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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  849. /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
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  851. /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
  852. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
@@ -1,1788 +0,0 @@
1
- <script lang="ts">
2
- import type { D3InterpolateName } from '../colors'
3
- import {
4
- add_alpha,
5
- AXIS_COLORS,
6
- is_dark_mode,
7
- NEG_AXIS_COLORS,
8
- PLOT_COLORS,
9
- vesta_hex,
10
- watch_dark_mode,
11
- } from '../colors'
12
- import {
13
- get_formula_label_segments,
14
- type FormulaLabelSegment,
15
- } from '../composition/format'
16
- import { normalize_show_controls } from '../controls'
17
- import { sanitize_html } from '../sanitize'
18
- import { ClickFeedback, DragOverlay, Spinner } from '../feedback'
19
- import Icon from '../Icon.svelte'
20
- import { format_num } from '../labels'
21
- import {
22
- set_fullscreen_bg,
23
- setup_fullscreen_effect,
24
- toggle_fullscreen,
25
- } from '../layout'
26
- import { to_radians, type Vec3 } from '../math'
27
- import { ColorBar, PlotTooltip } from '../plot'
28
- import {
29
- centered_rect,
30
- pad_rect,
31
- rects_overlap,
32
- rect_within_rect,
33
- type Rect,
34
- } from '../plot/layout'
35
- import { DEFAULTS } from '../settings'
36
- import type { AnyStructure } from '../structure'
37
- import { Canvas, T } from '@threlte/core'
38
- import * as extras from '@threlte/extras'
39
- import { ticks } from 'd3-array'
40
- import { PerspectiveCamera, WebGLRenderer } from 'three'
41
- import type { OrbitControls } from 'three/examples/jsm/controls/OrbitControls.js'
42
- import {
43
- get_ternary_3d_coordinates,
44
- get_triangle_centroid,
45
- get_triangle_edges,
46
- get_triangle_vertical_edges,
47
- TRIANGLE_VERTICES,
48
- } from './barycentric-coords'
49
- import ConvexHullControls from './ConvexHullControls.svelte'
50
- import ConvexHullInfoPane from './ConvexHullInfoPane.svelte'
51
- import ConvexHullTooltip from './ConvexHullTooltip.svelte'
52
- import GasPressureControls from './GasPressureControls.svelte'
53
- import * as helpers from './helpers'
54
- import type { BaseConvexHullProps, Hull3DProps } from './index'
55
- import { CONVEX_HULL_STYLE, default_controls, default_hull_config } from './index'
56
- import StructurePopup from './StructurePopup.svelte'
57
- import TemperatureSlider from './TemperatureSlider.svelte'
58
- import * as thermo from './thermodynamics'
59
- import type {
60
- ConvexHullEntry,
61
- ConvexHullTriangle,
62
- HighlightStyle,
63
- HoverData3D,
64
- HullFaceColorMode,
65
- LabelPlacement,
66
- Point3D,
67
- } from './types'
68
- import { compute_hull_stability } from './helpers'
69
-
70
- let {
71
- entries = [],
72
- controls = {},
73
- config = {},
74
- on_point_click,
75
- on_point_hover,
76
- fullscreen = $bindable(DEFAULTS.convex_hull.ternary.fullscreen),
77
- enable_fullscreen = true,
78
- enable_info_pane = true,
79
- wrapper = $bindable(),
80
- label_threshold = 50,
81
- show_stable = $bindable(DEFAULTS.convex_hull.ternary.show_stable),
82
- show_unstable = $bindable(DEFAULTS.convex_hull.ternary.show_unstable),
83
- show_hull_faces = $bindable(DEFAULTS.convex_hull.ternary.show_hull_faces),
84
- hull_face_opacity = $bindable(DEFAULTS.convex_hull.ternary.hull_face_opacity),
