parse/hdf5.js +116 -106
  471. package/dist/trajectory/parse/index.d.ts +6 -6
  472. package/dist/trajectory/parse/index.js +25 -33
  473. package/dist/trajectory/parse/lammps.js +8 -12
  474. package/dist/trajectory/parse/vasp.js +10 -7
  475. package/dist/trajectory/parse/vaspout-electronic.d.ts +13 -0
  476. package/dist/trajectory/parse/vaspout-electronic.js +207 -0
  477. package/dist/trajectory/parse/vaspout-h5.d.ts +4 -0
  478. package/dist/trajectory/parse/vaspout-h5.js +281 -0
  479. package/dist/trajectory/parse/xyz.js +59 -9
  480. package/dist/trajectory/plotting.d.ts +8 -9
  481. package/dist/trajectory/plotting.js +113 -64
  482. package/dist/utils.d.ts +3 -0
  483. package/dist/utils.js +7 -0
  484. package/dist/xrd/XrdPlot.svelte +79 -118
  485. package/dist/xrd/broadening.js +2 -1
  486. package/dist/xrd/calc-xrd.js +24 -62
  487. package/dist/xrd/parse.d.ts +0 -1
  488. package/dist/xrd/parse.js +69 -95
  489. package/package.json +94 -34
  490. package/readme.md +6 -5
  491. package/dist/api/mp.d.ts +0 -6
  492. package/dist/api/mp.js +0 -22
  493. package/dist/plot/sunburst/SunburstControls.svelte +0 -200
  494. package/dist/scene/types.d.ts +0 -26
  495. package/dist/tooltip/types.d.ts +0 -8
  496. package/dist/trajectory/constants.d.ts +0 -6
  497. package/dist/trajectory/constants.js +0 -11
  498. /package/dist/{scene/types.js → file-viewer/host-protocol.js} +0 -0
  499. /package/dist/{tooltip/types.js → isosurface/geometry-worker-types.js} +0 -0
@@ -0,0 +1,90 @@
1
+ import type { D3InterpolateName } from '../../colors';
2
+ import type { Vec2 } from '../../math';
3
+ import type { BasePlotProps, LegendConfig, SunburstLabelText, SunburstSort, SunburstValueMode } from '..';
4
+ import { ColorBar } from '..';
5
+ import type { Rect, Sides } from '../core/layout';
6
+ import type { PositionedArc } from '../sunburst/sunburst';
7
+ import { type TreemapLabelFit, type TreemapLabelFormatter } from './labels';
8
+ import type { TreemapNode, TreemapNodeHandlerProps } from './treemap';
9
+ import type { ComponentProps, Snippet } from 'svelte';
10
+ import type { HTMLAttributes } from 'svelte/elements';
11
+ import { type TweenOptions } from 'svelte/motion';
12
+ declare function $$render<Metadata extends Record<string, unknown> = Record<string, unknown>>(): {
13
+ props: HTMLAttributes<HTMLDivElement> & Omit<BasePlotProps, "change"> & {
14
+ data?: TreemapNode<Metadata> | TreemapNode<Metadata>[];
15
+ value_mode?: SunburstValueMode;
16
+ sort?: SunburstSort;
17
+ level_lighten?: number;
18
+ min_fraction?: number;
19
+ other_label?: string;
20
+ max_depth?: number;
21
+ padding_inner?: number;
22
+ padding_top?: number;
23
+ padding_outer?: number;
24
+ show_labels?: boolean;
25
+ label_text?: SunburstLabelText;
26
+ label_formatter?: TreemapLabelFormatter<Metadata>;
27
+ label_fit?: TreemapLabelFit;
28
+ label_min_font_size?: number;
29
+ label_max_font_size?: number;
30
+ parent_label_font_size?: number;
31
+ zoom_on_click?: boolean;
32
+ zoom_root_id?: string | number | null;
33
+ show_breadcrumbs?: boolean;
34
+ color_values?: (rect: PositionedArc<Metadata>) => number | null;
35
+ color_scale?: D3InterpolateName;
36
+ color_range?: Vec2;
37
+ colorbar?: ComponentProps<typeof ColorBar> | null;
38
+ export_buttons?: boolean;
39
+ export_filename?: string;
40
+ tween?: Omit<TweenOptions<Rect[]>, `interpolate`>;
41
+ value_format?: string;
42
+ padding?: Sides;
43
+ legend?: LegendConfig | null;
44
+ show_legend?: boolean;
45
