matterviz 0.3.4 → 0.3.6

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (852) hide show
  1. package/.vscode/launch.json +13 -0
  2. package/.vscodeignore +7 -0
  3. package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
  4. package/dist/assets/browser-DdDecX_W.js +1 -0
  5. package/dist/assets/export-qgn-H9y6.js +2 -0
  6. package/dist/assets/main-DiKYzti2.css +1 -0
  7. package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
  8. package/dist/extension.js +31293 -0
  9. package/dist/src/lib/FilePicker.svelte +360 -0
  10. package/dist/src/lib/MillerIndexInput.svelte +66 -0
  11. package/dist/src/lib/api/mp.ts +26 -0
  12. package/dist/src/lib/api/optimade.ts +204 -0
  13. package/dist/src/lib/app.css +247 -0
  14. package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  19. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  20. package/dist/src/lib/brillouin/compute.ts +529 -0
  21. package/dist/src/lib/brillouin/index.ts +8 -0
  22. package/dist/src/lib/brillouin/types.ts +51 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  25. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  26. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  27. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  28. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  29. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  30. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  31. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  32. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  33. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  34. package/dist/src/lib/colors/index.ts +249 -0
  35. package/dist/src/lib/composition/BarChart.svelte +297 -0
  36. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  37. package/dist/src/lib/composition/Composition.svelte +165 -0
  38. package/dist/src/lib/composition/Formula.svelte +268 -0
  39. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  40. package/dist/src/lib/composition/PieChart.svelte +323 -0
  41. package/dist/src/lib/composition/format.ts +155 -0
  42. package/dist/src/lib/composition/index.ts +37 -0
  43. package/dist/src/lib/composition/parse.ts +605 -0
  44. package/dist/src/lib/constants.ts +134 -0
  45. package/dist/src/lib/controls.ts +42 -0
  46. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  47. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  48. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  49. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  50. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  51. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  52. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  53. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  54. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  55. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  56. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  57. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  58. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  59. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  60. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  61. package/dist/src/lib/convex-hull/index.ts +202 -0
  62. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  63. package/dist/src/lib/convex-hull/types.ts +267 -0
  64. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  65. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  66. package/dist/src/lib/coordination/index.ts +9 -0
  67. package/dist/src/lib/effects.svelte.ts +48 -0
  68. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  69. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  70. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  71. package/dist/src/lib/element/ElementStats.svelte +80 -0
  72. package/dist/src/lib/element/ElementTile.svelte +484 -0
  73. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  74. package/dist/src/lib/element/data.ts +14 -0
  75. package/dist/src/lib/element/index.ts +8 -0
  76. package/dist/src/lib/element/types.ts +62 -0
  77. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  78. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  79. package/dist/src/lib/feedback/index.ts +4 -0
  80. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  81. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  84. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  85. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  86. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  87. package/dist/src/lib/fermi-surface/export.ts +64 -0
  88. package/dist/src/lib/fermi-surface/index.ts +14 -0
  89. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  90. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  91. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  92. package/dist/src/lib/fermi-surface/types.ts +159 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  94. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  95. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  96. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  97. package/dist/src/lib/icons.ts +650 -0
  98. package/dist/src/lib/index.ts +61 -0
  99. package/dist/src/lib/io/decompress.ts +92 -0
  100. package/dist/src/lib/io/export.ts +385 -0
  101. package/dist/src/lib/io/fetch.ts +46 -0
  102. package/dist/src/lib/io/file-drop.ts +51 -0
  103. package/dist/src/lib/io/index.ts +7 -0
  104. package/dist/src/lib/io/is-binary.ts +24 -0
  105. package/dist/src/lib/io/types.ts +8 -0
  106. package/dist/src/lib/io/url-drop.ts +141 -0
  107. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  108. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  109. package/dist/src/lib/isosurface/index.ts +7 -0
  110. package/dist/src/lib/isosurface/parse.ts +656 -0
  111. package/dist/src/lib/isosurface/slice.ts +175 -0
  112. package/dist/src/lib/isosurface/types.ts +309 -0
  113. package/dist/src/lib/labels.ts +320 -0
  114. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  115. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  116. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  117. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  118. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  119. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  120. package/dist/src/lib/layout/fullscreen.ts +65 -0
  121. package/dist/src/lib/layout/index.ts +11 -0
  122. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  123. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  124. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  125. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  126. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  127. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  128. package/dist/src/lib/marching-cubes.ts +614 -0
  129. package/dist/src/lib/math.ts +1081 -0
  130. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  131. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  132. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  133. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  134. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  135. package/dist/src/lib/overlays/index.ts +3 -0
  136. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  137. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  138. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  139. package/dist/src/lib/periodic-table/index.ts +12 -0
  140. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  144. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  145. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  146. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  147. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  148. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  149. package/dist/src/lib/phase-diagram/index.ts +13 -0
  150. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  151. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  152. package/dist/src/lib/phase-diagram/types.ts +144 -0
  153. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  154. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  155. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  156. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  157. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  158. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  159. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  160. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  161. package/dist/src/lib/plot/FillArea.svelte +223 -0
  162. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  163. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  164. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  165. package/dist/src/lib/plot/Line.svelte +84 -0
  166. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  167. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  168. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  169. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  170. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  171. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  172. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  173. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  174. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  175. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  176. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  177. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  178. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  179. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  180. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  181. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  182. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  183. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  184. package/dist/src/lib/plot/auto-place.ts +184 -0
  185. package/dist/src/lib/plot/axis-utils.ts +122 -0
  186. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  187. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  188. package/dist/src/lib/plot/data-transform.ts +69 -0
  189. package/dist/src/lib/plot/defaults.ts +9 -0
  190. package/dist/src/lib/plot/fill-utils.ts +494 -0
  191. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  192. package/dist/src/lib/plot/index.ts +53 -0
  193. package/dist/src/lib/plot/interactions.ts +119 -0
  194. package/dist/src/lib/plot/layout.ts +425 -0
  195. package/dist/src/lib/plot/reference-line.ts +426 -0
  196. package/dist/src/lib/plot/scales.ts +654 -0
  197. package/dist/src/lib/plot/svg.ts +23 -0
  198. package/dist/src/lib/plot/types.ts +1144 -0
  199. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  200. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  201. package/dist/src/lib/plot/utils.ts +11 -0
  202. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  203. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  204. package/dist/src/lib/rdf/index.ts +27 -0
  205. package/dist/src/lib/sanitize.ts +126 -0
  206. package/dist/src/lib/settings.ts +1479 -0
  207. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  208. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  209. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  210. package/dist/src/lib/spectral/Dos.svelte +697 -0
  211. package/dist/src/lib/spectral/helpers.ts +1381 -0
  212. package/dist/src/lib/spectral/index.ts +8 -0
  213. package/dist/src/lib/spectral/types.ts +112 -0
  214. package/dist/src/lib/state.svelte.ts +64 -0
  215. package/dist/src/lib/structure/Arrow.svelte +72 -0
  216. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  217. package/dist/src/lib/structure/Bond.svelte +140 -0
  218. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  219. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  220. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  221. package/dist/src/lib/structure/Lattice.svelte +196 -0
  222. package/dist/src/lib/structure/Structure.svelte +2248 -0
  223. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  224. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  225. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  226. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  227. package/dist/src/lib/structure/atom-properties.ts +316 -0
  228. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  229. package/dist/src/lib/structure/bonding.ts +944 -0
  230. package/dist/src/lib/structure/export.ts +861 -0
  231. package/dist/src/lib/structure/index.ts +291 -0
  232. package/dist/src/lib/structure/label-placement.ts +130 -0
  233. package/dist/src/lib/structure/measure.ts +45 -0
  234. package/dist/src/lib/structure/parse.ts +1705 -0
  235. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  236. package/dist/src/lib/structure/pbc.ts +164 -0
  237. package/dist/src/lib/structure/supercell.ts +226 -0
  238. package/dist/src/lib/structure/validation.ts +11 -0
