matterviz 0.3.5 → 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 (855) 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/brillouin/BrillouinZone.svelte +549 -0
  14. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  19. package/dist/src/lib/brillouin/compute.ts +529 -0
  20. package/dist/src/lib/brillouin/index.ts +8 -0
  21. package/dist/src/lib/brillouin/types.ts +51 -0
  22. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  25. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  26. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  27. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  28. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  29. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  30. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  31. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  32. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  33. package/dist/src/lib/colors/index.ts +249 -0
  34. package/dist/src/lib/composition/BarChart.svelte +297 -0
  35. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  36. package/dist/src/lib/composition/Composition.svelte +165 -0
  37. package/dist/src/lib/composition/Formula.svelte +268 -0
  38. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  39. package/dist/src/lib/composition/PieChart.svelte +323 -0
  40. package/dist/src/lib/composition/format.ts +155 -0
  41. package/dist/src/lib/composition/index.ts +37 -0
  42. package/dist/src/lib/composition/parse.ts +605 -0
  43. package/dist/src/lib/constants.ts +134 -0
  44. package/dist/src/lib/controls.ts +42 -0
  45. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  46. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  47. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  48. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  49. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  50. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  51. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  52. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  53. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  54. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  55. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  56. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  57. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  58. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  59. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  60. package/dist/src/lib/convex-hull/index.ts +202 -0
  61. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  62. package/dist/src/lib/convex-hull/types.ts +267 -0
  63. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  64. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  65. package/dist/src/lib/coordination/index.ts +9 -0
  66. package/dist/src/lib/effects.svelte.ts +48 -0
  67. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  68. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  69. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  70. package/dist/src/lib/element/ElementStats.svelte +80 -0
  71. package/dist/src/lib/element/ElementTile.svelte +484 -0
  72. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  73. package/dist/src/lib/element/data.ts +14 -0
  74. package/dist/src/lib/element/index.ts +8 -0
  75. package/dist/src/lib/element/types.ts +62 -0
  76. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  77. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  78. package/dist/src/lib/feedback/index.ts +4 -0
  79. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  80. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  81. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  84. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  85. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  86. package/dist/src/lib/fermi-surface/export.ts +64 -0
  87. package/dist/src/lib/fermi-surface/index.ts +14 -0
  88. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  89. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  90. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  91. package/dist/src/lib/fermi-surface/types.ts +159 -0
  92. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  94. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  95. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  96. package/dist/src/lib/icons.ts +650 -0
  97. package/dist/src/lib/index.ts +61 -0
  98. package/dist/src/lib/io/decompress.ts +92 -0
  99. package/dist/src/lib/io/export.ts +385 -0
  100. package/dist/src/lib/io/fetch.ts +46 -0
  101. package/dist/src/lib/io/file-drop.ts +51 -0
  102. package/dist/src/lib/io/index.ts +7 -0
  103. package/dist/src/lib/io/is-binary.ts +24 -0
  104. package/dist/src/lib/io/types.ts +8 -0
  105. package/dist/src/lib/io/url-drop.ts +141 -0
  106. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  107. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  108. package/dist/src/lib/isosurface/index.ts +7 -0
  109. package/dist/src/lib/isosurface/parse.ts +656 -0
  110. package/dist/src/lib/isosurface/slice.ts +175 -0
  111. package/dist/src/lib/isosurface/types.ts +309 -0
  112. package/dist/src/lib/labels.ts +320 -0
  113. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  114. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  115. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  116. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  117. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  118. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  119. package/dist/src/lib/layout/fullscreen.ts +65 -0
  120. package/dist/src/lib/layout/index.ts +11 -0
  121. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  122. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  123. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  124. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  125. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  126. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  127. package/dist/src/lib/marching-cubes.ts +614 -0
  128. package/dist/src/lib/math.ts +1081 -0
  129. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  130. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  131. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  132. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  133. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  134. package/dist/src/lib/overlays/index.ts +3 -0