+ tooltip?: Snippet<[TreemapNodeHandlerProps<Metadata>]>;
46
+ cell_content?: Snippet<[{
47
+ arc: PositionedArc<Metadata>;
48
+ rect: Rect;
49
+ }]>;
50
+ change?: (data: TreemapNodeHandlerProps<Metadata> | null) => void;
51
+ on_node_click?: (data: TreemapNodeHandlerProps<Metadata> & {
52
+ event: MouseEvent | KeyboardEvent;
53
+ }) => void;
54
+ on_node_hover?: (data: (TreemapNodeHandlerProps<Metadata> & {
55
+ event: MouseEvent | FocusEvent;
56
+ }) | null) => void;
57
+ on_zoom?: (data: {
58
+ root: TreemapNodeHandlerProps<Metadata> | null;
59
+ }) => void;
60
+ header_controls?: Snippet<[{
61
+ height: number;
62
+ width: number;
63
+ fullscreen: boolean;
64
+ }]>;
65
+ controls_extra?: Snippet<[{
66
+ zoom_root_id: string | number | null;
67
+ }]>;
68
+ };
69
+ exports: {};
70
+ bindings: "show_controls" | "data" | "show_labels" | "fullscreen" | "hovered" | "controls_open" | "padding_inner" | "padding_top" | "padding_outer" | "value_mode" | "max_depth" | "min_fraction" | "label_text" | "zoom_on_click" | "show_breadcrumbs" | "zoom_root_id";
71
+ slots: {};
72
+ events: {};
73
+ };
74
+ declare class __sveltets_Render<Metadata extends Record<string, unknown> = Record<string, unknown>> {
75
+ props(): ReturnType<typeof $$render<Metadata>>['props'];
76
+ events(): ReturnType<typeof $$render<Metadata>>['events'];
77
+ slots(): ReturnType<typeof $$render<Metadata>>['slots'];
78
+ bindings(): "show_controls" | "data" | "show_labels" | "fullscreen" | "hovered" | "controls_open" | "padding_inner" | "padding_top" | "padding_outer" | "value_mode" | "max_depth" | "min_fraction" | "label_text" | "zoom_on_click" | "show_breadcrumbs" | "zoom_root_id";
79
+ exports(): {};
80
+ }
81
+ interface $$IsomorphicComponent {
82
+ new <Metadata extends Record<string, unknown> = Record<string, unknown>>(options: import('svelte').ComponentConstructorOptions<ReturnType<__sveltets_Render<Metadata>['props']>>): import('svelte').SvelteComponent<ReturnType<__sveltets_Render<Metadata>['props']>, ReturnType<__sveltets_Render<Metadata>['events']>, ReturnType<__sveltets_Render<Metadata>['slots']>> & {
83
+ $$bindings?: ReturnType<__sveltets_Render<Metadata>['bindings']>;
84
+ } & ReturnType<__sveltets_Render<Metadata>['exports']>;
85
+ <Metadata extends Record<string, unknown> = Record<string, unknown>>(internal: unknown, props: ReturnType<__sveltets_Render<Metadata>['props']> & {}): ReturnType<__sveltets_Render<Metadata>['exports']>;
86
+ z_$$bindings?: ReturnType<__sveltets_Render<any>['bindings']>;
87
+ }
88
+ declare const Treemap: $$IsomorphicComponent;
89
+ type Treemap<Metadata extends Record<string, unknown> = Record<string, unknown>> = InstanceType<typeof Treemap<Metadata>>;
90
+ export default Treemap;
@@ -0,0 +1,4 @@
1
+ export * from './treemap';
2
+ export type { TreemapLabelFit, TreemapLabelFormatter, TreemapLabelLine } from './labels';
3
+ export { default as Treemap } from './Treemap.svelte';
4
+ export { default as TreemapControls } from '../core/components/HierarchyControls.svelte';
@@ -0,0 +1,4 @@
1
+ export * from './treemap';
2
+ export { default as Treemap } from './Treemap.svelte';
3
+ // Shared with Sunburst; pass chart="treemap"
4
+ export { default as TreemapControls } from '../core/components/HierarchyControls.svelte';
@@ -0,0 +1,38 @@
1
+ import type { Rect } from '../core/layout';
2
+ import type { TreemapArc } from './treemap';
3
+ export type TreemapLabelFit = `hide` | `shrink` | `clip`;
4
+ export interface TreemapLabelLine {
5
+ text: string;