  239. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  240. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  241. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  242. package/dist/src/lib/symmetry/index.ts +348 -0
  243. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  244. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  245. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  246. package/dist/src/lib/table/index.ts +139 -0
  247. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  248. package/dist/src/lib/theme/index.ts +107 -0
  249. package/dist/src/lib/theme/themes.mjs +297 -0
  250. package/dist/src/lib/time.ts +71 -0
  251. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  252. package/dist/src/lib/tooltip/index.ts +2 -0
  253. package/dist/src/lib/tooltip/types.ts +13 -0
  254. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  255. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  256. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  257. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  258. package/dist/src/lib/trajectory/constants.ts +7 -0
  259. package/dist/src/lib/trajectory/extract.ts +196 -0
  260. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  261. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
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  263. package/dist/src/lib/trajectory/index.ts +218 -0
  264. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  265. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  266. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  267. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  268. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  269. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  270. package/dist/src/lib/trajectory/plotting.ts +599 -0
  271. package/dist/src/lib/trajectory/types.ts +13 -0
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  273. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  274. package/dist/src/lib/xrd/broadening.ts +130 -0
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  276. package/dist/src/lib/xrd/index.ts +38 -0
  277. package/dist/src/lib/xrd/parse.ts +858 -0
  278. package/dist/webview.js +29421 -0
  279. package/icon.png +0 -0
  280. package/license +1 -1
  281. package/matterviz-0.3.2.vsix +0 -0
  282. package/matterviz-0.3.4.vsix +0 -0
  283. package/matterviz-0.3.5.vsix +0 -0
  284. package/package.json +1461 -231
  285. package/readme.md +171 -98
  286. package/scripts/sync-config.ts +101 -0
  287. package/src/declarations.d.ts +2 -0
  288. package/src/extension.ts +972 -0
  289. package/src/node-io.ts +65 -0
  290. package/src/types.ts +17 -0
  291. package/src/webview/JsonBrowser.svelte +1079 -0
  292. package/src/webview/PlotPanel.svelte +346 -0
  293. package/src/webview/detect.ts +444 -0
  294. package/src/webview/main.ts +764 -0
  295. package/src/webview/plot-utils.ts +250 -0
  296. package/test-fixtures/all-viz-types.json.gz +0 -0
  297. package/test-fixtures/plot-demo-data.json.gz +0 -0
  298. package/tests/detect.test.ts +604 -0
  299. package/tests/extension.test.ts +2041 -0
  300. package/tests/node-io.test.ts +39 -0
  301. package/tests/plot-utils.test.ts +302 -0
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  304. package/tests/webview.test.ts +231 -0
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  313. package/dist/MillerIndexInput.svelte +0 -66
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  315. package/dist/api/mp.d.ts +0 -6
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  317. package/dist/api/optimade.d.ts +0 -45
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  320. package/dist/brillouin/BrillouinZone.svelte +0 -543
  321. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
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  660. package/dist/plot/fill-utils.js +0 -337
  661. package/dist/plot/hover-lock.svelte.d.ts +0 -14
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  667. package/dist/plot/layout.d.ts +0 -60
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  669. package/dist/plot/reference-line.d.ts +0 -60
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  673. package/dist/plot/svg.d.ts +0 -1
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  675. package/dist/plot/types.d.ts +0 -863
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  677. package/dist/plot/utils/label-placement.d.ts +0 -47
  678. package/dist/plot/utils/label-placement.js +0 -256
  679. package/dist/plot/utils/series-visibility.d.ts +0 -9
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  681. package/dist/plot/utils.d.ts +0 -1
  682. package/dist/plot/utils.js +0 -14
  683. package/dist/rdf/RdfPlot.svelte +0 -247
  684. package/dist/rdf/RdfPlot.svelte.d.ts +0 -27
  685. package/dist/rdf/calc-rdf.d.ts +0 -4
  686. package/dist/rdf/calc-rdf.js +0 -111
  687. package/dist/rdf/index.d.ts +0 -23
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  689. package/dist/sanitize.d.ts +0 -4
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  691. package/dist/settings.d.ts +0 -253
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  693. package/dist/spectral/Bands.svelte +0 -1040
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  695. package/dist/spectral/BandsAndDos.svelte +0 -128
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  697. package/dist/spectral/BrillouinBandsDos.svelte +0 -248
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  699. package/dist/spectral/Dos.svelte +0 -697
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  701. package/dist/spectral/helpers.d.ts +0 -117
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  703. package/dist/spectral/index.d.ts +0 -6
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  707. package/dist/state.svelte.d.ts +0 -25
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  709. package/dist/structure/Arrow.svelte +0 -72
  710. package/dist/structure/Arrow.svelte.d.ts +0 -15
  711. package/dist/structure/AtomLegend.svelte +0 -798
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  713. package/dist/structure/Bond.svelte +0 -140
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  715. package/dist/structure/CanvasTooltip.svelte +0 -33
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  719. package/dist/structure/Cylinder.svelte +0 -45
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  723. package/dist/structure/Structure.svelte +0 -1857
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  725. package/dist/structure/StructureControls.svelte +0 -1184
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  727. package/dist/structure/StructureExportPane.svelte +0 -251
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  834. /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
  835. /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
  836. /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
  837. /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
  838. /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
  839. /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
  840. /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
  841. /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
  842. /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
  843. /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
  844. /package/dist/{element → src/lib/element}/data.json +0 -0
  845. /package/dist/{element → src/lib/element}/data.json.gz +0 -0
  846. /package/dist/{element → src/lib/element}/data.schema.json +0 -0
  847. /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
  848. /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
  849. /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
  850. /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
  851. /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
  852. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
@@ -0,0 +1,1545 @@
1
+ <script lang="ts">
2
+ import type { ShowControlsProp } from '$lib/controls'
3
+ import { normalize_show_controls } from '$lib/controls'
4
+ import type { ElementSymbol } from '$lib/element'
5
+ import EmptyState from '$lib/EmptyState.svelte'
6
+ import Spinner from '$lib/feedback/Spinner.svelte'
7
+ import Icon from '$lib/Icon.svelte'
8
+ import { handle_url_drop, load_from_url } from '$lib/io'
9
+ import { format_num, trajectory_property_config } from '$lib/labels'
10
+ import { sanitize_html } from '$lib/sanitize'
11
+ import { toggle_fullscreen } from '$lib/layout'
12
+ import type { ControlsConfig, DataSeries, Orientation, Point } from '$lib/plot'
13
+ import type { ScatterHandlerProps } from '$lib/plot/types'
14
+ import { Histogram, ScatterPlot } from '$lib/plot'
15
+ import { toggle_series_visibility } from '$lib/plot/utils/series-visibility'
16
+ import { DEFAULTS } from '$lib/settings'
17
+ import Structure from '$lib/structure/Structure.svelte'
18
+ import { scaleLinear } from 'd3-scale'
19
+ import type { ComponentProps, Snippet } from 'svelte'
20
+ import { untrack } from 'svelte'
21
+ import { tooltip } from 'svelte-multiselect/attachments'
22
+ import type { HTMLAttributes } from 'svelte/elements'
23
+ import { full_data_extractor } from './extract'
24
+ import type {
25
+ ParseProgress,
26
+ TrajectoryDataExtractor,
27
+ TrajectoryFrame,
28
+ TrajectoryType,
29
+ TrajHandlerData,
30
+ } from './index'
31
+ import { TrajectoryError, TrajectoryExportPane, TrajectoryInfoPane } from './index'
32
+ import type { AtomTypeMapping, LoadingOptions } from './parse'
33
+ import {
34
+ create_frame_loader,
35
+ get_unsupported_format_message,
36
+ MAX_BIN_FILE_SIZE,
37
+ MAX_TEXT_FILE_SIZE,
38
+ parse_trajectory_async,
39
+ } from './parse'
40
+ import {
41
+ generate_axis_labels,
42
+ generate_plot_series,
43
+ generate_streaming_plot_series,
44
+ should_hide_plot,
45
+ } from './plotting'
46
+
47
+ type EventHandlers = {
48
+ on_play?: (data: TrajHandlerData) => void
49
+ on_pause?: (data: TrajHandlerData) => void
50
+ on_step_change?: (data: TrajHandlerData) => void
51
+ on_end?: (data: TrajHandlerData) => void
52
+ on_loop?: (data: TrajHandlerData) => void
53
+ on_frame_rate_change?: (data: TrajHandlerData) => void
54
+ on_display_mode_change?: (data: TrajHandlerData) => void
55
+ on_fullscreen_change?: (data: TrajHandlerData) => void
56
+ on_file_load?: (data: TrajHandlerData) => void
57
+ on_error?: (data: TrajHandlerData) => void
58
+ }
59
+ type ControlsProps = {
60
+ trajectory: TrajectoryType
61
+ current_step_idx: number
62
+ total_frames: number
63
+ on_step_change: (idx: number) => void
64
+ }
65
+
66
+ let {
67
+ trajectory = $bindable(),
68
+ data_url,
69
+ current_step_idx = $bindable(0),
70
+ data_extractor = full_data_extractor,
71
+ allow_file_drop = true,
72
+ layout = `auto`,
73
+ structure_props = {},
74
+ scatter_props = {},
75
+ histogram_props = {},
76
+ spinner_props = {},
77
+ trajectory_controls,
78
+ error_snippet,
79
+ show_controls,
80
+ fullscreen_toggle = DEFAULTS.trajectory.fullscreen_toggle,
81
+ auto_play = false,
82
+ display_mode = $bindable(`structure+scatter`),
83
+ step_labels = 5,
84
+ visible_properties = $bindable(),
85
+ ELEM_PROPERTY_LABELS,
86
+ on_play,
87
+ on_pause,
88
+ on_step_change,
89
+ on_end,
90
+ on_loop,
91
+ on_frame_rate_change,
92
+ on_display_mode_change,
93
+ on_fullscreen_change,
94
+ on_file_load,
95
+ on_error,
96
+ fps_range = DEFAULTS.trajectory.fps_range,
97
+ fps = $bindable(5),
98
+ loading_options = {},
99
+ atom_type_mapping,
100
+ plot_skimming = true,
101
+ ...rest
102
+ }: EventHandlers & HTMLAttributes<HTMLDivElement> & {
103
+ // trajectory data - can be provided directly or loaded from file
104
+ trajectory?: TrajectoryType
105
+ // URL to load trajectory from (alternative to providing trajectory directly)
106
+ data_url?: string
107
+ // current step index being displayed
108
+ current_step_idx?: number
109
+ // custom function to extract plot data from trajectory frames
110
+ data_extractor?: TrajectoryDataExtractor
111
+
112
+ // file drop handlers
113
+ allow_file_drop?: boolean
114
+ // layout configuration - 'auto' (default) adapts to element size, 'horizontal'/'vertical' forces layout
115
+ layout?: `auto` | Orientation
116
+ // structure viewer props (passed to Structure component)
117
+ structure_props?: ComponentProps<typeof Structure>
118
+ // plot props (passed to ScatterPlot component)
119
+ scatter_props?: ComponentProps<typeof ScatterPlot>
120
+ // histogram props (passed to Histogram component, excluding series which is handled separately)
121
+ histogram_props?: Omit<ComponentProps<typeof Histogram>, `series`>
122
+ // spinner props (passed to Spinner component)
123
+ spinner_props?: ComponentProps<typeof Spinner>
124
+ // custom snippets for additional UI elements
125
+ trajectory_controls?: Snippet<[ControlsProps]>
126
+ // Custom error snippet for advanced error handling
127
+ error_snippet?: Snippet<[{ error_msg: string; on_dismiss: () => void }]>
128
+ // Controls visibility configuration.