85
- hull_face_color_mode = $bindable(
86
- DEFAULTS.convex_hull.ternary.hull_face_color_mode as HullFaceColorMode,
87
- ),
88
- element_colors = vesta_hex,
89
- color_mode = $bindable(DEFAULTS.convex_hull.ternary.color_mode),
90
- color_scale = $bindable(
91
- DEFAULTS.convex_hull.ternary.color_scale as D3InterpolateName,
92
- ),
93
- info_pane_open = $bindable(DEFAULTS.convex_hull.ternary.info_pane_open),
94
- legend_pane_open = $bindable(DEFAULTS.convex_hull.ternary.legend_pane_open),
95
- max_hull_dist_show_phases = $bindable(
96
- DEFAULTS.convex_hull.ternary.max_hull_dist_show_phases,
97
- ),
98
- max_hull_dist_show_labels = $bindable(
99
- DEFAULTS.convex_hull.ternary.max_hull_dist_show_labels,
100
- ),
101
- show_stable_labels = $bindable(DEFAULTS.convex_hull.ternary.show_stable_labels),
102
- show_unstable_labels = $bindable(
103
- DEFAULTS.convex_hull.ternary.show_unstable_labels,
104
- ),
105
- on_file_drop,
106
- enable_click_selection = true,
107
- enable_structure_preview = true,
108
- energy_source_mode = $bindable(`precomputed`),
109
- phase_stats = $bindable(null),
110
- stable_entries = $bindable([]),
111
- unstable_entries = $bindable([]),
112
- highlighted_entries = $bindable([]),
113
- highlight_style = {},
114
- selected_entry = $bindable(null),
115
- temperature = $bindable(),
116
- interpolate_temperature = true,
117
- max_interpolation_gap = 500,
118
- gizmo = true,
119
- gas_config,
120
- gas_pressures = $bindable({}),
121
- children,
122
- tooltip,
123
- ...rest
124
- }: BaseConvexHullProps<ConvexHullEntry> & Hull3DProps & {
125
- highlight_style?: HighlightStyle
126
- } = $props()
127
-
128
- const merged_controls = $derived({ ...default_controls, ...controls })
129
- const controls_config = $derived(normalize_show_controls(merged_controls.show))
130
- const merged_config = $derived({
131
- ...default_hull_config,
132
- ...config,
133
- colors: { ...default_hull_config.colors, ...(config.colors || {}) },
134
- margin: { t: 40, r: 40, b: 60, l: 60, ...(config.margin || {}) },
135
- })
136
-
137
- // Temperature-dependent free energy support
138
- const { has_temp_data, available_temperatures } = $derived(
139
- helpers.analyze_temperature_data(entries),
140
- )
141
-
142
- // Initialize or reset temperature when it's undefined or no longer valid
143
- $effect(() => {
144
- if (
145
- has_temp_data &&
146
- available_temperatures.length > 0 &&
147
- (temperature === undefined || !available_temperatures.includes(temperature))
148
- ) temperature = available_temperatures[0]
149
- })
150
-
151
- // Filter entries by temperature when in temperature mode
152
- const temp_filtered_entries = $derived(
153
- has_temp_data && temperature !== undefined
154
- ? helpers.filter_entries_at_temperature(entries, temperature, {
155
- interpolate: interpolate_temperature,
156
- max_interpolation_gap,
157
- })
158
- : entries,
159
- )
160
-
161
- // Gas-dependent chemical potential support (corrections based on T, P)
162
- // Default to DEFAULT_GAS_TEMP (room temperature) when no temperature specified
163
- const {
164
- entries: gas_corrected_entries,
165
- analysis: gas_analysis,
166
- merged_config: merged_gas_config,
167
- } = $derived(
168
- helpers.get_gas_corrected_entries(
169
- temp_filtered_entries,
170
- gas_config,
171
- gas_pressures,
172
- temperature ?? helpers.DEFAULT_GAS_TEMP,