6
+ class?: string;
7
+ font_scale?: number;
8
+ font_weight?: string | number;
9
+ opacity?: number;
10
+ fill?: string;
11
+ }
12
+ type TreemapLabelContent = string | TreemapLabelLine | null | undefined;
13
+ export type TreemapLabelFormatter<Metadata extends Record<string, unknown> = Record<string, unknown>> = (arc: TreemapArc<Metadata>) => TreemapLabelContent | readonly TreemapLabelContent[];
14
+ export interface TreemapLabelPlacement {
15
+ x: number;
16
+ lines: (TreemapLabelLine & {
17
+ y: number;
18
+ })[];
19
+ font_size: number;
20
+ header: boolean;
21
+ dominant_baseline: `central`;
22
+ transform?: string;
23
+ }
24
+ interface TreemapLabelPlacementOptions {
25
+ rect: Rect;
26
+ lines: readonly TreemapLabelLine[];
27
+ header: boolean;
28
+ fit: TreemapLabelFit;
29
+ min_font_size: number;
30
+ max_font_size: number;
31
+ padding_top: number;
32
+ margin: number;
33
+ measure_line: (line: TreemapLabelLine, font_size: number) => number;
34
+ }
35
+ export declare const safe_font_size: (font_size: number, fallback: number) => number;
36
+ export declare function normalize_treemap_label_lines(content: ReturnType<TreemapLabelFormatter>): TreemapLabelLine[];
37
+ export declare function place_treemap_label({ rect, lines, header, fit, min_font_size, max_font_size, padding_top, margin, measure_line, }: TreemapLabelPlacementOptions): TreemapLabelPlacement | null;
38
+ export {};
@@ -0,0 +1,80 @@
1
+ const LINE_HEIGHT = 1.1;
2
+ const MIN_FONT_SIZE = 0.5;
3
+ const MIN_FONT_SCALE = 0.05;
4
+ // Coerce a user-provided font size to a usable px value (0.5px floor guards
5
+ // against zero/negative sizes; non-finite input falls back)
6
+ export const safe_font_size = (font_size, fallback) => Number.isFinite(font_size) ? Math.max(MIN_FONT_SIZE, font_size) : fallback;
7
+ export function normalize_treemap_label_lines(content) {
8
+ if (content == null)
9
+ return [];
10
+ const lines = Array.isArray(content) ? content : [content];
11
+ return lines.flatMap((line) => {
12
+ const normalized = typeof line === `string` ? { text: line } : line;
13
+ return normalized?.text ? [{ ...normalized }] : [];
14
+ });
15
+ }
16
+ const line_scale = (line) => Number.isFinite(line.font_scale) ? Math.max(MIN_FONT_SCALE, line.font_scale ?? 1) : 1;
17
+ function block_metrics(lines, font_size, measure_line) {
18
+ let width = 0;
19
+ let height = 0;
20
+ for (const line of lines) {
21
+ const line_font_size = font_size * line_scale(line);
22
+ width = Math.max(width, measure_line(line, line_font_size));
23
+ height += line_font_size * LINE_HEIGHT;
24
+ }
25
+ return { width, height };
26
+ }
27
+ export function place_treemap_label({ rect, lines, header, fit, min_font_size, max_font_size, padding_top, margin, measure_line, }) {
28
+ if (lines.length === 0)
29
+ return null;
30
+ const safe_max_font_size = safe_font_size(max_font_size, 11);
31
+ const safe_min_font_size = Math.min(safe_max_font_size, safe_font_size(min_font_size, MIN_FONT_SIZE));
32
+ const header_height = Math.min(rect.height, padding_top);
33
+ const available_width = Math.max(0, rect.width - 2 * margin);
34
+ const label_height = header ? header_height : rect.height;
35
+ const available_height = Math.max(0, label_height - 2 * (header ? 1 : margin));
36
+ // Single guard for all degenerate geometry (zero/negative/NaN rects, missing
37
+ // header strips, margin-swallowed slivers): negated > 0 so NaN also bails
38
+ // instead of emitting NaN SVG coordinates, same idiom as tile_rects.