129
+ // - 'always': controls always visible
130
+ // - 'hover': controls visible on component hover (default)
131
+ // - 'never': controls never visible
132
+ // - object: { mode, hidden, style } for fine-grained control
133
+ // Control names: 'filename', 'nav', 'step', 'fps', 'info-pane', 'export-pane', 'view-mode', 'fullscreen'
134
+ show_controls?: ShowControlsProp
135
+ // show/hide the fullscreen button
136
+ fullscreen_toggle?: Snippet<[{ fullscreen: boolean }]> | boolean
137
+ // automatically start playing when trajectory data is loaded
138
+ auto_play?: boolean
139
+ // display mode: 'structure+scatter' (default), 'structure' (only structure), 'scatter' (only scatter), 'histogram' (only histogram), 'structure+histogram' (structure with histogram)
140
+ display_mode?:
141
+ | `structure+scatter`
142
+ | `structure`
143
+ | `scatter`
144
+ | `histogram`
145
+ | `structure+histogram`
146
+ // step labels configuration for slider
147
+ // - positive number: number of evenly spaced ticks
148
+ // - negative number: spacing between ticks (e.g. -10 = every 10th step)
149
+ // - array: exact step indices to label
150
+ // - undefined: no labels
151
+ step_labels?: number | number[]
152
+ // visible properties - bindable array of property keys currently shown in the plot
153
+ // - controls which trajectory properties are plotted (e.g. ['energy', 'volume', 'force_max'])
154
+ // - bindable: reflects current visibility state and can be used for external control
155
+ // - if not provided, uses default visible properties (energy, force_max, stress_frobenius)
156
+ // - if specified properties don't exist in data, falls back to automatic selection
157
+ visible_properties?: string[]
158
+ // custom labels for trajectory properties - maps property keys to display labels
159
+ // - e.g. {energy: 'Total Energy', volume: 'Cell Volume', force_max: 'Max Force'}
160
+ // - merged with built-in trajectory_property_config
161
+ ELEM_PROPERTY_LABELS?: Record<string, string>
162
+ // units configuration - developers can override these (deprecated - use ELEM_PROPERTY_LABELS instead)
163
+ units?: {
164
+ energy?: string
165
+ energy_per_atom?: string
166
+ force_max?: string
167
+ force_norm?: string
168
+ stress_max?: string
169
+ volume?: string
170
+ density?: string
171
+ temperature?: string
172
+ pressure?: string
173
+ length?: string
174
+ a?: string
175
+ b?: string
176
+ c?: string
177
+ [key: string]: string | undefined
178
+ }
179
+ fps_range?: [number, number] // allowed FPS range [min_fps, max_fps]
180
+ fps?: number // frame rate for playback
181
+ // Loading options for large files
182
+ loading_options?: LoadingOptions
183
+ // Map LAMMPS atom types to element symbols (e.g. {1: 'Na', 2: 'Cl'})
184
+ atom_type_mapping?: AtomTypeMapping
185
+ // Disable plot skimming (mouse over plot doesn't update structure/step slider)
186
+ plot_skimming?: boolean
187
+ } = $props()
188
+
189
+ let dragover = $state(false)
190
+ let loading = $state(false)
191
+ let error_msg = $state<string | null>(null)
192
+ let is_playing = $state(false)
193
+ let play_interval: ReturnType<typeof setInterval> | undefined = $state(undefined)
194
+
195
+ // Ensure fps is within the allowed range
196
+ $effect(() => {
197
+ if (fps < fps_range[0]) {
198
+ fps = fps_range[0]
199
+ } else if (fps > fps_range[1]) {
200
+ fps = fps_range[1]
201
+ }
202
+ })
203
+ let current_filename = $state<string | undefined>(undefined)
204
+ let current_file_path = $state<string | null>(null)
205
+ let file_size = $state<number | undefined>(undefined)
206
+ let file_object = $state<File | null>(null)
207
+ let wrapper = $state<HTMLDivElement | undefined>(undefined)
208
+ let info_pane_open = $state(false)
209
+ let parsing_progress = $state<ParseProgress | null>(null)
210
+ let element_size = $state({ width: 0, height: 0 })
211
+ let filename_copied = $state(false)
212
+ let orig_data = $state<string | ArrayBuffer | null>(null)
213
+
214
+ let controls_config = $derived(normalize_show_controls(show_controls))
215
+
216
+ // Reactive layout based on element aspect ratio (for auto mode)
217
+ let actual_layout = $derived.by(() => {
218
+ if (layout === `horizontal` || layout === `vertical`) return layout
219
+ // For auto layout, use element dimensions to determine orientation
220
+ if (element_size.width > 0 && element_size.height > 0) {
221
+ return element_size.width > element_size.height ? `horizontal` : `vertical`
222
+ }
223
+ return `horizontal` // Fallback to horizontal if dimensions not available yet
224
+ })
225
+
226
+ // Get total frame count (supports both regular and indexed trajectories)
227
+ let total_frames = $derived(
228
+ trajectory?.total_frames || trajectory?.frames.length || 0,
229
+ )
230
+
231
+ // Current frame - load on demand for indexed trajectories
232
+ let current_frame = $state<TrajectoryFrame | null>(null)
233
+ let frame_load_request_id = 0
234
+
235
+ // Auto-play when trajectory changes (handles both props and file loading)
236
+ $effect(() => {
237
+ if (auto_play && trajectory && !untrack(() => is_playing) && total_frames > 1) {
238
+ start_playback()
239
+ }
240
+ })
241
+
242
+ // Update current frame when step changes
243
+ $effect(() => {
244
+ if (trajectory && current_step_idx >= 0 && current_step_idx < total_frames) {
245
+ if (trajectory.frame_loader) {
246
+ // Load frame on demand (works for both indexed files and external streaming)
247
+ load_frame_on_demand(current_step_idx)
248
+ } else {
249
+ // Use in-memory frame for regular trajectories
250
+ current_frame = trajectory.frames[current_step_idx] || null
251
+ }
252
+ } else {
253
+ current_frame = null
254
+ }
255
+ })
256
+
257
+ // Load frame on demand - works for both indexed files and external streaming
258
+ async function load_frame_on_demand(frame_idx: number) {
259
+ const load_trajectory = trajectory
260
+ const frame_loader = load_trajectory?.frame_loader
261
+ if (!load_trajectory || !frame_loader) return
262
+
263
+ const request_id = ++frame_load_request_id
264
+ const request_is_current = () =>
265
+ request_id === frame_load_request_id &&
266
+ trajectory === load_trajectory &&
267
+ current_step_idx === frame_idx
268
+
269
+ try {
270
+ const frame = await frame_loader.load_frame(
271
+ orig_data || ``, // Use original_data for indexed files, empty string for external streaming
272
+ frame_idx,
273
+ )
274
+ if (!request_is_current()) return
275
+ current_frame = frame
276
+ } catch (error) {
277
+ if (!request_is_current()) return
278
+ console.error(`Failed to load frame ${frame_idx}:`, error)
279
+ current_frame = null
280
+ on_error?.({
281
+ error_msg: `Failed to load frame ${frame_idx}: ${error}`,
282
+ filename: current_filename,
283
+ file_size,
284
+ step_idx: frame_idx,
285
+ frame_count: total_frames,
286
+ })
287
+ }
288
+ }
289
+
290
+ // Current frame structure for display
291
+ let current_structure = $derived(current_frame?.structure)
292
+
293
+ // Track hidden elements (persists across frame changes)
294
+ let hidden_elements = $state(new Set<ElementSymbol>())
295
+
296
+ let step_label_positions = $derived.by((): number[] => {
297
+ if (!step_labels || total_frames <= 1) return []
298
+
299
+ if (Array.isArray(step_labels)) {
300
+ return step_labels.filter((idx) => idx >= 0 && idx < total_frames)
301
+ }
302
+
303
+ if (typeof step_labels === `number`) {
304
+ if (step_labels > 0) {
305
+ return scaleLinear().domain([0, total_frames - 1]).nice()
306
+ .ticks(Math.min(step_labels, total_frames))
307
+ .map((tick) => Math.round(tick))
308
+ .filter((tick, idx, ticks) =>
309
+ tick >= 0 && tick < total_frames && ticks.indexOf(tick) === idx
310
+ )
311
+ }
312
+ if (step_labels < 0) {
313
+ const spacing = Math.abs(step_labels)
314
+ const positions = Array.from(
315
+ { length: Math.ceil(total_frames / spacing) },
316
+ (_, idx) => idx * spacing,
317
+ )
318
+ return positions.at(-1) === total_frames - 1
319
+ ? positions
320
+ : [...positions, total_frames - 1]
321
+ }
322
+ }
323
+ return []
324
+ })
325
+
326
+ // Build extended property config with custom labels if provided
327
+ let extended_config = $derived.by(() => {
328
+ if (!ELEM_PROPERTY_LABELS) return trajectory_property_config
329
+
330
+ const custom_config: Record<string, { label: string; unit: string }> = {}
331
+ for (const [key, label] of Object.entries(ELEM_PROPERTY_LABELS)) {
332
+ const existing = trajectory_property_config[key] ||
333
+ trajectory_property_config[key.toLowerCase()]
334
+ custom_config[key] = { label, unit: existing?.unit || `` }
335
+ }
336
+ return { ...trajectory_property_config, ...custom_config }
337
+ })
338
+
339
+ // Plot series state (not derived so we can update on legend toggle)
340
+ let plot_series = $state<DataSeries[]>([])
341
+ // Prevent circular updates when syncing legend toggles back to bindable visible_properties.