  135. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  136. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  137. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  138. package/dist/src/lib/periodic-table/index.ts +12 -0
  139. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  140. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  144. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  145. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  146. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  147. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  148. package/dist/src/lib/phase-diagram/index.ts +13 -0
  149. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  150. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  151. package/dist/src/lib/phase-diagram/types.ts +144 -0
  152. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  153. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  154. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  155. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  156. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  157. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  158. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  159. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  160. package/dist/src/lib/plot/FillArea.svelte +223 -0
  161. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  162. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  163. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  164. package/dist/src/lib/plot/Line.svelte +84 -0
  165. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  166. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  167. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  168. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  169. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  170. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  171. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  172. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  173. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  174. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  175. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  176. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  177. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  178. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  179. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  180. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  181. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  182. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  183. package/dist/src/lib/plot/auto-place.ts +184 -0
  184. package/dist/src/lib/plot/axis-utils.ts +122 -0
  185. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  186. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  187. package/dist/src/lib/plot/data-transform.ts +69 -0
  188. package/dist/src/lib/plot/defaults.ts +9 -0
  189. package/dist/src/lib/plot/fill-utils.ts +494 -0
  190. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  191. package/dist/src/lib/plot/index.ts +53 -0
  192. package/dist/src/lib/plot/interactions.ts +119 -0
  193. package/dist/src/lib/plot/layout.ts +425 -0
  194. package/dist/src/lib/plot/reference-line.ts +426 -0
  195. package/dist/src/lib/plot/scales.ts +654 -0
  196. package/dist/src/lib/plot/svg.ts +23 -0
  197. package/dist/src/lib/plot/types.ts +1144 -0
  198. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  199. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  200. package/dist/src/lib/plot/utils.ts +11 -0
  201. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  202. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  203. package/dist/src/lib/rdf/index.ts +27 -0
  204. package/dist/src/lib/sanitize.ts +126 -0
  205. package/dist/src/lib/settings.ts +1479 -0
  206. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  207. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  208. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  209. package/dist/src/lib/spectral/Dos.svelte +697 -0
  210. package/dist/src/lib/spectral/helpers.ts +1381 -0
  211. package/dist/src/lib/spectral/index.ts +8 -0
  212. package/dist/src/lib/spectral/types.ts +112 -0
  213. package/dist/src/lib/state.svelte.ts +64 -0
  214. package/dist/src/lib/structure/Arrow.svelte +72 -0
  215. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  216. package/dist/src/lib/structure/Bond.svelte +140 -0
  217. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  218. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  219. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  220. package/dist/src/lib/structure/Lattice.svelte +196 -0
  221. package/dist/src/lib/structure/Structure.svelte +2248 -0
  222. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  223. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  224. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  225. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  226. package/dist/src/lib/structure/atom-properties.ts +316 -0
  227. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  228. package/dist/src/lib/structure/bonding.ts +944 -0
  229. package/dist/src/lib/structure/export.ts +861 -0
  230. package/dist/src/lib/structure/index.ts +291 -0
  231. package/dist/src/lib/structure/label-placement.ts +130 -0
  232. package/dist/src/lib/structure/measure.ts +45 -0
  233. package/dist/src/lib/structure/parse.ts +1705 -0
  234. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  235. package/dist/src/lib/structure/pbc.ts +164 -0
  236. package/dist/src/lib/structure/supercell.ts +226 -0
  237. package/dist/src/lib/structure/validation.ts +11 -0
  238. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  239. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  240. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  241. package/dist/src/lib/symmetry/index.ts +348 -0
  242. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  243. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  244. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  245. package/dist/src/lib/table/index.ts +139 -0
  246. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  247. package/dist/src/lib/theme/index.ts +107 -0
  248. package/dist/src/lib/theme/themes.mjs +297 -0
  249. package/dist/src/lib/time.ts +71 -0