39
+ if (!(available_width > 0) || !(available_height > 0))
40
+ return null;
41
+ const max_metrics = block_metrics(lines, safe_max_font_size, measure_line);
42
+ const fit_ratio = (block_width, block_height) => block_width > 0 && block_height > 0
43
+ ? Math.min(1, available_width / block_width, available_height / block_height)
44
+ : 0;
45
+ const horizontal_ratio = fit_ratio(max_metrics.width, max_metrics.height);
46
+ // rotated 90°: the block's width runs along the cell's height (swapped args)
47
+ const vertical_ratio = header ? 0 : fit_ratio(max_metrics.height, max_metrics.width);
48
+ const rotated = vertical_ratio > horizontal_ratio;
49
+ const best_ratio = Math.max(horizontal_ratio, vertical_ratio);
50
+ if (fit === `hide` && best_ratio < 1)
51
+ return null;
52
+ const font_size = fit === `shrink`
53
+ ? Math.max(safe_min_font_size, safe_max_font_size * best_ratio)
54
+ : safe_max_font_size;
55
+ // text metrics scale linearly with font size, so the block height at the
56
+ // final size derives from the max-size measurement — no re-measuring (which
57
+ // would miss the width cache on every frame of a zoom tween in shrink mode,
58
+ // since the fitted size varies continuously with the animated rect)
59
+ const block_height = max_metrics.height * (font_size / safe_max_font_size);
60
+ const center_x = rect.x + rect.width / 2;
61
+ const center_y = rect.y + label_height / 2;
62
+ const x = header ? rect.x + margin : center_x;
63
+ let line_top = center_y - block_height / 2;
64
+ const placed_lines = lines.map((line) => {
65
+ const font_scale = line_scale(line);
66
+ const line_height = font_size * font_scale * LINE_HEIGHT;
67
+ line_top += line_height / 2;
68
+ const y = line_top;
69
+ line_top += line_height / 2;
70
+ return { ...line, font_scale, y };
71
+ });
72
+ return {
73
+ x,
74
+ lines: placed_lines,
75
+ font_size,
76
+ header,
77
+ dominant_baseline: `central`,
78
+ ...(rotated ? { transform: `rotate(-90, ${center_x}, ${center_y})` } : {}),
79
+ };
80
+ }
@@ -0,0 +1,28 @@
1
+ import type { Rect } from '../core/layout';
2
+ import type { PositionedArc, SunburstLayoutOptions, SunburstNode, SunburstNodeHandlerProps, SunburstSort } from '../sunburst/sunburst';
3
+ export type TreemapNode<Metadata = Record<string, unknown>> = SunburstNode<Metadata>;
4
+ export type TreemapArc<Metadata = Record<string, unknown>> = PositionedArc<Metadata>;
5
+ export type TreemapNodeHandlerProps<Metadata = Record<string, unknown>> = SunburstNodeHandlerProps<Metadata>;
6
+ export interface TreemapLayoutOptions extends Omit<SunburstLayoutOptions, `sort`> {
7
+ sort?: SunburstSort;
8
+ }
9
+ export interface TilePadding {
10
+ padding_inner: number;
11
+ padding_top: number;
12
+ padding_outer: number;
13
+ }
14
+ export declare function tile_rects<Metadata>(arcs: readonly PositionedArc<Metadata>[], root_idx: number, size: {
15
+ width: number;
16
+ height: number;
17
+ }, pad: TilePadding): Rect[];
18