342
+ let syncing_visible_properties = false
343
+
344
+ // Regenerate plot series when trajectory, config, or visible_properties change
345
+ $effect(() => {
346
+ if (syncing_visible_properties) return
347
+ const keys_set = visible_properties ? new Set(visible_properties) : undefined
348
+
349
+ if (trajectory?.plot_metadata) {
350
+ plot_series = generate_streaming_plot_series(trajectory.plot_metadata, {
351
+ property_config: extended_config,
352
+ default_visible_properties: keys_set,
353
+ })
354
+ } else if (trajectory) {
355
+ plot_series = generate_plot_series(trajectory, data_extractor, {
356
+ property_config: extended_config,
357
+ default_visible_properties: keys_set,
358
+ })
359
+ } else {
360
+ plot_series = []
361
+ }
362
+ })
363
+
364
+ // Update visible_properties binding when user toggles series visibility in legend
365
+ $effect(() => {
366
+ if (!plot_series.length) return
367
+
368
+ // Extract property keys from visible series metadata
369
+ const visible_keys = plot_series.flatMap((srs) => {
370
+ if (!srs.visible) return []
371
+ const metadata = Array.isArray(srs.metadata) ? srs.metadata[0] : srs.metadata
372
+ const key = metadata?.property_key
373
+ return key ? [key as string] : []
374
+ })
375
+
376
+ // Only update if changed (use untrack to avoid circular dependency)
377
+ const current = untrack(() => visible_properties) || []
378
+ const has_changed = visible_keys.length !== current.length ||
379
+ !visible_keys.every((key, idx) => key === current[idx])
380
+
381
+ if (has_changed) {
382
+ syncing_visible_properties = true
383
+ visible_properties = visible_keys
384
+ queueMicrotask(() => (syncing_visible_properties = false))
385
+ }
386
+ })
387
+
388
+ // Handler for legend toggle - updates plot_series state
389
+ function handle_legend_toggle(series_idx: number) {
390
+ plot_series = toggle_series_visibility(plot_series, series_idx)
391
+ }
392
+
393
+ let x_axis = $derived({
394
+ label: `Step`,
395
+ format: `.3~s`,
396
+ ticks: step_label_positions,
397
+ })
398
+ // Generate axis labels based on first visible series on each axis
399
+ let y_axis_labels = $derived(generate_axis_labels(plot_series))
400
+ let y_axis = $derived({
401
+ label: y_axis_labels.y1,
402
+ format: `.2~s`,
403
+ label_shift: { y: 10 },
404
+ })
405
+ let y2_axis = $derived({
406
+ label: y_axis_labels.y2,
407
+ format: `.2~s`,
408
+ label_shift: { y: 80 },
409
+ })
410
+
411
+ // hide plot if all plotted values are constant (no variation)
412
+ let show_plot = $derived(
413
+ display_mode !== `structure` && !should_hide_plot(trajectory, plot_series),
414
+ )
415
+
416
+ // Determine what to show based on display mode
417
+ let show_structure = $derived(![`scatter`, `histogram`].includes(display_mode))
418
+ let actual_show_plot = $derived(display_mode !== `structure` && show_plot)
419
+
420
+ // Check if there are any Y2 series to determine padding
421
+ let has_y2_series = $derived(
422
+ plot_series.some((srs) => srs.y_axis === `y2` && srs.visible),
423
+ )
424
+
425
+ // Step navigation functions
426
+ function next_step() {
427
+ if (current_step_idx < total_frames - 1) {
428
+ current_step_idx++
429
+ // Streaming frame loading handled by reactive effect
430
+ if (trajectory) {
431
+ on_step_change?.({
432
+ trajectory,
433
+ step_idx: current_step_idx,
434
+ frame_count: total_frames,
435
+ frame: current_frame || undefined,
436
+ })
437
+ }
438
+ }
439
+ }
440
+
441
+ function prev_step() {
442
+ if (current_step_idx > 0) {
443
+ current_step_idx--
444
+ // Streaming frame loading handled by reactive effect
445
+ if (trajectory) {
446
+ on_step_change?.({
447
+ trajectory,
448
+ step_idx: current_step_idx,
449
+ frame_count: total_frames,
450
+ frame: current_frame || undefined,
451
+ })
452
+ }
453
+ }
454
+ }
455
+
456
+ function go_to_step(idx: number) {
457
+ if (idx >= 0 && idx < total_frames) {
458
+ current_step_idx = idx
459
+ // Note: streaming frame loading is handled by reactive effect
460
+ // Handle callbacks for both traditional and streaming modes
461
+ if (trajectory) {
462
+ on_step_change?.({
463
+ trajectory,
464
+ step_idx: current_step_idx,
465
+ frame_count: total_frames,
466
+ frame: current_frame || undefined,
467
+ })
468
+ }
469
+ }
470
+ }
471
+
472
+ // Handle plot point clicks to jump to that step
473
+ function handle_plot_change(data: (Point & { series: DataSeries }) | null) {
474
+ if (data?.x !== undefined && typeof data.x === `number`) {
475
+ go_to_step(Math.round(data.x))
476
+ }
477
+ }
478
+
479
+ // Helper function to read file content
480
+ async function read_file_content(file: File): Promise<string | ArrayBuffer> {
481
+ return new Promise((resolve, reject) => {
482
+ const reader = new FileReader()
483
+ reader.addEventListener(`load`, () => resolve(reader.result as string | ArrayBuffer))
484
+ reader.addEventListener(`error`, () => reject(new Error(`Failed to read file`)))
485
+
486
+ // Read as text for text-based formats, binary for others
487
+ if (file.name.toLowerCase().match(/\.(xyz|json|extxyz|lammpstrj)$/)) {
488
+ reader.readAsText(file)
489
+ } else reader.readAsArrayBuffer(file)
490
+ })
491
+ }
492
+
493
+ // Play/pause functionality
494
+ function toggle_play() {
495
+ if (is_playing) pause_playback()
496
+ else start_playback()
497
+ }
498
+ function start_playback() {
499
+ if (total_frames <= 1) return
500
+ is_playing = true
501
+ if (trajectory) {
502
+ on_play?.({ trajectory, step_idx: current_step_idx, frame_count: total_frames })
503
+ }
504
+ }
505
+ function pause_playback() {
506
+ is_playing = false
507
+ if (trajectory) {
508
+ on_pause?.({
509
+ trajectory: trajectory,
510
+ step_idx: current_step_idx,
511
+ frame_count: total_frames,
512
+ })
513
+ }
514
+ }
515
+ $effect(() => { // Effect to manage playback interval
516
+ // Only watch is_playing and frame_rate_ms, not play_interval itself
517
+ const playing = is_playing
518
+ const rate_ms = 1000 / fps
519
+
520
+ if (playing) {
521
+ // Clear existing interval if it exists - use untrack to avoid circular dependency
522
+ const current_interval = untrack(() => play_interval)
523
+ if (current_interval !== undefined) clearInterval(current_interval)
524
+
525
+ // Create new interval with current frame rate
526
+ play_interval = setInterval(() => {
527
+ if (current_step_idx >= total_frames - 1) {
528
+ if (trajectory) {
529
+ on_end?.({
530
+ trajectory,
531
+ step_idx: current_step_idx,
532
+ frame_count: total_frames,
533
+ frame: current_frame || undefined,
534
+ })
535
+ }
536
+ go_to_step(0) // Loop back to 1st step
537
+ if (trajectory) {
538
+ on_loop?.({ trajectory, frame_count: total_frames })
539
+ }
540
+ } else next_step()
541
+ }, rate_ms)
542
+ } else {
543
+ // Clear interval when not playing - use untrack to avoid circular dependency
544
+ const current_interval = untrack(() => play_interval)
545
+ if (current_interval !== undefined) {
546
+ clearInterval(current_interval)
547
+ play_interval = undefined
548
+ }
549
+ }
550
+ })
551
+
552
+ // Cleanup interval on component destroy
553
+ $effect(() => () => {
554
+ if (play_interval !== undefined) clearInterval(play_interval)
555
+ })
556
+
557
+ // Handle internal file format drops
558
+ async function handle_internal_file_drop(internal_data: string): Promise<boolean> {
559
+ try {
560
+ const file_info = JSON.parse(internal_data)
561
+
562
+ // Check if this is a binary file
563
+ if (file_info.is_binary) {
564
+ if (file_info.content instanceof ArrayBuffer) {
565
+ await load_trajectory_data(file_info.content, file_info.name)
566
+ } else if (file_info.content_url) {
567
+ const response = await fetch(file_info.content_url)
568
+ const array_buffer = await response.arrayBuffer()
569
+ await load_trajectory_data(array_buffer, file_info.name)
570
+ } else {
571
+ console.warn(
572
+ `Binary file without ArrayBuffer or blob URL:`,
573
+ file_info.name,
574
+ )
575
+ }
576
+ } else {
577