  250. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  251. package/dist/src/lib/tooltip/index.ts +2 -0
  252. package/dist/src/lib/tooltip/types.ts +13 -0
  253. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  254. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  255. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  256. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  257. package/dist/src/lib/trajectory/constants.ts +7 -0
  258. package/dist/src/lib/trajectory/extract.ts +196 -0
  259. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  260. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
  261. package/dist/src/lib/trajectory/helpers.ts +217 -0
  262. package/dist/src/lib/trajectory/index.ts +218 -0
  263. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  264. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  265. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  266. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  267. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  268. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  269. package/dist/src/lib/trajectory/plotting.ts +599 -0
  270. package/dist/src/lib/trajectory/types.ts +13 -0
  271. package/dist/src/lib/utils.ts +56 -0
  272. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  273. package/dist/src/lib/xrd/broadening.ts +130 -0
  274. package/dist/src/lib/xrd/calc-xrd.ts +397 -0
  275. package/dist/src/lib/xrd/index.ts +38 -0
  276. package/dist/src/lib/xrd/parse.ts +858 -0
  277. package/dist/webview.js +29421 -0
  278. package/icon.png +0 -0
  279. package/license +1 -1
  280. package/matterviz-0.3.2.vsix +0 -0
  281. package/matterviz-0.3.4.vsix +0 -0
  282. package/matterviz-0.3.5.vsix +0 -0
  283. package/package.json +1460 -215
  284. package/readme.md +171 -98
  285. package/scripts/sync-config.ts +101 -0
  286. package/src/declarations.d.ts +2 -0
  287. package/src/extension.ts +972 -0
  288. package/src/node-io.ts +65 -0
  289. package/src/types.ts +17 -0
  290. package/src/webview/JsonBrowser.svelte +1079 -0
  291. package/src/webview/PlotPanel.svelte +346 -0
  292. package/src/webview/detect.ts +444 -0
  293. package/src/webview/main.ts +764 -0
  294. package/src/webview/plot-utils.ts +250 -0
  295. package/test-fixtures/all-viz-types.json.gz +0 -0
  296. package/test-fixtures/plot-demo-data.json.gz +0 -0
  297. package/tests/detect.test.ts +604 -0
  298. package/tests/extension.test.ts +2041 -0
  299. package/tests/node-io.test.ts +39 -0
  300. package/tests/plot-utils.test.ts +302 -0
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  302. package/tests/vscode-mock.ts +18 -0
  303. package/tests/webview.test.ts +231 -0
  304. package/tsconfig.json +20 -0
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  306. package/vite.config.ts +34 -0
  307. package/vite.extension.config.ts +34 -0
  308. package/dist/EmptyState.svelte.d.ts +0 -9
  309. package/dist/FilePicker.svelte +0 -360
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  312. package/dist/MillerIndexInput.svelte +0 -66
  313. package/dist/MillerIndexInput.svelte.d.ts +0 -7
  314. package/dist/api/mp.d.ts +0 -6
  315. package/dist/api/mp.js +0 -22
  316. package/dist/api/optimade.d.ts +0 -45
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  318. package/dist/brillouin/BrillouinZone.svelte +0 -546
  319. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
  320. package/dist/brillouin/BrillouinZoneControls.svelte +0 -144
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@@ -1,814 +0,0 @@
1
- <script lang="ts">
2
- import type { D3InterpolateName } from '../colors'
3
- import type { CompositionType } from '../composition'
4
- import { normalize_show_controls } from '../controls'
5
- import { sanitize_html } from '../sanitize'
6
- import type { ElementSymbol } from '../element'
7
- import { ClickFeedback, DragOverlay } from '../feedback'
8
- import Icon from '../Icon.svelte'
9
- import type { D3SymbolName } from '../labels'
10
- import { symbol_map } from '../labels'
11
- import { set_fullscreen_bg, setup_fullscreen_effect } from '../layout'
12
- import type {
13
- AxisConfig,
14
- PointStyle,
15
- ScatterHandlerEvent,
16
- ScatterHandlerProps,
17
- UserContentProps,
18
- } from '../plot'
19
- import { ScatterPlot } from '../plot'
20
- import { DEFAULTS } from '../settings'
21
- import type { AnyStructure } from '../structure'
22
- import { SvelteMap } from 'svelte/reactivity'
23
- import ConvexHullControls from './ConvexHullControls.svelte'
24
- import ConvexHullInfoPane from './ConvexHullInfoPane.svelte'
25
- import ConvexHullTooltip from './ConvexHullTooltip.svelte'
26
- import GasPressureControls from './GasPressureControls.svelte'
27
- import * as helpers from './helpers'
28
- import type { BaseConvexHullProps } from './index'
29
- import { CONVEX_HULL_STYLE, default_controls, default_hull_config } from './index'
30
- import StructurePopup from './StructurePopup.svelte'
31
- import TemperatureSlider from './TemperatureSlider.svelte'
32
- import * as thermo from './thermodynamics'
33
- import type {
34
- ConvexHullEntry,
35
- HighlightStyle,
36
- HoverData3D,
37
- PhaseData,
38
- } from './types'
39
- import { compute_hull_stability, is_unary_entry } from './helpers'
40
-
41
- // Binary convex hull rendered as energy vs composition (x in [0, 1])
42
- let {
43
- entries = [],
44
- controls = {},
45
- config = {},
46
- on_point_click,
47
- on_point_hover,
48
- fullscreen = $bindable(DEFAULTS.convex_hull.binary.fullscreen),
49
- enable_info_pane = true,
50
- wrapper = $bindable(),
51
- label_threshold = 50,
52
- show_stable = $bindable(DEFAULTS.convex_hull.binary.show_stable),
53
- show_unstable = $bindable(DEFAULTS.convex_hull.binary.show_unstable),
54
- color_mode = $bindable(DEFAULTS.convex_hull.binary.color_mode),
55
- color_scale = $bindable(
56
- DEFAULTS.convex_hull.binary.color_scale as D3InterpolateName,
57
- ),
58
- info_pane_open = $bindable(DEFAULTS.convex_hull.binary.info_pane_open),
59
- legend_pane_open = $bindable(DEFAULTS.convex_hull.binary.legend_pane_open),
60
- max_hull_dist_show_phases = $bindable(
61
- DEFAULTS.convex_hull.binary.max_hull_dist_show_phases,
62
- ),
63
- max_hull_dist_show_labels = $bindable(
64
- DEFAULTS.convex_hull.binary.max_hull_dist_show_labels,
65
- ),
66
- show_stable_labels = $bindable(DEFAULTS.convex_hull.binary.show_stable_labels),
67
- show_unstable_labels = $bindable(
68
- DEFAULTS.convex_hull.binary.show_unstable_labels,