+ export declare function lerp_rects(prev: readonly Rect[], next: readonly Rect[], t: number): Rect[];
19
+ export interface TreemapLayoutResult<Metadata = Record<string, unknown>> {
20
+ arcs: TreemapArc<Metadata>[];
21
+ rects: Rect[];
22
+ root: TreemapArc<Metadata> | null;
23
+ max_depth: number;
24
+ }
25
+ export declare function compute_treemap_layout<Metadata = Record<string, unknown>>(data: TreemapNode<Metadata> | TreemapNode<Metadata>[], size: {
26
+ width: number;
27
+ height: number;
28
+ }, opts?: TreemapLayoutOptions & Partial<TilePadding>): TreemapLayoutResult<Metadata>;
@@ -0,0 +1,102 @@
1
+ // Layout helpers for Treemap charts. All tree semantics (value modes, sorting,
2
+ // 'Other' bucketing, color inheritance, stable ids, pre-order indexing) are
3
+ // delegated to compute_sunburst_layout — a treemap is the same hierarchy with
4
+ // squarified pixel rects instead of polar partition coordinates, so the two
5
+ // charts share data builders (sunburst_from_paths, chem_sys_sunburst_data, …)
6
+ // and value semantics (plotly branchvalues) by construction.
7
+ import { hierarchy, treemap, treemapSquarify } from 'd3-hierarchy';
8
+ import { compute_sunburst_layout } from '../sunburst/sunburst';
9
+ import { DEFAULTS } from '../../settings';
10
+ // Fresh object per call: returned rect arrays hand these to consumers, and a
11
+ // shared constant would let mutating one zero rect corrupt every other one
12
+ const zero_rect = () => ({ x: 0, y: 0, width: 0, height: 0 });
13
+ // Squarify the subtree under arcs[root_idx] into pixel rects filling `size`.
14
+ // Returns an array aligned with `arcs` by node_idx (nodes outside the subtree
15
+ // get zero rects). Separate from tree-semantics so zooming re-tiles the new
16
+ // root's subtree to the full viewport (plotly behavior) — unlike the sunburst's
17
+ // size-independent partition, squarified tiling depends on the target aspect
18
+ // ratio, so projecting one fixed layout through a zoom window would distort
19
+ // cells and scale up the fixed-px header strips.
20
+ export function tile_rects(arcs, root_idx, size, pad) {
21
+ const rects = arcs.map(zero_rect);
22
+ const root_arc = arcs[root_idx];
23
+ if (!root_arc || !(size.width > 0) || !(size.height > 0))
24
+ return rects;
25
+ // Rebuild the (already value-resolved, sorted and bucketed) subtree from the
26
+ // flat pre-order arcs: children of arc N are the top-level subtree ranges in
27
+ // (N, N.subtree_end].
28
+ const children_of = (arc) => {
29
+ const kids = [];
30
+ for (let idx = arc.node_idx + 1; idx <= arc.subtree_end; idx = arcs[idx].subtree_end + 1) {
31
+ kids.push(arcs[idx]);
32
+ }
33
+ return kids;
34
+ };
35
+ const root = hierarchy(root_arc, children_of);
36
+ // Values are assigned manually (the documented d3 way to bypass .sum()) so all
37
+ // three value modes carry over — with 'total', children summing to less than
38
+ // their parent leave unfilled space in the parent cell, matching plotly.