+ await load_trajectory_data(file_info.content, file_info.name)
578
+ }
579
+ return true
580
+ } catch (error) {
581
+ console.warn(`Failed to parse internal file data:`, error)
582
+ return false
583
+ }
584
+ }
585
+
586
+ // Handle file drop events with optimized large file support
587
+ async function handle_file_drop(event: DragEvent) {
588
+ event.preventDefault()
589
+ dragover = false
590
+ if (!allow_file_drop) return
591
+
592
+ loading = true
593
+
594
+ try {
595
+ // Check for our custom internal file format first
596
+ const internal_data = event.dataTransfer?.getData(
597
+ `application/x-matterviz-file`,
598
+ )
599
+ if (internal_data) {
600
+ const handled = await handle_internal_file_drop(internal_data)
601
+ if (handled) return
602
+ }
603
+
604
+ // Handle URL-based files (e.g. from FilePicker)
605
+ const handled = await handle_url_drop(event, async (content, filename) => {
606
+ current_filename = filename
607
+ file_size = content instanceof ArrayBuffer
608
+ ? content.byteLength
609
+ : new Blob([content]).size
610
+ await load_trajectory_data(content, filename)
611
+ }).catch(() => false)
612
+
613
+ if (handled) {
614
+ return
615
+ }
616
+
617
+ // Handle file system drops with optimized large file support
618
+ const file = event.dataTransfer?.files[0]
619
+ if (file) {
620
+ file_size = file.size
621
+ current_file_path = file.webkitRelativePath || file.name
622
+ file_object = file
623
+
624
+ // Read file content directly
625
+ const content = await read_file_content(file)
626
+ await load_trajectory_data(content, file.name)
627
+ }
628
+
629
+ // Check for plain text data (fallback)
630
+ const text_data = event.dataTransfer?.getData(`text/plain`)
631
+ if (text_data) {
632
+ file_size = new Blob([text_data]).size // Calculate byte size of text data
633
+ await load_trajectory_data(text_data, `trajectory.json`)
634
+ return
635
+ }
636
+ } catch (error) {
637
+ console.error(`File drop failed:`, error)
638
+ error_msg = `Failed to load file: ${error}`
639
+ on_error?.({ error_msg, filename: current_filename, file_size })
640
+ } finally {
641
+ loading = false
642
+ }
643
+ }
644
+
645
+ $effect(() => { // Load trajectory from URL when data_url is provided
646
+ if (data_url && !trajectory) {
647
+ loading = true
648
+ error_msg = null
649
+
650
+ load_from_url(data_url, async (content, filename) => {
651
+ current_filename = filename
652
+ file_size = content instanceof ArrayBuffer
653
+ ? content.byteLength
654
+ : new Blob([content]).size
655
+ await load_trajectory_data(content, filename)
656
+ })
657
+ .then(() => {
658
+ loading = false
659
+ })
660
+ .catch((err: Error) => {
661
+ console.error(`Failed to load trajectory from URL:`, err)
662
+ error_msg = `Failed to load trajectory: ${err.message}`
663
+ current_filename = undefined
664
+ file_size = undefined
665
+ loading = false
666
+ on_error?.({
667
+ error_msg,
668
+ filename: current_filename || undefined,
669
+ file_size: file_size || undefined,
670
+ })
671
+ })
672
+ }
673
+ })
674
+
675
+ // Watch for frame rate changes
676
+ $effect(() => {
677
+ on_frame_rate_change?.({ trajectory, fps: fps })
678
+ })
679
+
680
+ async function load_trajectory_data(data: string | ArrayBuffer, filename: string) {
681
+ loading = true
682
+ error_msg = null
683
+ parsing_progress = null
684
+
685
+ // Reset previous loading state
686
+ orig_data = null
687
+
688
+ try {
689
+ const data_size = data instanceof ArrayBuffer ? data.byteLength : data.length
690
+
691
+ // Determine loading strategy based on file size
692
+ const bin_file_threshold = loading_options.bin_file_threshold ??
693
+ MAX_BIN_FILE_SIZE
694
+ const text_file_threshold = loading_options.text_file_threshold ??
695
+ MAX_TEXT_FILE_SIZE
696
+ if (
697
+ (data instanceof ArrayBuffer && data_size > bin_file_threshold) ||
698
+ (typeof data === `string` && data_size > text_file_threshold)
699
+ ) { // Large files: Use indexed loading
700
+ await load_with_indexing(data, filename)
701
+ } else {
702
+ // Small files: Use regular loading
703
+ const merged_options = { ...loading_options, atom_type_mapping }
704
+ trajectory = await parse_trajectory_async(data, filename, (progress) => {
705
+ parsing_progress = progress
706
+ }, merged_options)
707
+ }
708
+
709
+ current_step_idx = 0
710
+ current_filename = filename
711
+
712
+ const file_size_bytes = data instanceof ArrayBuffer
713
+ ? data.byteLength
714
+ : new Blob([data]).size
715
+ on_file_load?.({ // emit file load event
716
+ trajectory,
717
+ frame_count: trajectory?.frames.length ?? 0,
718
+ total_atoms: trajectory?.frames[0]?.structure.sites.length ?? 0,
719
+ filename,
720
+ file_size: file_size_bytes,
721
+ })
722
+ } catch (err) {
723
+ const unsupported_message = get_unsupported_format_message(
724
+ filename,
725
+ typeof data === `string` ? data : ``,
726
+ )
727
+ error_msg = unsupported_message || `Failed to parse trajectory: ${err}`
728
+ current_filename = undefined
729
+ file_size = undefined
730
+
731
+ on_error?.({ // emit error event
732
+ error_msg,
733
+ filename: current_filename || undefined,
734
+ file_size: file_size || undefined,
735
+ })
736
+ } finally {
737
+ parsing_progress = null
738
+ loading = false
739
+ }
740
+ }
741
+
742
+ // Load using indexed parsing for large files
743
+ async function load_with_indexing(data: string | ArrayBuffer, filename: string) {
744
+ try { // Use indexed parsing for efficient large file handling
745
+ const merged_options = {
746
+ use_indexing: true,
747
+ ...loading_options,
748
+ atom_type_mapping,
749
+ }
750
+ trajectory = await parse_trajectory_async(data, filename, (progress) => {
751
+ parsing_progress = progress
752
+ }, merged_options)
753
+
754
+ // Attach frame loader and original data directly to trajectory for unified access
755
+ orig_data = data
756
+ trajectory.frame_loader = create_frame_loader(filename)
757
+ } catch (error) {
758
+ console.error(`Indexed loading failed:`, error)
759
+ throw error
760
+ }
761
+ }
762
+
763
+ // Get current view mode label
764
+ let current_view_label = $derived.by(() => {
765
+ if (display_mode === `structure`) return `Structure Only`
766
+ if (display_mode === `scatter`) return `Scatter Only`
767
+ if (display_mode === `histogram`) return `Histogram Only`
768
+ if (display_mode === `structure+histogram`) return `Structure + Histogram`
769
+ if (display_mode === `structure+scatter`) return `Structure + Scatter`
770
+ throw new Error(`Unexpected display mode: ${display_mode}`)
771
+ })
772
+
773
+ let view_mode_dropdown_open = $state(false)
774
+
775
+ // Handle click outside to close dropdowns
776
+ function handle_click_outside(event: MouseEvent) {
777
+ const target = event.target
778
+ if (!(target instanceof Element)) return
779
+ if (view_mode_dropdown_open) {
780
+ const dropdown_wrapper = target.closest(`.view-mode-dropdown-wrapper`)
781
+ // Don't close if clicking on dropdown wrapper (contains both button and menu)
782
+ if (!dropdown_wrapper) view_mode_dropdown_open = false
783
+ }
784
+ }
785
+
786
+ // Handle keyboard shortcuts
787
+ function onkeydown(event: KeyboardEvent) {
788
+ if (!trajectory) return
789
+
790
+ // Don't handle shortcuts if user is typing in an input field (but allow if it's our step input and not focused)
791
+ const target = event.target instanceof HTMLElement ? event.target : null
792
+ const is_step_input = target?.classList.contains(`step-input`) ?? false
793
+ const is_input_focused =
794
+ target?.tagName === `INPUT` || target?.tagName === `TEXTAREA`
795
+
796
+ // Skip if typing in an input that's not our step input
797
+ if (is_input_focused && !is_step_input) return
798
+
799
+ // If typing in step input, only handle certain navigation keys
800
+ if (is_step_input && is_input_focused) {
801
+ // Allow normal typing, but handle special navigation keys
802
+ if ([`Escape`, `Enter`].includes(event.key)) target?.blur() // Remove focus from input
803
+ return
804
+ }
805
+
806