173
- ),
174
- )
175
-
176
- let { // Compute energy mode information
177
- has_precomputed_e_form,
178
- has_precomputed_hull,
179
- can_compute_e_form,
180
- can_compute_hull,
181
- energy_mode,
182
- unary_refs,
183
- } = $derived(
184
- helpers.compute_energy_mode_info(
185
- gas_corrected_entries,
186
- thermo.find_lowest_energy_unary_refs,
187
- energy_source_mode,
188
- ),
189
- )
190
-
191
- const effective_entries = $derived(
192
- helpers.get_effective_entries(
193
- gas_corrected_entries,
194
- energy_mode,
195
- unary_refs,
196
- thermo.compute_e_form_per_atom,
197
- ),
198
- )
199
-
200
- // Process convex hull data with unified PhaseData interface using effective entries
201
- const pd_data = $derived(thermo.process_hull_entries(effective_entries))
202
-
203
- // Pre-compute polymorph stats once for O(1) tooltip lookups
204
- const polymorph_stats_map = $derived(
205
- helpers.compute_all_polymorph_stats(effective_entries),
206
- )
207
-
208
- const elements = $derived.by(() => {
209
- if (pd_data.elements.length > 3) {
210
- console.error(
211
- `ConvexHull3D: Dataset contains ${pd_data.elements.length} elements, but ternary diagrams require exactly 3. Found: [${
212
- pd_data.elements.join(`, `)
213
- }]`,
214
- )
215
- return []
216
- }
217
-
218
- return pd_data.elements
219
- })
220
-
221
- // 1) Raw 3D coordinates (formation-energy z), independent of hull state
222
- const coords_entries = $derived.by(() => {
223
- if (elements.length !== 3) return []
224
- try {
225
- // Pass precomputed el_refs to avoid recomputing in error diagnostics
226
- const coords = get_ternary_3d_coordinates(
227
- pd_data.entries,
228
- elements,
229
- pd_data.el_refs,
230
- )
231
- return coords
232
- } catch (error) {
233
- console.error(`Error computing ternary coordinates:`, error)
234
- return []
235
- }
236
- })
237
-
238
- // Compute lower convex hull faces (triangles) for 3D rendering (low energy hull only)
239
- // Must be defined before all_enriched_entries which uses hull_model
240
- const hull_faces = $derived.by((): ConvexHullTriangle[] => {
241
- if (coords_entries.length === 0) return []
242
- // Excluded entries don't participate in hull construction
243
- const hull_entries = coords_entries.filter((e) => !e.exclude_from_hull)
244
- if (hull_entries.length === 0) return []
245
- const points = hull_entries.map((e) => ({ x: e.x, y: e.y, z: e.z }))
246
- try {
247
- return thermo.compute_lower_hull_triangles(points)
248
- } catch (error) {
249
- console.error(`Error computing convex hull:`, error)
250
- return []
251
- }
252
- })
253
-
254
- // Cached hull model for e_above_hull queries; recompute only when faces change
255
- let hull_model = $derived.by(() => thermo.build_lower_hull_model(hull_faces))
256
-
257
- // Enrich coords with e_above_hull from cached hull model (before filtering)
258
- const all_enriched_entries = $derived.by(() => {
259
- if (coords_entries.length === 0) return []
260
- if (energy_mode !== `on-the-fly`) return coords_entries
261
- const pts = coords_entries.map((e) => ({ x: e.x, y: e.y, z: e.z }))
262
- const raw_dists = thermo.compute_e_above_hull_for_points(pts, hull_model)
263
- return coords_entries.map((entry, idx) => ({
264
- ...entry, ...compute_hull_stability(raw_dists[idx], entry.exclude_from_hull),
265
- }))
266
- })
267
-
268