39
+ // Non-finite/negative values would make d3's tiling emit NaN/out-of-bounds
40
+ // rects; coerce them to zero-size instead of corrupting the whole chart.
41
+ root.each((node) => {
42
+ const { value } = node.data;
43
+ node.value = Number.isFinite(value) && value >= 0 ? value : 0;
44
+ });
45
+ const tiled = treemap()
46
+ .tile(treemapSquarify)
47
+ .size([size.width, size.height])
48
+ .paddingInner(pad.padding_inner)
49
+ // inset children within branch cells below the tiling root (the root fills
50
+ // the viewport and is labeled by breadcrumbs, not a frame + header) …
51
+ .paddingOuter((node) => (node.depth > 0 ? pad.padding_outer : 0))
52
+ // … with the top inset enlarged into the label header strip. paddingTop is
53
+ // applied after paddingOuter, overriding its top component.
54
+ .paddingTop((node) => node.depth > 0 && node.children ? Math.max(pad.padding_top, pad.padding_outer) : 0)(root);
55
+ // Clamp to the tiling area: with value_mode 'total', children exceeding their
56
+ // parent's value overflow the parent rect (d3 scales children by parent value;
57
+ // compute_sunburst_layout warns). Clamping keeps overflow inside the chart,
58
+ // mirroring the sunburst's clamp01 window projection.
59
+ const clamp_x = (val) => Math.min(Math.max(val, 0), size.width);
60
+ const clamp_y = (val) => Math.min(Math.max(val, 0), size.height);
61
+ tiled.each((node) => {
62
+ const x = clamp_x(node.x0);
63
+ const y = clamp_y(node.y0);
64
+ rects[node.data.node_idx] = {
65
+ x,
66
+ y,
67
+ width: Math.max(0, clamp_x(node.x1) - x),
68
+ height: Math.max(0, clamp_y(node.y1) - y),
69
+ };
70
+ });
71
+ return rects;
72
+ }
73
+ // Interpolate between two tilings (zoom animation). Rects are aligned by
74
+ // node_idx; frames allocate one array but reuse rect objects at t = 0/1.
75
+ export function lerp_rects(prev, next, t) {
76
+ if (t >= 1 || prev.length !== next.length)
77
+ return next;
78
+ if (t <= 0)
79
+ return prev;
80
+ return next.map((to, idx) => {
81
+ const from = prev[idx];
82
+ return {
83
+ x: from.x + (to.x - from.x) * t,
84
+ y: from.y + (to.y - from.y) * t,
85
+ width: from.width + (to.width - from.width) * t,
86
+ height: from.height + (to.height - from.height) * t,
87
+ };
88
+ });
89
+ }
90
+ // One-shot semantic layout + root tiling (tests and non-zooming callers; the
91
+ // component calls compute_sunburst_layout and tile_rects separately so zoom
92
+ // re-tiles without recomputing tree semantics).