+ const is_cmd_or_ctrl = event.metaKey || event.ctrlKey
807
+
808
+ // Navigation shortcuts
809
+ if (event.key === ` `) toggle_play()
810
+ else if (event.key === `ArrowLeft`) {
811
+ if (is_cmd_or_ctrl) go_to_step(0)
812
+ else prev_step()
813
+ } else if (event.key === `ArrowRight`) {
814
+ if (is_cmd_or_ctrl) go_to_step(total_frames - 1)
815
+ else next_step()
816
+ } else if (event.key === `Home`) go_to_step(0)
817
+ else if (event.key === `End`) go_to_step(total_frames - 1)
818
+ else if (event.key === `j`) {
819
+ go_to_step(Math.max(0, current_step_idx - 10))
820
+ } else if (event.key === `l`) {
821
+ go_to_step(Math.min(total_frames - 1, current_step_idx + 10))
822
+ } else if (event.key === `PageUp`) {
823
+ go_to_step(Math.max(0, current_step_idx - 25))
824
+ } else if (event.key === `PageDown`) {
825
+ go_to_step(Math.min(total_frames - 1, current_step_idx + 25))
826
+ } // Interface shortcuts
827
+ else if (event.key === `f` && fullscreen_toggle) toggle_fullscreen(wrapper)
828
+ // 'i' key handled by the TrajectoryInfoPane's built-in toggle
829
+ // Playback speed shortcuts (only when playing)
830
+ else if ((event.key === `=` || event.key === `+`) && is_playing) {
831
+ fps = Math.min(fps_range[1], fps + 0.2)
832
+ on_frame_rate_change?.({ trajectory, fps: fps })
833
+ } else if (event.key === `-` && is_playing) {
834
+ fps = Math.max(fps_range[0], fps - 0.2)
835
+ on_frame_rate_change?.({ trajectory, fps: fps })
836
+ } // System shortcuts
837
+ else if (event.key === `Escape`) {
838
+ if (document.fullscreenElement) document.exitFullscreen()
839
+ else if (view_mode_dropdown_open) view_mode_dropdown_open = false
840
+ // Escape key for info pane handled by DraggablePane
841
+ } // Number keys 0-9 - jump to percentage of trajectory
842
+ else if (event.key >= `0` && event.key <= `9`) {
843
+ go_to_step(Math.floor((parseInt(event.key, 10) / 10) * (total_frames - 1)))
844
+ }
845
+ }
846
+
847
+ // Separate state variables for each pane to match component prop types
848
+ let structure_info_open = $state(false)
849
+ let structure_controls_open = $state(false)
850
+ let scatter_controls = $state<ControlsConfig>({ open: false })
851
+ let trajectory_export_open = $state(false)
852
+ let fullscreen = $state(false)
853
+ </script>
854
+
855
+ <svelte:document
856
+ onfullscreenchange={() => {
857
+ fullscreen = !!document.fullscreenElement
858
+ on_fullscreen_change?.({ trajectory, fullscreen })
859
+ }}
860
+ />
861
+
862
+ <div
863
+ class:dragover
864
+ class:active={is_playing || structure_info_open || structure_controls_open ||
865
+ scatter_controls.open || trajectory_export_open || info_pane_open}
866
+ bind:this={wrapper}
867
+ bind:clientWidth={element_size.width}
868
+ bind:clientHeight={element_size.height}
869
+ role="button"
870
+ tabindex="0"
871
+ aria-label="Drop trajectory file here to load"
872
+ ondrop={handle_file_drop}
873
+ ondragover={(event) => {
874
+ event.preventDefault()
875
+ if (!allow_file_drop) return
876
+ dragover = true
877
+ }}
878
+ ondragleave={(event) => {
879
+ event.preventDefault()
880
+ dragover = false
881
+ }}
882
+ onclick={handle_click_outside}
883
+ {onkeydown}
884
+ {...rest}
885
+ class="trajectory {actual_layout} {rest.class ?? ``}"
886
+ class:show-both-views={[`structure+scatter`, `structure+histogram`].includes(display_mode) &&
887
+ actual_show_plot && show_structure}
888
+ >
889
+ {#if loading}
890
+ {@const text = parsing_progress
891
+ ? `${parsing_progress.stage} (${parsing_progress.current}%)`
892
+ : `Loading trajectory...`}
893
+ <Spinner
894
+ {text}
895
+ style="flex: 1; display: flex; align-items: center; justify-content: center"
896
+ {...spinner_props}
897
+ />
898
+ {:else if error_msg}
899
+ <TrajectoryError
900
+ {error_msg}
901
+ on_dismiss={() => (error_msg = null)}
902
+ {error_snippet}
903
+ />
904
+ {:else if trajectory}
905
+ <!-- Trajectory Controls -->
906
+ {#if controls_config.mode !== `never`}
907
+ <div
908
+ class="trajectory-controls {controls_config.class}"
909
+ style={controls_config.style}
910
+ >
911
+ {#if trajectory_controls}
912
+ {@render trajectory_controls({
913
+ trajectory,
914
+ current_step_idx,
915
+ total_frames: total_frames,
916
+ on_step_change: go_to_step,
917
+ })}
918
+ {:else}
919
+ {#if current_filename && controls_config.visible(`filename`)}
920
+ <button
921
+ class="filename"
922
+ title="Click to copy filename <code>{current_filename}</code>"
923
+ {@attach tooltip({ allow_html: true })}
924
+ onclick={() => {
925
+ if (current_filename) {
926
+ navigator.clipboard.writeText(current_filename)
927
+ filename_copied = true
928
+ setTimeout(() => filename_copied = false, 1000)
929
+ }
930
+ }}
931
+ >
932
+ {current_filename}
933
+ {#if filename_copied}
934
+ <Icon
935
+ icon="Check"
936
+ style="color: var(--success-color); position: absolute; right: 3pt; top: 50%; transform: translateY(-50%); font-size: 16px; animation: fade-in 0.1s; background: var(--surface-bg-hover); border-radius: 50%"
937
+ />
938
+ {/if}
939
+ </button>
940
+ {/if}
941
+
942
+ <!-- Navigation controls -->
943
+ {#if controls_config.visible(`nav`)}
944
+ <div class="nav-section">
945
+ <button
946
+ onclick={prev_step}
947
+ disabled={current_step_idx === 0 || is_playing}
948
+ title="Previous step"
949
+ >
950
+
951
+ </button>
952
+ <button
953
+ onclick={toggle_play}
954
+ disabled={total_frames <= 1}
955
+ title={is_playing ? `Pause playback` : `Play trajectory`}
956
+ class="play-button"
957
+ class:playing={is_playing}
958
+ >
959
+ {is_playing ? `⏸` : `▶`}
960
+ </button>
961
+ <button
962
+ onclick={next_step}
963
+ disabled={current_step_idx === total_frames - 1 || is_playing}
964
+ title="Next step"
965
+ >
966
+
967
+ </button>
968
+ </div>
969
+ {/if}
970
+
971
+ <!-- Frame slider and counter -->
972
+ {#if controls_config.visible(`step`)}
973
+ <div class="step-section">
974
+ <input
975
+ type="number"
976
+ min="0"
977
+ max={total_frames - 1}
978
+ bind:value={current_step_idx}
979
+ class="step-input"
980
+ title="Enter step number to jump to"
981
+ aria-label="Step input"
982
+ {@attach tooltip()}
983
+ />
984
+ <span aria-label="total frames">/ {format_num(total_frames, `.3~s`)}</span>
985
+ <div class="slider-container">
986
+ <input
987
+ type="range"
988
+ min="0"
989
+ max={total_frames - 1}
990
+ bind:value={current_step_idx}
991
+ class="step-slider"
992
+ title="Drag to navigate steps"
993
+ />
994
+ {#if step_label_positions.length > 0}
995
+ <div class="step-labels">
996
+ {#each step_label_positions as step_idx (step_idx)}
997
+ {@const position_percent = total_frames > 1
998
+ ? (step_idx / (total_frames - 1)) * 100
999
+ : 0}
1000
+ {@const adjusted_position = 1.5 + (position_percent * (100 - 2)) / 100}
1001
+ <div class="step-tick" style:left="{adjusted_position}%"></div>
1002
+ <div class="step-label" style:left="{adjusted_position}%">
1003
+ {format_num(step_idx, `.3~s`)}
1004
+ </div>
1005
+ {/each}
1006
+ </div>
1007
+ {/if}
1008
+ </div>
1009
+ </div>
1010
+ {/if}
1011
+
1012
+ <!-- Frame rate control - only shown when playing -->
1013
+ {#if is_playing && controls_config.visible(`fps`)}
1014
+ <label
1015
+ class="fps-section"
1016
+ style="font-size: 0.9em; display: flex; align-items: center; gap: 5pt; margin-inline: 6pt"
1017
+ >
1018
+ FPS
1019
+ <input
1020
+ type="range"
1021
+ min={fps_range[0]}
1022
+ max={fps_range[1]}
1023
+ bind:value={fps}
1024
+ title="Frame rate: {format_num(fps, `.2~s`)} fps"
1025
+ style="width: clamp(60px, 8cqw, 90px); accent-color: var(--accent-color)"
1026
+ />
1027
+ <input
1028
+ type="number"
1029
+ min={fps_range[0]}
1030
+ max={fps_range[1]}
1031
+ bind:value={fps}
1032
+ title="Enter precise FPS value"
1033
+ style="text-align: center; border: var(--tooltip-border)"
1034
+ />
1035
+ </label>
1036
+ {/if}
1037
+
1038
+ <!-- Frame info section -->
1039
+ <div class="info-section">
1040
+ {#if trajectory && controls_config.visible(`info-pane`)}
1041