- // Auto threshold: show all for few entries, use default for many, interpolate between
269
- const max_hull_dist_in_data = $derived(
270
- helpers.calc_max_hull_dist_in_data(all_enriched_entries),
271
- )
272
- const auto_default_threshold = $derived(helpers.compute_auto_hull_dist_threshold(
273
- all_enriched_entries.length,
274
- max_hull_dist_in_data,
275
- DEFAULTS.convex_hull.ternary.max_hull_dist_show_phases,
276
- ))
277
-
278
- // Initialize threshold to auto value on first load
279
- let initialized = $state(false)
280
- $effect(() => {
281
- if (!initialized && all_enriched_entries.length > 0) {
282
- initialized = true
283
- max_hull_dist_show_phases = auto_default_threshold
284
- }
285
- })
286
-
287
- // Filter by threshold and compute visibility
288
- const plot_entries = $derived(
289
- all_enriched_entries
290
- .filter((e) => (e.e_above_hull ?? 0) <= max_hull_dist_show_phases)
291
- .map((e) => ({
292
- ...e,
293
- visible: ((e.is_stable || e.e_above_hull === 0) && show_stable) ||
294
- (!(e.is_stable || e.e_above_hull === 0) && show_unstable),
295
- })),
296
- )
297
-
298
- $effect(() => {
299
- stable_entries = plot_entries.filter((entry: ConvexHullEntry) =>
300
- entry.is_stable || entry.e_above_hull === 0
301
- )
302
- unstable_entries = plot_entries.filter((entry: ConvexHullEntry) =>
303
- typeof entry.e_above_hull === `number` && entry.e_above_hull > 0 &&
304
- !entry.is_stable
305
- )
306
- })
307
-
308
- // Canvas rendering
309
- let canvas: HTMLCanvasElement
310
- let ctx: CanvasRenderingContext2D | null = null
311
-
312
- // Performance optimization
313
- let frame_id = 0
314
- let pulse_frame_id = 0
315
-
316
- const camera_default = {
317
- elevation: DEFAULTS.convex_hull.ternary.camera_elevation,
318
- azimuth: DEFAULTS.convex_hull.ternary.camera_azimuth,
319
- zoom: DEFAULTS.convex_hull.ternary.camera_zoom,
320
- center_x: 0,
321
- center_y: -50, // Shift up to better show the formation energy funnel
322
- }
323
- let camera = $state({ ...camera_default })
324
-
325
- // === Gizmo state & coordinate mapping ===
326
- // ConvexHull3D uses Rz(azimuth) then Rx(-elevation), viewing along -z_rotated.
327
- // These helpers convert between that system and Three.js camera position/up.
328
- const GIZMO_CAM_DIST = 5
329
- const MIN_ELEV_FOR_Z_AXIS = 5 // degrees — below this, z-axis ticks collapse to a point
330
- let gizmo_cam_ref = $state<PerspectiveCamera>()
331
- let gizmo_orbit_ref = $state<OrbitControls | undefined>(undefined)
332
- let gizmo_active = $state(false)
333
-
334
- // Convert elevation/azimuth (degrees) to Three.js camera position + up vector.
335
- function gizmo_camera(
336
- elev_deg: number,
337
- azim_deg: number,
338
- ): { position: Vec3; up: Vec3 } {
339
- const [elev, azim] = [to_radians(elev_deg), to_radians(azim_deg)]
340
- const [se, ce, sa, ca] = [
341
- Math.sin(elev),
342
- Math.cos(elev),
343
- Math.sin(azim),
344
- Math.cos(azim),
345
- ]
346
- return {
347
- position: [
348
- -sa * se * GIZMO_CAM_DIST,
349
- -ca * se * GIZMO_CAM_DIST,
350
- ce * GIZMO_CAM_DIST,
351
- ],
352
- up: [sa * ce, ca * ce, se],
353
- }
354
- }
355
-
356
- // Derived gizmo camera state, avoids recomputing in the template
357
- const gizmo_cam_state = $derived(gizmo_camera(camera.elevation, camera.azimuth))
358
-
359
- // Center camera on the triangle's visual center for a given elevation.