69
- ),
70
- on_file_drop,
71
- enable_click_selection = true,
72
- enable_structure_preview = true,
73
- energy_source_mode = $bindable(`precomputed`),
74
- phase_stats = $bindable(null),
75
- display = $bindable({ x_grid: false, y_grid: false }),
76
- stable_entries = $bindable([]),
77
- unstable_entries = $bindable([]),
78
- highlighted_entries = $bindable([]),
79
- highlight_style = {},
80
- x_axis = {},
81
- y_axis = {},
82
- selected_entry = $bindable(null),
83
- temperature = $bindable(),
84
- interpolate_temperature = true,
85
- max_interpolation_gap = 500,
86
- gas_config,
87
- gas_pressures = $bindable({}),
88
- children,
89
- tooltip: custom_tooltip,
90
- ...rest
91
- }: BaseConvexHullProps<ConvexHullEntry> & {
92
- highlight_style?: HighlightStyle
93
- x_axis?: AxisConfig
94
- y_axis?: AxisConfig
95
- } = $props()
96
-
97
- const merged_controls = $derived({ ...default_controls, ...controls })
98
- const controls_config = $derived(normalize_show_controls(merged_controls.show))
99
- const merged_config = $derived({
100
- ...default_hull_config,
101
- point_size: 6, // Binary diagrams use slightly smaller points
102
- ...config,
103
- colors: { ...default_hull_config.colors, ...config.colors },
104
- margin: { t: 40, r: 40, b: 60, l: 60, ...config.margin },
105
- })
106
-
107
- // Merge highlight style with defaults (consistent with 3D/4D)
108
- const merged_highlight_style = $derived(
109
- helpers.merge_highlight_style(highlight_style),
110
- )
111
-
112
- // Helper to check if entry is highlighted
113
- const is_highlighted = (entry: ConvexHullEntry): boolean =>
114
- helpers.is_entry_highlighted(entry, highlighted_entries)
115
-
116
- // Temperature-dependent free energy support
117
- const { has_temp_data, available_temperatures } = $derived(
118
- helpers.analyze_temperature_data(entries),
119
- )
120
-
121
- // Initialize or reset temperature when it's undefined or no longer valid
122
- $effect(() => {
123
- if (
124
- has_temp_data &&
125
- available_temperatures.length > 0 &&
126
- (temperature === undefined || !available_temperatures.includes(temperature))
127
- ) temperature = available_temperatures[0]
128
- })
129
-
130
- // Filter entries by temperature when in temperature mode
131
- const temp_filtered_entries = $derived(
132
- has_temp_data && temperature !== undefined
133
- ? helpers.filter_entries_at_temperature(entries, temperature, {
134
- interpolate: interpolate_temperature,
135
- max_interpolation_gap,
136
- })
137
- : entries,
138
- )
139
-
140
- // Gas-dependent chemical potential support (corrections based on T, P)
141
- const {
142
- entries: gas_corrected_entries,
143
- analysis: gas_analysis,
144
- merged_config: merged_gas_config,
145
- } = $derived(
146
- helpers.get_gas_corrected_entries(
147
- temp_filtered_entries,
148
- gas_config,
149
- gas_pressures,
150
- temperature ?? helpers.DEFAULT_GAS_TEMP,
151
- ),
152
- )
153
-
154
- let { // Compute energy mode information
155
- has_precomputed_e_form,
156
- has_precomputed_hull,
157
- can_compute_e_form,
158
- can_compute_hull,
159
- energy_mode,
160
- unary_refs,
161
- } = $derived(
162
- helpers.compute_energy_mode_info(
163
- gas_corrected_entries,
164
- thermo.find_lowest_energy_unary_refs,
165
- energy_source_mode,
166
- ),
167
- )
168
-
169
- const effective_entries = $derived(
170
- helpers.get_effective_entries(
171
- gas_corrected_entries,
172
- energy_mode,
173
- unary_refs,
174
- thermo.compute_e_form_per_atom,
175
- ),
176
- )
177
-
178
- // Process data and element set
179
- const pd_data = $derived(thermo.process_hull_entries(effective_entries))
180
-
181
- const polymorph_stats_map = $derived(
182
- helpers.compute_all_polymorph_stats(effective_entries),
183
- ) // Pre-compute polymorph stats once for O(1) tooltip lookups
184
-
185
- const elements = $derived.by(() => {
186
- if (pd_data.elements.length > 2) {
187
- console.error(
188
- `ConvexHull2D: Dataset contains ${pd_data.elements.length} elements, but binary diagrams require exactly 2. Found: [${
189
- pd_data.elements.join(`, `)
190
- }]`,
191
- )
192
- return []
193
- }
194
- return pd_data.elements
195
- })
196
-
197
- // Coordinate computation ----------------------------------------------------
198
- function compute_binary_coordinates(
199
- raw_entries: PhaseData[],
200
- elems: ElementSymbol[],
201
- ): ConvexHullEntry[] {
202
- if (elems.length !== 2) return []
203
- const [el1, el2] = elems
204
- const coords: ConvexHullEntry[] = []
205
- for (const entry of raw_entries) {
206
- // Require formation energy per atom to place along y
207
- const e_form = entry.e_form_per_atom
208
- if (typeof e_form !== `number`) continue
209
- const total = Object.values(entry.composition).reduce((s, v) => s + v, 0)
210
- if (total <= 0) continue
211
- const frac_b = (entry.composition[el2] || 0) / total
212
- const is_element = is_unary_entry(entry)
213
- coords.push({ ...entry, x: frac_b, y: e_form, z: 0, is_element, visible: true })
214
- }
215
- // Ensure elemental references at x=0 and x=1 with y=0 to close the hull
216
- const el_a: ConvexHullEntry | undefined = coords.find((e) =>
217
- e.is_element && e.x === 0
218
- )
219
- const el_b: ConvexHullEntry | undefined = coords.find((e) =>
220
- e.is_element && e.x === 1
221
- )
222
- if (!el_a) {
223
- coords.push({
224
- composition: { [el1]: 1 } as CompositionType,
225
- energy: 0,
226
- x: 0,
227
- y: 0,
228
- z: 0,
229
- is_element: true,
230
- visible: true,
231
- })
232
- }
233
- if (!el_b) {
234
- coords.push({
235
- composition: { [el2]: 1 } as CompositionType,
236
- energy: 0,
237
- x: 1,
238
- y: 0,
239
- z: 0,
240
- is_element: true,
241
- visible: true,
242
- })
243
- }
244
- return coords
245
- }
246
-
247
- const coords_entries = $derived.by(() => {
248
- if (elements.length !== 2) return []
249
- try {
250
- return compute_binary_coordinates(pd_data.entries, elements)
251
- } catch (error) {
252
- console.error(`Error computing binary coordinates:`, error)
253
- return []
254
- }
255
- })
256
-
257
- // Compute hull and enrich entries with e_above_hull (before filtering)
258
- const { all_enriched_entries, hull_points } = $derived.by(() => {
259
- if (coords_entries.length === 0) {
260
- return { all_enriched_entries: [], hull_points: [] }
261
- }
262
-
263
- // Build lower hull input: one minimum-energy point per composition x.
264
- // Excluded entries don't participate in hull construction.