+ <TrajectoryInfoPane
1042
+ {trajectory}
1043
+ {current_step_idx}
1044
+ {current_filename}
1045
+ {current_file_path}
1046
+ {file_size}
1047
+ {file_object}
1048
+ bind:pane_open={info_pane_open}
1049
+ pane_props={{ style: `max-height: calc(${element_size.height}px - 50px)` }}
1050
+ />
1051
+ {/if}
1052
+ <!-- Trajectory Export Pane -->
1053
+ {#if controls_config.visible(`export-pane`)}
1054
+ <TrajectoryExportPane
1055
+ bind:export_pane_open={trajectory_export_open}
1056
+ {trajectory}
1057
+ {wrapper}
1058
+ filename={current_filename || `trajectory`}
1059
+ on_step_change={go_to_step}
1060
+ pane_props={{ style: `max-height: calc(${element_size.height}px - 50px)` }}
1061
+ />
1062
+ {/if}
1063
+ <!-- Display mode dropdown -->
1064
+ {#if plot_series.length > 0 &&
1065
+ controls_config.visible(`view-mode`)}
1066
+ <div class="view-mode-dropdown-wrapper">
1067
+ <button
1068
+ onclick={() => (view_mode_dropdown_open = !view_mode_dropdown_open)}
1069
+ title={current_view_label}
1070
+ class="view-mode-button"
1071
+ class:active={view_mode_dropdown_open}
1072
+ style="background-color: transparent; padding: 0"
1073
+ >
1074
+ <Icon
1075
+ icon={({
1076
+ structure: `Atom`,
1077
+ 'structure+scatter': `TwoColumns`,
1078
+ 'structure+histogram': `TwoColumns`,
1079
+ scatter: `ScatterPlot`,
1080
+ histogram: `Histogram`,
1081
+ } as const)[display_mode]}
1082
+ />
1083
+ <Icon icon={view_mode_dropdown_open ? `ArrowUp` : `ArrowDown`} />
1084
+ </button>
1085
+ {#if view_mode_dropdown_open}
1086
+ <div class="view-mode-dropdown">
1087
+ {#each [
1088
+ { mode: `structure`, icon: `Atom`, label: `Structure-only` },
1089
+ {
1090
+ mode: `structure+scatter`,
1091
+ icon: `TwoColumns`,
1092
+ label: `Structure + Scatter`,
1093
+ },
1094
+ {
1095
+ mode: `structure+histogram`,
1096
+ icon: `TwoColumns`,
1097
+ label: `Structure + Histogram`,
1098
+ },
1099
+ { mode: `scatter`, icon: `ScatterPlot`, label: `Scatter-only` },
1100
+ {
1101
+ mode: `histogram`,
1102
+ icon: `Histogram`,
1103
+ label: `Histogram-only`,
1104
+ },
1105
+ ] as const as
1106
+ option
1107
+ (option.mode)
1108
+ }
1109
+ <button
1110
+ class="view-mode-option"
1111
+ class:selected={display_mode === option.mode}
1112
+ onclick={() => {
1113
+ display_mode = option.mode
1114
+ on_display_mode_change?.({ trajectory, mode: option.mode })
1115
+ view_mode_dropdown_open = false
1116
+ }}
1117
+ >
1118
+ <Icon icon={option.icon} />
1119
+ <span>{option.label}</span>
1120
+ </button>
1121
+ {/each}
1122
+ </div>
1123
+ {/if}
1124
+ </div>
1125
+ {/if}
1126
+ <!-- Fullscreen button - rightmost position -->
1127
+ {#if fullscreen_toggle &&
1128
+ controls_config.visible(`fullscreen`)}
1129
+ <button
1130
+ type="button"
1131
+ onclick={() => fullscreen_toggle && toggle_fullscreen(wrapper)}
1132
+ title="{fullscreen ? `Exit` : `Enter`} fullscreen"
1133
+ aria-label="{fullscreen ? `Exit` : `Enter`} fullscreen"
1134
+ aria-pressed={fullscreen}
1135
+ class="fullscreen-button"
1136
+ >
1137
+ {#if typeof fullscreen_toggle === `function`}
1138
+ {@render fullscreen_toggle({ fullscreen })}
1139
+ {:else}
1140
+ <Icon icon="{fullscreen ? `Exit` : ``}Fullscreen" />
1141
+ {/if}
1142
+ </button>
1143
+ {/if}
1144
+ </div>
1145
+ {/if}
1146
+ </div>
1147
+ {/if}
1148
+
1149
+ <div
1150
+ class="content-area"
1151
+ class:hide-plot={!actual_show_plot}
1152
+ class:hide-structure={!show_structure}
1153
+ class:show-both={[`structure+scatter`, `structure+histogram`].includes(display_mode)}
1154
+ class:show-structure-only={display_mode === `structure`}
1155
+ class:show-plot-only={[`scatter`, `histogram`].includes(display_mode)}
1156
+ >
1157
+ {#if show_structure}
1158
+ <Structure
1159
+ structure={current_structure}
1160
+ allow_file_drop={false}
1161
+ style="height: 100%; min-height: 0; z-index: 3; border-radius: 0"
1162
+ {...{
1163
+ show_image_atoms: false, // Default to false to avoid atoms popping in/out at cell edges
1164
+ ...structure_props,
1165
+ }}
1166
+ bind:controls_open={structure_controls_open}
1167
+ bind:info_pane_open={structure_info_open}
1168
+ bind:hidden_elements
1169
+ />
1170
+ {/if}
1171
+
1172
+ {#if actual_show_plot}
1173
+ {#if display_mode === `scatter` || display_mode === `structure+scatter`}
1174
+ <ScatterPlot
1175
+ series={plot_series}
1176
+ {x_axis}
1177
+ {y_axis}
1178
+ {y2_axis}
1179
+ controls={scatter_controls}
1180
+ current_x_value={current_step_idx}
1181
+ change={plot_skimming ? handle_plot_change : undefined}
1182
+ padding={{ t: 20, b: 60, l: 52, r: has_y2_series ? 100 : 20 }}
1183
+ range_padding={0}
1184
+ style="height: 100%"
1185
+ {...scatter_props}
1186
+ legend={{
1187
+ ...scatter_props.legend ?? {},
1188
+ on_toggle: (series_idx: number) => {
1189
+ handle_legend_toggle(series_idx)
1190
+ scatter_props.legend?.on_toggle?.(series_idx)
1191
+ },
1192
+ }}
1193
+ class="plot {scatter_props.class ?? ``}"
1194
+ >
1195
+ {#snippet tooltip({
1196
+ x,
1197
+ y,
1198
+ metadata,
1199
+ label,
1200
+ }: ScatterHandlerProps)}
1201
+ {@const formatted_y = typeof y === `number` ? format_num(y) : y}
1202
+ Step: {Math.round(x)}<br />
1203
+ {@html sanitize_html(metadata?.series_label || label || `Value`)}: {formatted_y}
1204
+ {/snippet}
1205
+ </ScatterPlot>
1206
+ {:else if display_mode === `histogram` || display_mode === `structure+histogram`}
1207
+ <Histogram
1208
+ {...histogram_props}
1209
+ series={plot_series}
1210
+ x_axis={{
1211
+ label: String(histogram_props.x_axis?.label ?? y_axis_labels.y1),
1212
+ format: `.3~s`,
1213
+ }}
1214
+ y_axis={{ label: histogram_props.y_axis?.label ?? `Count`, format: `.3~s` }}
1215
+ mode={histogram_props.mode ?? `overlay`}
1216
+ show_legend={histogram_props.show_legend ?? plot_series.length > 1}
1217
+ legend={histogram_props.legend}
1218
+ on_series_toggle={(series_idx: number) => {
1219
+ handle_legend_toggle(series_idx)
1220
+ histogram_props.on_series_toggle?.(series_idx)
1221
+ }}
1222
+ style="height: 100%"
1223
+ class="plot {histogram_props.class ?? ``}"
1224
+ --ctrl-btn-top="6ex"
1225
+ >
1226
+ {#snippet tooltip({
1227
+ value,
1228
+ count,
1229
+ property,
1230
+ }: {
1231
+ value: number
1232
+ count: number
1233
+ property?: string
1234
+ })}
1235
+ {#if property}<div><strong>{property}</strong></div>{/if}
1236
+ <div>Value: {format_num(value)}</div>
1237
+ <div>Count: {count}</div>
1238
+ {/snippet}
1239
+ </Histogram>
1240
+ {/if}
1241
+ {/if}
1242
+ </div>
1243
+ {:else}
1244
+ <EmptyState class="trajectory-empty-state">
1245
+ <h3>Load Trajectory</h3>
1246
+ <p>
1247
+ Drop a trajectory file here (.xyz, .extxyz, .json, .json.gz, XDATCAR, .traj, .h5)
1248
+ or provide trajectory data via props
1249
+ </p>
1250
+ <strong style="display: block; margin-block: 1em 1ex">Supported formats:</strong>
1251
+ <ul>
1252
+ <li>Multi-frame XYZ trajectory files (.xyz, .extxyz)</li>
1253
+ <li>ASE trajectory files (.traj)</li>
1254
+ <li>Pymatgen trajectory JSON</li>
1255
+ <li>Array of structures with metadata</li>
1256
+ <li>VASP XDATCAR files</li>
1257
+ <li>HDF5 trajectory files (.h5, .hdf5)</li>
1258
+ <li>Compressed files (.gz)</li>
1259
+ </ul>
1260
+ <p>
1261
+ 💡 Force vectors will be automatically displayed when present in trajectory data
1262
+ </p>
1263
+ </EmptyState>
1264
+ {/if}
1265
+ </div>
1266
+
1267
+ <style>
1268
+ .trajectory {
1269
+ --min-height: 500px;
1270
+ display: flex;
1271
+ flex-direction: column;
1272
+ height: var(--traj-height, 100%);
1273
+ position: relative;
1274
+ min-height: var(--traj-min-height, var(--min-height));
1275
+ border-radius: var(--traj-border-radius, var(--border-radius, 3pt));
1276
+ box-sizing: border-box;
1277
+ contain: layout;
1278
+ z-index: var(--traj-z-index, 1);
1279
+ container-type: size; /* enable cqh for panes if explicit height is set */
1280
+ :global(.plot) {
1281
+ background: var(--surface-bg);
1282
+ }
1283
+ &.active {
1284
+ z-index: 2; /* needed so info/control panes from an active viewer overlay those of the next (if there is one) */