360
- // The centroid (rotation center) sits at 1/3 height while the bbox
361
- // center is at 1/2 height — a difference of sqrt(3)/12 in data units.
362
- // Scale by cos(elevation) so offset only applies in near-top-down views.
363
- function center_camera(elev_deg: number): void {
364
- camera.center_x = 0
365
- // 0.6 matches the draw_data_points() scale factor that maps data coords to canvas pixels
366
- const scale = Math.min(canvas_dims.width, canvas_dims.height) * 0.6 * camera.zoom
367
- camera.center_y = Math.sqrt(3) / 12 * scale * Math.cos(to_radians(elev_deg))
368
- }
369
-
370
- // Sync: ConvexHull3D → Three.js gizmo camera (on main canvas drag)
371
- $effect(() => {
372
- if (gizmo_active) return
373
- const cam = gizmo_cam_ref
374
- if (!cam) return
375
- const { position, up } = gizmo_camera(camera.elevation, camera.azimuth)
376
- cam.position.set(...position)
377
- cam.up.set(...up)
378
- cam.lookAt(0, 0, 0)
379
- gizmo_orbit_ref?.update?.()
380
- })
381
-
382
- // Sync: gizmo → ConvexHull3D (during and after gizmo animation)
383
- function sync_gizmo_to_camera(): void {
384
- const cam = gizmo_cam_ref
385
- if (!cam) return
386
- const { x: cx, y: cy, z: cz } = cam.position
387
- const dist = Math.sqrt(cx * cx + cy * cy + cz * cz)
388
- if (dist < 1e-6) return
389
- const elev_rad = Math.acos(Math.max(-1, Math.min(1, cz / dist)))
390
- const sin_elev = Math.sin(elev_rad)
391
- const azim_deg = Math.abs(sin_elev) > 1e-6
392
- ? Math.atan2(-cx / (dist * sin_elev), -cy / (dist * sin_elev)) * 180 / Math.PI
393
- : 0
394
- const elev_deg = elev_rad * 180 / Math.PI
395
- camera.elevation = elev_deg
396
- camera.azimuth = azim_deg
397
- center_camera(elev_deg)
398
- }
399
-
400
- // Gizmo axis colors (constant — AXIS_COLORS/NEG_AXIS_COLORS never change)
401
- const gizmo_axis_options = Object.fromEntries(
402
- [...AXIS_COLORS, ...NEG_AXIS_COLORS].map((
403
- [axis, color, hover_color],
404
- ) => [axis, {
405
- color,
406
- labelColor: `#111`,
407
- opacity: 0.85,
408
- hover: { color: hover_color, labelColor: `#222`, opacity: 1 },
409
- }]),
410
- )
411
-
412
- // Extract placement from gizmo options (not a Threlte Gizmo prop)
413
- const gizmo_placement = $derived(
414
- typeof gizmo === `object` && gizmo?.placement ? gizmo.placement : `top-right`,
415
- )
416
-
417
- // Merge constant axis options with consumer overrides (exclude our custom placement)
418
- const gizmo_props = $derived.by(() => {
419
- if (typeof gizmo !== `object` || !gizmo) {
420
- return { background: { enabled: false }, size: 80, ...gizmo_axis_options }
421
- }
422
- const { placement: _, ...threlte_opts } = gizmo
423
- return {
424
- background: { enabled: false },
425
- size: 80,
426
- ...gizmo_axis_options,
427
- ...threlte_opts,
428
- }
429
- })
430
-
431
- // Interaction state
432
- let is_dragging = $state(false)
433
- let drag_started = $state(false)
434
- let last_mouse = $state({ x: 0, y: 0 })
435
- let hover_data = $state<HoverData3D<ConvexHullEntry> | null>(null)
436
- let copy_feedback = $state({ visible: false, position: { x: 0, y: 0 } })
437
-
438
- // Drag and drop state
439
- let drag_over = $state(false)
440
-
441
- // Structure popup state
442
- let modal_open = $state(false)
443
- let selected_structure = $state<AnyStructure | null>(null)