265
- const min_y_by_x = new SvelteMap<number, number>()
266
- for (const entry of coords_entries) {
267
- if (entry.exclude_from_hull) continue
268
- const current_min_y = min_y_by_x.get(entry.x)
269
- if (current_min_y === undefined || entry.y < current_min_y) {
270
- min_y_by_x.set(entry.x, entry.y)
271
- }
272
- }
273
-
274
- const hull_input = [...min_y_by_x].map(([x_coord, min_y]) => ({
275
- x: x_coord,
276
- y: min_y,
277
- }))
278
- const computed_hull_points = thermo.compute_lower_hull_2d(hull_input)
279
-
280
- const enriched_entries = coords_entries.map((entry) => {
281
- const y_hull = thermo.interpolate_hull_2d(computed_hull_points, entry.x)
282
- const raw_dist = y_hull == null ? 0 : entry.y - y_hull
283
- return {
284
- ...entry, ...compute_hull_stability(raw_dist, entry.exclude_from_hull), visible: true,
285
- }
286
- })
287
- return { all_enriched_entries: enriched_entries, hull_points: computed_hull_points }
288
- })
289
-
290
- // Auto threshold: show all for few entries, use default for many, interpolate between
291
- const max_hull_dist_in_data = $derived(
292
- helpers.calc_max_hull_dist_in_data(all_enriched_entries),
293
- )
294
- const auto_default_threshold = $derived(helpers.compute_auto_hull_dist_threshold(
295
- all_enriched_entries.length,
296
- max_hull_dist_in_data,
297
- DEFAULTS.convex_hull.binary.max_hull_dist_show_phases,
298
- ))
299
-
300
- // Initialize threshold to auto value on first load
301
- let initialized = $state(false)
302
- $effect(() => {
303
- if (!initialized && all_enriched_entries.length > 0) {
304
- initialized = true
305
- max_hull_dist_show_phases = auto_default_threshold
306
- }
307
- })
308
-
309
- // Filter by threshold and compute visibility
310
- const plot_entries = $derived(
311
- all_enriched_entries
312
- .filter((e) =>
313
- e.is_stable || (e.e_above_hull ?? 0) <= max_hull_dist_show_phases
314
- )
315
- .map((e) => ({
316
- ...e,
317
- visible: (e.is_stable && show_stable) || (!e.is_stable && show_unstable),
318
- })),
319
- )
320
-
321
- // Update bindable entries arrays when plot_entries change (single pass)
322
- $effect(() => {
323
- const stable: ConvexHullEntry[] = []
324
- const unstable: ConvexHullEntry[] = []
325
- for (const entry of plot_entries) {
326
- if (entry.is_stable) stable.push(entry)
327
- else unstable.push(entry)
328
- }
329
- stable_entries = stable
330
- unstable_entries = unstable
331
- })
332
-
333
- let reset_counter = $state(0)
334
- // Drag and drop state (to match 3D/4D components)
335
- let drag_over = $state(false)
336
- // Copy feedback state
337
- let copy_feedback = $state({ visible: false, position: { x: 0, y: 0 } })
338
-
339
- // Structure popup state
340
- let structure_popup = $state<{
341
- open: boolean
342
- structure: AnyStructure | null
343
- entry: ConvexHullEntry | null
344
- place_right: boolean
345
- }>({
346
- open: false,
347
- structure: null,
348
- entry: null,
349
- place_right: true,
350
- })
351
-
352
- // Axis mapping helpers ------------------------------------------------------
353
- const x_domain = $derived<[number, number]>([0, 1])
354
- const y_domain = $derived.by((): [number, number] => {
355
- const ys = plot_entries.map((entry) => entry.y)
356
- if (ys.length === 0) return [-1, 0]
357
- const min_y_data = Math.min(...ys)
358
- const max_y_data = Math.max(...ys)
359
- const span = Math.max(1e-9, max_y_data - min_y_data)
360
- const pad = 0.05 * span
361
- return [min_y_data - pad, max_y_data + pad]
362
- })
363
-
364
- // Build ScatterPlot series --------------------------------------------------
365
-
366
- // Map MarkerSymbol to D3SymbolName (type-safe via symbol_map lookup)
367
- const marker_to_d3_symbol = (marker?: string): D3SymbolName | undefined => {
368
- if (!marker) return undefined
369
- const name = marker.charAt(0).toUpperCase() + marker.slice(1)
370
- return name in symbol_map ? (name as D3SymbolName) : undefined
371
- }
372
-
373
- // Pre-compute visible entries to avoid redundant filtering
374
- const visible_entries = $derived(plot_entries.filter((e) => e.visible))
375
-
376
- const scatter_points_series = $derived.by(() => {
377
- const is_energy_mode = color_mode === `energy`
378
- const count = visible_entries.length
379
-
380
- // Single pass: extract x, y, color_values, and point_style simultaneously
381
- const x_vals: number[] = Array(count)
382
- const y_vals: number[] = Array(count)
383
- const color_values: number[] = is_energy_mode ? Array(count) : []
384
- const point_style: PointStyle[] = Array(count)
385
-
386
- for (let idx = 0; idx < count; idx++) {
387
- const entry = visible_entries[idx]
388
- x_vals[idx] = entry.x
389
- y_vals[idx] = entry.y
390
- if (is_energy_mode) color_values[idx] = entry.e_above_hull ?? 0
391
-
392
- const is_stable = entry.is_stable || entry.e_above_hull === 0
393
- const base_radius = entry.size || (is_stable ? 6 : 4)
394
- const hl = is_highlighted(entry) ? merged_highlight_style : null