1285
+ .trajectory-controls {
1286
+ z-index: 5; /* needed so info/control panes from an active viewer its own plot when active, not sure why needed */
1287
+ }
1288
+ }
1289
+ &:fullscreen {
1290
+ height: 100vh !important;
1291
+ width: 100vw !important;
1292
+ border-radius: 0 !important;
1293
+ background: var(--surface-bg);
1294
+ overflow: hidden;
1295
+ }
1296
+ &.horizontal .content-area {
1297
+ grid-template-columns: 1fr 1fr;
1298
+ grid-template-rows: 1fr;
1299
+ }
1300
+ &.vertical .content-area {
1301
+ grid-template-columns: 1fr;
1302
+ grid-template-rows: 1fr 1fr;
1303
+ }
1304
+ /* Display mode specific layouts */
1305
+ &:is(.horizontal, .vertical) .content-area:is(.show-structure-only, .show-plot-only) {
1306
+ grid-template-columns: 1fr !important;
1307
+ grid-template-rows: 1fr !important;
1308
+ }
1309
+ &.dragover {
1310
+ background-color: var(--traj-dragover-bg, var(--dragover-bg));
1311
+ border: var(--traj-dragover-border, var(--dragover-border));
1312
+ }
1313
+ /* Mode: hover - controls visible on component hover */
1314
+ &:hover .trajectory-controls.hover-visible,
1315
+ &:focus-within .trajectory-controls.hover-visible {
1316
+ opacity: 1;
1317
+ pointer-events: auto;
1318
+ }
1319
+ }
1320
+ /* Content area - grid container for equal sizing */
1321
+ .content-area {
1322
+ display: grid;
1323
+ flex: 1;
1324
+ min-height: 0; /* important for tall structure viewers not to overflow */
1325
+ /* When plot or structure is hidden, the other takes full space */
1326
+ &:is(.hide-plot, .hide-structure) {
1327
+ grid-template-columns: 1fr !important;
1328
+ grid-template-rows: 1fr !important;
1329
+ }
1330
+ }
1331
+ .trajectory-controls {
1332
+ display: flex;
1333
+ align-items: center;
1334
+ gap: clamp(2pt, 1cqw, 1ex);
1335
+ padding: clamp(2pt, 0.5cqw, 1ex) clamp(4pt, 1cqw, 1.2ex);
1336
+ background: var(--surface-bg-hover);
1337
+ backdrop-filter: blur(4px);
1338
+ position: relative;
1339
+ border-radius: var(--border-radius, 3pt) var(--border-radius, 3pt) 0 0;
1340
+ opacity: 0;
1341
+ pointer-events: none;
1342
+ transition: opacity 0.2s ease;
1343
+ /* Mode: always - controls always visible */
1344
+ &.always-visible {
1345
+ opacity: 1;
1346
+ pointer-events: auto;
1347
+ }
1348
+ /* Mode: never - stays hidden (default state, no additional CSS needed) */
1349
+ &:focus-within {
1350
+ z-index: var(--traj-controls-z-index, 999999999);
1351
+ }
1352
+ button {
1353
+ background: var(--btn-bg);
1354
+ font-size: clamp(0.8rem, 2cqw, 1rem);
1355
+ &:hover:not(:disabled) {
1356
+ background: var(--btn-bg-hover);
1357
+ }
1358
+ }
1359
+ input[type='number'] {
1360
+ &::-webkit-outer-spin-button,
1361
+ &::-webkit-inner-spin-button {
1362
+ -webkit-appearance: none;
1363
+ margin: 0;
1364
+ }
1365
+ }
1366
+ }
1367
+ .nav-section {
1368
+ display: flex;
1369
+ align-items: center;
1370
+ gap: clamp(1pt, 0.5cqw, 5pt);
1371
+ }
1372
+ .step-section {
1373
+ display: flex;
1374
+ align-items: center;
1375
+ gap: clamp(0.25rem, 1.5cqw, 0.5rem);
1376
+ flex: 1;
1377
+ min-width: 0;
1378
+ }
1379
+ .step-input {
1380
+ border: 1px solid rgba(99, 179, 237, 0.3);
1381
+ text-align: center;
1382
+ margin: 0 -5px 0 0;
1383
+ padding: 2px;
1384
+ }
1385
+ .slider-container {
1386
+ position: relative;
1387
+ flex: 1;
1388
+ min-width: var(--trajectory-slider-min-width, 100px);
1389
+ }
1390
+ .step-slider {
1391
+ width: 100%;
1392
+ accent-color: var(--accent-color);
1393
+ }
1394
+ .step-labels {
1395
+ position: absolute;
1396
+ left: 0;
1397
+ right: 0;
1398
+ }
1399
+ .step-tick {
1400
+ position: absolute;
1401
+ transform: translateX(-50%);
1402
+ width: var(--trajectory-step-tick-width, 1px);
1403
+ height: var(--trajectory-step-tick-height, 4px);
1404
+ background: var(--text-color-muted);
1405
+ top: -9pt;
1406
+ }
1407
+ .step-label {
1408
+ position: absolute;
1409
+ transform: translateX(-50%);
1410
+ font-size: clamp(0.5em, 1.2cqw, 0.65em);
1411
+ color: var(--text-color-muted);
1412
+ white-space: nowrap;
1413
+ text-align: center;
1414
+ top: -1.7ex;
1415
+ }
1416
+ button.filename {
1417
+ align-items: center;
1418
+ white-space: nowrap;
1419
+ padding: var(--trajectory-filename-padding, 3pt 4pt);
1420
+ border-radius: var(--trajectory-filename-border-radius, var(--border-radius, 3pt));
1421
+ max-width: clamp(150px, 20cqw, 250px);
1422
+ overflow: hidden;
1423
+ text-overflow: ellipsis;
1424
+ display: inline-block;
1425
+ position: relative;
1426
+ font-family: monospace;
1427
+ font-size: 0.9em;
1428
+ background: var(--code-bg, rgba(0, 0, 0, 0.1));
1429
+ }
1430
+ @keyframes fade-in {
1431
+ from {
1432
+ opacity: 0;
1433
+ }
1434
+ }
1435
+ .fullscreen-button {
1436
+ background: transparent !important;
1437
+ padding: 0;
1438
+ &:hover:not(:disabled) {
1439
+ background: var(--border-color);
1440
+ }
1441
+ }
1442
+ .info-section {
1443
+ display: flex;
1444
+ align-items: center;
1445
+ gap: clamp(3pt, 0.6cqw, 1ex);
1446
+ position: relative;
1447
+ }
1448
+ .info-section :global(:is(.trajectory-info-toggle, .trajectory-export-toggle)) {
1449
+ font-size: clamp(1rem, 2.2cqw, 1.1rem);
1450
+ }
1451
+ .play-button {
1452
+ min-width: clamp(32px, 4cqw, 36px);
1453
+ &:hover:not(:disabled) {
1454
+ background: var(--traj-play-btn-bg-hover, var(--btn-bg-hover, rgba(0, 0, 0, 0.2)));
1455
+ }
1456
+ &.playing {
1457
+ background: var(--traj-pause-btn-bg, var(--btn-bg, rgba(0, 0, 0, 0.1)));
1458
+ &:hover:not(:disabled) {
1459
+ background: var(
1460
+ --traj-pause-btn-bg-hover,
1461
+ var(--btn-bg-hover, rgba(0, 0, 0, 0.1))
1462
+ );
1463
+ }
1464
+ }
1465
+ }
1466
+ :global(.trajectory-empty-state) {
1467
+ padding: 2rem;
1468
+ border-radius: var(--border-radius, 3pt);
1469
+ background: var(--dropzone-bg);
1470
+ :where(p, ul) {
1471
+ color: var(--text-color-muted);
1472
+ }
1473
+ :where(ul, li, strong) {
1474
+ max-width: var(--trajectory-empty-state-max-width, 500px);
1475
+ margin-inline: auto;
1476
+ }
1477
+ }
1478
+ button {
1479
+ &:hover:not(:disabled) {
1480
+ background: var(--border-color);
1481
+ }
1482
+ &:disabled {
1483
+ background: var(--btn-disabled-bg);
1484
+ color: var(--text-color-muted);
1485
+ cursor: not-allowed;
1486
+ }
1487
+ }
1488
+ /* Responsive design */
1489
+ @media (orientation: portrait) {
1490
+ .trajectory {
1491
+ /* Fallback class for browsers without :has() support */
1492
+ &.show-both-views {
1493
+ min-height: calc(var(--min-height) * 2);
1494
+ }
1495
+ /* Modern browsers: use :has() for same effect */
1496
+ @supports selector(:has(.content-area)) {
1497
+ &:has(.content-area.show-both:not(.hide-plot):not(.hide-structure)) {
1498
+ min-height: calc(var(--min-height) * 2);
1499
+ }
1500
+ }
1501
+ .content-area.show-both:not(.hide-plot):not(.hide-structure) {
1502
+ grid-template-columns: 1fr !important;
1503
+ grid-template-rows: 1fr 1fr !important;
1504
+ }
1505
+ }
1506
+ }
1507
+ .view-mode-dropdown-wrapper {
1508
+ display: flex;
1509
+ position: relative;
1510
+ }
1511
+ .view-mode-dropdown {
1512
+ position: absolute;
1513
+ top: 115%;
1514
+ right: 0;
1515
+ background: var(--surface-bg);
1516
+ border-radius: 4px;
1517
+ box-shadow: 0 8px 16px -4px rgba(0, 0, 0, 0.3), 0 4px 8px -2px rgba(0, 0, 0, 0.1);
1518
+ }
1519
+ .view-mode-option {
1520
+ display: flex;
1521
+ align-items: center;
1522
+ gap: 1ex;
1523
+ width: 100%;
1524
+ padding: var(--trajectory-view-mode-option-padding, 5pt);
1525
+ box-sizing: border-box;
1526
+ background: transparent;
1527
+ border-radius: 0;
1528
+ text-align: left;
1529
+ transition: background-color 0.15s ease;
1530
+ &:first-child {
1531
+ border-top-left-radius: 3px;
1532
+ border-top-right-radius: 3px;
1533
+ }
1534
+ &.selected {
1535
+ color: var(--accent-color);
1536
+ }
1537
+ span {
1538
+ font-weight: 500;
1539
+ white-space: nowrap;
1540
+ overflow: hidden;
1541
+ text-overflow: ellipsis;
1542
+ flex: 1;
1543
+ }
1544
+ }
1545
+ </style>