444
- let modal_place_right = $state(true)
445
-
446
- // Hull face color (customizable via controls)
447
- let hull_face_color = $state(`#4caf50`)
448
-
449
- // Pulsating highlight for selected point
450
- let pulse_time = $state(0)
451
- let pulse_opacity = $derived(0.3 + 0.4 * Math.sin(pulse_time * 4))
452
-
453
- // Merge highlight style with defaults
454
- const merged_highlight_style = $derived(
455
- helpers.merge_highlight_style(highlight_style),
456
- )
457
-
458
- // Helper to check if entry is highlighted
459
- const is_highlighted = (entry: ConvexHullEntry): boolean =>
460
- helpers.is_entry_highlighted(entry, highlighted_entries)
461
-
462
- $effect(() => {
463
- if (!selected_entry && !highlighted_entries.length) return
464
- const animate = () => {
465
- pulse_time += 0.02
466
- render_once()
467
- pulse_frame_id = requestAnimationFrame(animate)
468
- }
469
- pulse_frame_id = requestAnimationFrame(animate)
470
- return () => {
471
- if (pulse_frame_id) cancelAnimationFrame(pulse_frame_id)
472
- }
473
- })
474
-
475
- // Re-render when important state changes
476
- $effect(() => {
477
- // oxfmt-ignore
478
- void [show_hull_faces, color_mode, color_scale, show_stable_labels, show_unstable_labels, max_hull_dist_show_labels, camera.elevation, camera.azimuth, camera.zoom, camera.center_x, camera.center_y, plot_entries, hull_face_color, hull_face_opacity, hull_face_color_mode, element_colors, highlighted_entries, text_color] // track reactively
479
-
480
- render_once()
481
- })
482
-
483
- // Function to extract structure data from a convex hull entry
484
- function extract_structure_from_entry(
485
- entry: ConvexHullEntry,
486
- ): AnyStructure | null {
487
- const orig_entry = entries.find((ent) => ent.entry_id === entry.entry_id)
488
- return orig_entry?.structure as AnyStructure || null
489
- }
490
-
491
- const reset_camera = () => Object.assign(camera, camera_default)
492
- function reset_all() {
493
- reset_camera()
494
- fullscreen = DEFAULTS.convex_hull.ternary.fullscreen
495
- info_pane_open = DEFAULTS.convex_hull.ternary.info_pane_open
496
- legend_pane_open = DEFAULTS.convex_hull.ternary.legend_pane_open
497
- color_mode = DEFAULTS.convex_hull.ternary.color_mode
498
- color_scale = DEFAULTS.convex_hull.ternary.color_scale as D3InterpolateName
499
- show_stable = DEFAULTS.convex_hull.ternary.show_stable
500
- show_unstable = DEFAULTS.convex_hull.ternary.show_unstable
501
- show_stable_labels = DEFAULTS.convex_hull.ternary.show_stable_labels
502
- show_unstable_labels = DEFAULTS.convex_hull.ternary.show_unstable_labels
503
- max_hull_dist_show_labels = DEFAULTS.convex_hull.ternary.max_hull_dist_show_labels
504
- // Use auto-computed threshold based on entry count instead of static default
505
- max_hull_dist_show_phases = auto_default_threshold
506
- show_hull_faces = DEFAULTS.convex_hull.ternary.show_hull_faces
507
- hull_face_color = DEFAULTS.convex_hull.ternary.hull_face_color
508
- hull_face_opacity = DEFAULTS.convex_hull.ternary.hull_face_opacity
509
- hull_face_color_mode = DEFAULTS.convex_hull.ternary
510
- .hull_face_color_mode as HullFaceColorMode
511
- }
512
-
513
- const handle_keydown = (event: KeyboardEvent) => {
514
- const target = event.target as HTMLElement
515
- if (target.tagName.match(/INPUT|TEXTAREA/)) return