395
-
396
- point_style[idx] = {
397
- fill: hl && (hl.effect === `color` || hl.effect === `both`)
398
- ? hl.color
399
- : is_energy_mode
400
- ? undefined
401
- : merged_config.colors?.[is_stable ? `stable` : `unstable`],
402
- stroke: is_stable ? `#ffffff` : `#000000`,
403
- radius: hl && (hl.effect === `size` || hl.effect === `both`)
404
- ? base_radius * hl.size_multiplier
405
- : base_radius,
406
- symbol_type: marker_to_d3_symbol(entry.marker),
407
- is_highlighted: !!hl,
408
- highlight_effect: hl?.effect,
409
- highlight_color: hl?.color,
410
- }
411
- }
412
-
413
- return {
414
- x: x_vals,
415
- y: y_vals,
416
- metadata: visible_entries,
417
- markers: `points` as const,
418
- point_style,
419
- ...(is_energy_mode ? { color_values } : {}),
420
- }
421
- })
422
-
423
- const hull_segments_series = $derived.by(() => {
424
- if (!merged_config.show_hull || hull_points.length < 2) return []
425
- const segments = []
426
- for (let idx = 0; idx < hull_points.length - 1; idx++) {
427
- const p1 = hull_points[idx]
428
- const p2 = hull_points[idx + 1]
429
- segments.push({
430
- x: [p1.x, p2.x] as const,
431
- y: [p1.y, p2.y] as const,
432
- markers: `line` as const,
433
- line_style: {
434
- stroke: CONVEX_HULL_STYLE.structure_line.color,
435
- stroke_width: CONVEX_HULL_STYLE.structure_line.line_width,
436
- line_dash: `${CONVEX_HULL_STYLE.structure_line.dash[0]},${
437
- CONVEX_HULL_STYLE.structure_line.dash[1]
438
- }`,
439
- },
440
- })
441
- }
442
- return segments
443
- })
444
-
445
- const scatter_series = $derived([scatter_points_series, ...hull_segments_series])
446
-
447
- // Map selected_entry to ScatterPlot point index (series_idx: 0 = points series)
448
- // Use object identity comparison (e === entry) instead of entry_id comparison
449
- // because synthetic elemental entries lack entry_id, and undefined === undefined
450
- // would incorrectly match the first entry with undefined entry_id
451
- const selected_scatter_point = $derived.by(() => {
452
- const entry = selected_entry
453
- if (!entry) return null
454
- const idx = visible_entries.findIndex((vis_entry) => vis_entry === entry)
455
- return idx >= 0 ? { series_idx: 0, point_idx: idx } : null
456
- })
457
-
458
- // Convex hull statistics - compute internally and expose via bindable prop
459
- $effect(() => {
460
- phase_stats = thermo.get_convex_hull_stats(plot_entries, elements, 3)
461
- })
462
-
463
- function extract_structure_from_entry(
464
- entry: ConvexHullEntry,
465
- ): AnyStructure | null {
466
- if (!entry.entry_id) return null
467
- const orig_entry = entries.find((ent) => ent.entry_id === entry.entry_id)
468
- return orig_entry?.structure as AnyStructure || null
469
- }
470
-
471
- function reset_all() {
472
- fullscreen = DEFAULTS.convex_hull.binary.fullscreen
473
- info_pane_open = DEFAULTS.convex_hull.binary.info_pane_open
474
- legend_pane_open = DEFAULTS.convex_hull.binary.legend_pane_open
475
- color_mode = DEFAULTS.convex_hull.binary.color_mode
476
- color_scale = DEFAULTS.convex_hull.binary.color_scale as D3InterpolateName
477
- show_stable = DEFAULTS.convex_hull.binary.show_stable
478
- show_unstable = DEFAULTS.convex_hull.binary.show_unstable
479
- show_stable_labels = DEFAULTS.convex_hull.binary.show_stable_labels
480
- show_unstable_labels = DEFAULTS.convex_hull.binary.show_unstable_labels
481
- // Use auto-computed threshold based on entry count instead of static default
482
- max_hull_dist_show_phases = auto_default_threshold
483
- max_hull_dist_show_labels = DEFAULTS.convex_hull.binary.max_hull_dist_show_labels
484
- reset_counter += 1
485
- }
486
-
487
- // Track whether any settings differ from defaults (to show/hide reset button)
488
- // Must match all properties that reset_all() resets
489
- // Use auto_default_threshold for comparison since that's the effective default
490
- const has_changes_to_reset = $derived(
491
- fullscreen !== DEFAULTS.convex_hull.binary.fullscreen ||
492
- info_pane_open !== DEFAULTS.convex_hull.binary.info_pane_open ||
493
- legend_pane_open !== DEFAULTS.convex_hull.binary.legend_pane_open ||
494
- color_mode !== DEFAULTS.convex_hull.binary.color_mode ||
495
- color_scale !== DEFAULTS.convex_hull.binary.color_scale ||
496
- show_stable !== DEFAULTS.convex_hull.binary.show_stable ||
497
- show_unstable !== DEFAULTS.convex_hull.binary.show_unstable ||
498
- show_stable_labels !== DEFAULTS.convex_hull.binary.show_stable_labels ||
499
- show_unstable_labels !== DEFAULTS.convex_hull.binary.show_unstable_labels ||
500
- // Compare with auto-computed threshold, with small tolerance for floating point
501
- Math.abs(max_hull_dist_show_phases - auto_default_threshold) > 0.001 ||
502
- max_hull_dist_show_labels !==
503
- DEFAULTS.convex_hull.binary.max_hull_dist_show_labels,
504
- )
505
-
506
- // Custom hover tooltip state used with ScatterPlot events
507
- let hover_data = $state<HoverData3D<ConvexHullEntry> | null>(null)