93
+ export function compute_treemap_layout(data, size, opts = {}) {
94
+ // padding fallbacks derive from DEFAULTS.treemap to prevent drift with the component
95
+ const { padding_inner = DEFAULTS.treemap.padding_inner, padding_top = DEFAULTS.treemap.padding_top, padding_outer = DEFAULTS.treemap.padding_outer,
96
+ // descending (matching the Treemap component): squarified tiling reads best
97
+ // with the largest cell top-left and smallest bottom-right
98
+ sort = `descending`, ...tree_opts } = opts;
99
+ const { arcs, root, max_depth } = compute_sunburst_layout(data, { sort, ...tree_opts });
100
+ const rects = tile_rects(arcs, 0, size, { padding_inner, padding_top, padding_outer });
101
+ return { arcs, rects, root, max_depth };
102
+ }
@@ -21,7 +21,7 @@
21
21
  y_axis = {},
22
22
  cutoff = 15,
23
23
  n_bins = 75,
24
- pbc = [true, true, true],
24
+ pbc,
25
25
  enable_drop = false,
26
26
  on_file_drop,
27
27
  loading = $bindable(false),
@@ -56,9 +56,7 @@
56
56
 
57
57
  const compute_and_add = (content: string | ArrayBuffer, filename: string) => {
58
58
  try {
59
- const text = content instanceof ArrayBuffer
60
- ? new TextDecoder().decode(content)
61
- : content
59
+ const text = content instanceof ArrayBuffer ? new TextDecoder().decode(content) : content
62
60
  const parsed_struct = parse_any_structure(text, filename)
63
61
  if (is_crystal(parsed_struct)) {
64
62
  drag_dropped = [...drag_dropped, parsed_struct]
@@ -66,16 +64,13 @@
66
64
  error_msg = `Crystal has no lattice or sites; cannot compute RDF`
67
65
  }
68
66
  } catch (exc) {
69
- error_msg = `Failed to process structure: ${
70
- to_error(exc).message
71
- }`
67
+ error_msg = `Failed to process structure: ${to_error(exc).message}`
72
68
  }
73
69
  }
74
70
 
75
71
  const handle_drop = create_file_drop_handler({
76
72
  allow: () => enable_drop,
77
- on_drop: (content, filename) =>
78
- (on_file_drop || compute_and_add)(content, filename),
73
+ on_drop: (content, filename) => (on_file_drop || compute_and_add)(content, filename),
79
74
  on_error: (msg) => {
80
75
  error_msg = msg
81
76
  },
@@ -85,57 +80,43 @@
85
80
  },
86
81
  })
87
82
 
88
- function handle_dragover(ev: DragEvent) {
89
- ev.preventDefault()
90
- if (ev.dataTransfer) ev.dataTransfer.dropEffect = `copy`
83
+ function handle_dragover(event: DragEvent) {
84
+ event.preventDefault()
85
+ if (event.dataTransfer) event.dataTransfer.dropEffect = `copy`
91
86
  dragging = true
92
87
  }
93
88
 
94
89
  const entries = $derived.by(() => {
95
- const result: RdfEntry[] = []
96
-
97
- // Add patterns
98
- if (patterns) {
99
- if (Array.isArray(patterns)) result.push(...patterns)
100
- else result.push(patterns)
101
- }
102
-
103
- // Add structures
104
- const struct_list: { struct: Crystal; label: string }[] = []
105
- if (structures) {
106
- if (Array.isArray(structures)) {
107
- structures.forEach((struct, idx) =>
108
- struct_list.push({
109
- struct,
110
- label: format_structure_label(struct, `Crystal ${idx + 1}`),
111
- })
112
- )
113
- } else if (is_crystal(structures)) {
114
- struct_list.push({
115
- struct: structures,
116
- label: format_structure_label(structures, ``),
117
- })
118
- } else {
119
- Object.entries(structures).forEach(([label, struct]) =>
120
- struct_list.push({ struct, label: format_structure_label(struct, label) })
121
- )
122
- }
123
- }
124
- drag_dropped.forEach((struct, idx) =>
125
- struct_list.push({
126
- struct,
127
- label: format_structure_label(struct, `Dropped ${idx + 1}`),
128
- })
129
- )
90
+ const result: RdfEntry[] = patterns
91
+ ? Array.isArray(patterns)
92
+ ? [...patterns]
93
+ : [patterns]