508
-
509
- const handle_keydown = (event: KeyboardEvent) => {
510
- if ((event.target as HTMLElement).tagName.match(/INPUT|TEXTAREA/)) return
511
- const actions: Record<string, () => void> = {
512
- b: () => color_mode = color_mode === `stability` ? `energy` : `stability`,
513
- s: () => show_stable = !show_stable,
514
- u: () => show_unstable = !show_unstable,
515
- l: () => show_stable_labels = !show_stable_labels,
516
- }
517
- actions[event.key.toLowerCase()]?.()
518
- }
519
-
520
- async function handle_file_drop(event: DragEvent): Promise<void> {
521
- drag_over = false
522
- const data = await helpers.parse_hull_entries_from_drop(event)
523
- if (data) on_file_drop?.(data)
524
- }
525
-
526
- async function copy_entry_data(
527
- entry: ConvexHullEntry,
528
- position: { x: number; y: number },
529
- ) {
530
- await helpers.copy_entry_to_clipboard(entry, position, (visible, pos) => {
531
- copy_feedback.visible = visible
532
- copy_feedback.position = pos
533
- })
534
- }
535
-
536
- function close_structure_popup() {
537
- structure_popup = { open: false, structure: null, entry: null, place_right: true }
538
- selected_entry = null
539
- }
540
-
541
- // Track last clicked entry for double-click detection
542
- let last_clicked_entry: ConvexHullEntry | null = null
543
- let last_click_time = 0
544
-
545
- function handle_point_click_internal(data: ScatterHandlerEvent<ConvexHullEntry>) {
546
- const { metadata: entry, event } = data
547
- if (!entry) return
548
-
549
- const now = Date.now()
550
- const is_double_click = last_clicked_entry === entry &&
551
- now - last_click_time < 300
552
-
553
- if (is_double_click) {
554
- // Double-click: copy to clipboard
555
- copy_entry_data(entry, { x: event.clientX, y: event.clientY })
556
- last_clicked_entry = null
557
- last_click_time = 0
558
- } else {
559
- // Single click: select entry and optionally show structure preview
560
- last_clicked_entry = entry
561
- last_click_time = now
562
-
563
- on_point_click?.(entry)
564
- if (enable_click_selection) {
565
- selected_entry = entry
566
- if (enable_structure_preview) {
567
- const structure = extract_structure_from_entry(entry)
568
- if (structure) {
569
- const viewport_width = globalThis.innerWidth
570
- const click_x = event.clientX
571
- const space_on_right = viewport_width - click_x
572
- const space_on_left = click_x
573
- const place_right = space_on_right >= space_on_left
574
-
575
- structure_popup = { open: true, structure, entry, place_right }
576
- event.stopPropagation()
577
- }
578
- }
579
- }
580
- }
581
- }
582
-
583
- // Fullscreen handling
584
- $effect(() => {
585
- setup_fullscreen_effect(fullscreen, wrapper)
586
- set_fullscreen_bg(wrapper, fullscreen, `--hull-2d-bg-fullscreen`)
587
- })
588
-
589
- let style = $derived(
590
- `--hull-stable-color:${merged_config.colors?.stable || `#0072B2`};
591
- --hull-unstable-color:${merged_config.colors?.unstable || `#E69F00`};
592
- --hull-edge-color:${merged_config.colors?.edge || `var(--text-color, #212121)`};
593
- --hull-text-color:${
594
- merged_config.colors?.annotation || `var(--text-color, #212121)`
595
- };`,
596
- )
597
- </script>
598
-
599
- <svelte:document
600
- onfullscreenchange={() => {
601
- fullscreen = Boolean(document.fullscreenElement)
602
- }}
603
- />
604
-
605
- <!-- Hover tooltip matching 3D/4D style (content only; container handled by ScatterPlot) -->
606
- {#snippet tooltip(point: ScatterHandlerProps<ConvexHullEntry>)}
607
- {@const entry = point.metadata}
608
- {@const entry_highlight = entry && is_highlighted(entry)
609
- ? merged_highlight_style
610
- : undefined}
611
- {#if entry}
612
- <ConvexHullTooltip
613
- {entry}
614
- {polymorph_stats_map}
615
- highlight_style={entry_highlight}
616
- tooltip={custom_tooltip}
617
- />
618
- {/if}
619
- {/snippet}
620
-
621
- {#snippet pd_header_controls()}
622
- {#if controls_config.mode !== `never` && !structure_popup.open}
623
- {#if has_changes_to_reset && controls_config.visible(`reset`)}
624
- <button
625
- type="button"
626
- onclick={reset_all}
627
- title="Reset view and settings"
628
- class="control-btn reset-camera-btn"
629
- >
630
- <Icon icon="Reset" />
631
- </button>
632
- {/if}
633
-
634
- {#if enable_info_pane && phase_stats && controls_config.visible(`info-pane`)}
635
- <ConvexHullInfoPane
636
- bind:pane_open={info_pane_open}
637
- {phase_stats}
638
- {stable_entries}
639
- {unstable_entries}
640
- {max_hull_dist_show_phases}
641
- {max_hull_dist_show_labels}
642
- {label_threshold}
643
- toggle_props={{ class: `control-btn info-btn` }}
644
- />
645
- {/if}
646
-
647
- {#if controls_config.visible(`controls`)}
648
- <ConvexHullControls
649
- bind:controls_open={legend_pane_open}
650
- bind:color_mode
651
- bind:color_scale
652
- bind:show_stable
653
- bind:show_unstable
654
- bind:show_stable_labels
655
- bind:show_unstable_labels
656
- bind:max_hull_dist_show_phases
657
- bind:max_hull_dist_show_labels
658
- {max_hull_dist_in_data}
659
- {stable_entries}
660
- {unstable_entries}
661
- {merged_controls}
662
- toggle_props={{ class: `control-btn legend-controls-btn` }}
663
- bind:energy_source_mode
664
- {has_precomputed_e_form}
665
- {can_compute_e_form}
666
- {has_precomputed_hull}
667
- {can_compute_hull}
668
- />
669
- {/if}
670
- {/if}
671
- {/snippet}
672
-
673
- {#snippet user_content(
674
- { x_scale_fn, pad, height, y_scale_fn, y_range, width }: UserContentProps,
675
- )}
676
- {@const [x0, x1, y0] = [x_scale_fn(0), x_scale_fn(1), y_scale_fn(y_range[0])]}
677
- {@const stroke = {
678
- stroke: `var(--scatter-grid-stroke, gray)`,
679
- 'stroke-width': `var(--scatter-grid-width, 0.4)`,
680
- 'stroke-dasharray': `var(--scatter-grid-dash, 4)`,
681
- }}
682
- <line y1={pad.t} y2={height - pad.b} x1={x0} x2={x0} {...stroke} />
683
- <line y1={pad.t} y2={height - pad.b} {x1} x2={x1} {...stroke} />
684
- <line x1={pad.l} x2={width - pad.r} y1={y0} y2={y0} {...stroke} />
685
- {/snippet}
686
- {#key reset_counter}
687
- <ScatterPlot
688
- {...rest}
689
- class="convex-hull-2d {rest.class ?? ``} {drag_over ? `dragover` : ``}"
690
- style={`${style}; ${rest.style ?? ``}`}
691
- data-has-selection={selected_entry !== null}
692
- bind:wrapper
693
- bind:fullscreen
694
- role="application"
695
- tabindex={-1}
696
- onkeydown={handle_keydown}
697
- ondrop={handle_file_drop}
698
- ondragover={(event) => {
699
- event.preventDefault()
700
- drag_over = true
701
- }}
702
- ondragleave={(event) => {
703
- event.preventDefault()
704
- drag_over = false
705
- }}
706
- aria-label="Binary convex hull visualization"
707
- series={scatter_series}
708
- bind:display
709
- controls={{ show: false }}
710
- x_axis={{
711
- label: elements.length === 2 ? `x in ${elements[0]}₁₋ₓ ${elements[1]}ₓ` : `x`,
712
- range: x_domain,
713
- ticks: 4,
714
- ...x_axis,
715
- }}
716
- y_axis={{
717
- label: `E<sub>form</sub> (eV/atom)`,
718
- range: y_domain,
719
- ticks: 4,
720
- label_shift: { y: 15 },
721
- ...y_axis,
722
- }}
723
- legend={null}
724
- color_bar={{
725
- title: `E<sub>above hull</sub> (eV/atom)`,
726
- bar_style: `width: 220px; height: 16px;`,
727
- }}
728
- {tooltip}
729
- {user_content}
730
- header_controls={pd_header_controls}
731
- selected_point={selected_scatter_point}
732
- on_point_click={handle_point_click_internal}
733
- on_point_hover={(data: ScatterHandlerEvent<ConvexHullEntry> | null) => {
734
- if (!data) {
735
- hover_data = null
736
- on_point_hover?.(null)
737
- return
738
- }
739
- const { metadata: entry, event } = data
740
- hover_data = entry
741
- ? { entry, position: { x: event.clientX, y: event.clientY } }
742
- : null
743
- on_point_hover?.(hover_data)
744
- }}
745
- padding={{ t: 30, b: 60, l: 60, r: 30 }}
746
- >
747
- {@render children?.({
748
- stable_entries,
749
- unstable_entries,
750
- highlighted_entries,
751
- selected_entry,
752
- })}
753
- <h3 style="position: absolute; left: 1em; top: 1ex; margin: 0">
754
- {@html sanitize_html(merged_controls.title || phase_stats?.chemical_system || ``)}
755
- </h3>
756
-
757
- <ClickFeedback
758
- bind:visible={copy_feedback.visible}
759
- position={copy_feedback.position}
760
- />
761
- <DragOverlay visible={drag_over} />
762
-
763
- {#if has_temp_data && temperature !== undefined}
764
- <TemperatureSlider {available_temperatures} bind:temperature />
765
- {/if}
766
-
767
- {#if gas_analysis.has_gas_dependent_elements && merged_gas_config}
768
- <GasPressureControls
769
- config={merged_gas_config}
770
- bind:pressures={gas_pressures}
771
- temperature={temperature ?? 300}
772
- />
773
- {/if}
774
-
775
- {#if structure_popup.open && structure_popup.structure}
776
- <StructurePopup
777
- structure={structure_popup.structure}
778
- place_right={structure_popup.place_right}
779
- stats={{
780
- id: structure_popup.entry?.entry_id,
781
- e_above_hull: structure_popup.entry?.e_above_hull,
782
- e_form: structure_popup.entry?.e_form_per_atom,
783
- }}
784
- onclose={close_structure_popup}
785
- />
786
- {/if}
787
- </ScatterPlot>
788
- {/key}
789
-
790
- <style>
791
- :global(.convex-hull-2d:fullscreen) {
792
- background: var(--hull-2d-bg-fullscreen, var(--hull-2d-bg, var(--hull-bg)))
793
- !important;
794
- overflow: hidden;
795
- }
796
- :global(.convex-hull-2d.dragover) {
797
- border: 2px dashed var(--accent-color, #1976d2) !important;
798
- }
799
- /* Styles for control buttons rendered via header_controls snippet */
800
- :global(.convex-hull-2d .control-btn) {
801
- background: transparent;
802
- border: none;
803
- padding: 4px;
804
- cursor: pointer;
805
- border-radius: 3px;
806
- color: var(--text-color, currentColor);
807
- transition: background-color 0.2s, opacity 0.2s;
808
- display: flex;
809
- font-size: clamp(0.85em, 2cqmin, 1.3em);
810
- }
811
- :global(.convex-hull-2d .control-btn:hover) {
812
- background-color: color-mix(in srgb, currentColor 8%, transparent);
813
- }
814
- </style>