94
+ : []
95
+
96
+ // Normalize structures prop (single, array, or dict) plus dropped files to labeled list
97
+ const struct_list = [
98
+ ...(!structures
99
+ ? []
100
+ : Array.isArray(structures)
101
+ ? structures.map((struct, idx) => ({ struct, base: `Crystal ${idx + 1}` }))
102
+ : is_crystal(structures)
103
+ ? [{ struct: structures, base: `` }]
104
+ : Object.entries(structures).map(([base, struct]) => ({ struct, base }))),
105
+ ...drag_dropped.map((struct, idx) => ({ struct, base: `Dropped ${idx + 1}` })),
106
+ ].map(({ struct, base }) => ({ struct, label: format_structure_label(struct, base) }))
130
107
 
131
108
  for (const { struct, label } of struct_list) {
132
109
  if (mode === `element_pairs`) {
133
110
  const pairs = calculate_all_pair_rdfs(struct, { cutoff, n_bins, pbc })
134
- result.push(...pairs.map((pair) => ({
135
- label: pair.element_pair ? `${pair.element_pair[0]}-${pair.element_pair[1]}` : label,
136
- legend_group: label, // Group by structure name for multi-structure plots
137
- pattern: pair,
138
- })))
111
+ result.push(
112
+ ...pairs.map((pair) => ({
113
+ label: pair.element_pair
114
+ ? `${pair.element_pair[0]}-${pair.element_pair[1]}`
115
+ : label,
116
+ legend_group: label, // Group by structure name for multi-structure plots
117
+ pattern: pair,
118
+ })),
119
+ )
139
120
  } else {
140
121
  const pattern = calculate_rdf(struct, { cutoff, n_bins, pbc })
141
122
  result.push({ label, pattern })
@@ -146,7 +127,6 @@
146
127
 
147
128
  const max_r = $derived(Math.max(...entries.flatMap((entry) => entry.pattern.r), 0))
148
129
  const max_g = $derived(Math.max(1.2, ...entries.flatMap((entry) => entry.pattern.g_r)))
149
-
150
130
  const series = $derived<DataSeries[]>(
151
131
  entries.map((ent, idx) => ({
152
132
  x: ent.pattern.r,
@@ -182,8 +162,8 @@
182
162
  >
183
163
  <StatusMessage
184
164
  message={enable_drop
185
- ? `Drag and drop structure files here to visualize RDFs`
186
- : `No RDF data to display`}
165
+ ? `Drag and drop structure files here to visualize RDFs`
166
+ : `No RDF data to display`}
187
167
  style="border: none"
188
168
  />
189
169
  </div>
@@ -194,7 +174,7 @@
194
174
  x_axis={{ label: `r (Å)`, range: [0, max_r], ...x_axis }}
195
175
  y_axis={{ label: `g(r)`, range: [0, max_g * 1.05], ...y_axis }}
196
176
  styles={{ show_lines: true, show_points: false }}
197
- class="{rest.class ?? ``} {dragging ? `dragging` : ``}"
177
+ class={[rest.class, dragging && `dragging`]}
198
178
  style={rest.style ?? `height: 400px;`}
199
179
  ondragover={enable_drop ? handle_dragover : undefined}
200
180
  ondragleave={enable_drop ? () => (dragging = false) : undefined}
@@ -207,9 +187,7 @@
207
187
  {@const [x1, x2] = [pad.l, width - pad.r]}
208
188
  {@const [x, y] = [width - pad.r - 5, y1 - 5]}
209
189
  <line {x1} {x2} {y1} y2={y1} stroke="gray" stroke-dasharray="4" opacity="0.5" />
210
- <text {x} {y} text-anchor="end" fill="gray" font-size="0.8em">
211
- g(r) = 1
212
- </text>
190
+ <text {x} {y} text-anchor="end" fill="gray" font-size="0.8em"> g(r) = 1 </text>
213
191
  {/if}
214
192
  {/if}
215
193
  {/snippet}
@@ -22,6 +22,6 @@ type $$ComponentProps = {
22
22
  drag_dropped?: Crystal[];
23
23
  dragging?: boolean;
24
24
  } & ComponentProps<typeof ScatterPlot>;
25
- declare const RdfPlot: import("svelte").Component<$$ComponentProps, {}, "loading" | "dragging" | "error_msg" | "drag_dropped">;
25
+ declare const RdfPlot: import("svelte").Component<$$ComponentProps, {}, "dragging" | "loading" | "error_msg" | "drag_dropped">;
26
26
  type RdfPlot = ReturnType<typeof RdfPlot>;
27
27
  export default RdfPlot;