516
-
517
- // Stop propagation if event came from canvas to prevent wrapper's handler
518
- // from running again (both have onkeydown, causing duplicate handling)
519
- if (target === canvas) {
520
- event.stopPropagation()
521
- }
522
-
523
- if (event.key === `Escape` && modal_open) {
524
- close_structure_popup()
525
- return
526
- }
527
-
528
- // Handle Enter for keyboard accessibility - select hovered entry
529
- if (event.key === `Enter`) {
530
- const entry = hover_data?.entry
531
- if (entry) {
532
- on_point_click?.(entry)
533
- if (enable_click_selection) {
534
- selected_entry = entry
535
- if (enable_structure_preview) {
536
- const structure = extract_structure_from_entry(entry)
537
- if (structure) {
538
- selected_structure = structure
539
- modal_place_right = helpers.calculate_modal_side(wrapper)
540
- modal_open = true
541
- }
542
- }
543
- }
544
- } else if (modal_open) {
545
- close_structure_popup()
546
- }
547
- return
548
- }
549
-
550
- const actions: Record<string, () => void> = {
551
- r: reset_camera,
552
- t: () => {
553
- camera.elevation = 0
554
- camera.azimuth = 0
555
- center_camera(0)
556
- },
557
- b: () => color_mode = color_mode === `stability` ? `energy` : `stability`,
558
- s: () => show_stable = !show_stable,
559
- u: () => show_unstable = !show_unstable,
560
- h: () => show_hull_faces = !show_hull_faces,
561
- l: () => show_stable_labels = !show_stable_labels,
562
- }
563
- actions[event.key.toLowerCase()]?.()
564
- }
565
-
566
- async function handle_file_drop(event: DragEvent): Promise<void> {
567
- drag_over = false
568
- const data = await helpers.parse_hull_entries_from_drop(event)
569
- if (data) on_file_drop?.(data)
570
- }
571
-
572
- async function copy_entry_data(
573
- entry: ConvexHullEntry,
574
- position: { x: number; y: number },
575
- ) {
576
- await helpers.copy_entry_to_clipboard(entry, position, (visible, pos) => {
577
- copy_feedback.visible = visible
578
- copy_feedback.position = pos
579
- })
580
- }
581
-
582
- const get_point_color = (entry: ConvexHullEntry): string =>
583
- helpers.get_point_color_for_entry(
584
- entry,
585
- color_mode,
586
- merged_config.colors,
587
- energy_color_scale,
588
- )
589
-
590
- // Cache energy color scale per frame/setting
591
- const energy_color_scale = $derived.by(() =>
592
- helpers.get_energy_color_scale(color_mode, color_scale, plot_entries)
593
- )
594
-
595
- // Convex hull statistics - compute internally and expose via bindable prop
596
- $effect(() => {
597
- phase_stats = thermo.get_convex_hull_stats(plot_entries, elements, 3)
598
- })
599
-
600
- // 3D to 2D projection for ternary diagrams
601
- function project_3d_point(
602
- x: number,
603
- y: number,
604
- z: number,
605
- ): { x: number; y: number; depth: number } {
606
- if (!canvas) return { x: 0, y: 0, depth: 0 }
607
-
608
- const [elev, azim] = [
609
- (camera.elevation * Math.PI) / 180,
610
- (camera.azimuth * Math.PI) / 180,
611
- ]
612
- const [cos_az, sin_az, cos_el, sin_el] = [
613
- Math.cos(azim),
614
- Math.sin(azim),
615
- Math.cos(-elev),
616
- Math.sin(-elev),
617
- ]
618
- const centroid = get_triangle_centroid()
619
- const { center: e_ctr, z_scale } = energy_range
620
-
621
- const [dx, dy, dz] = [x - centroid.x, y - centroid.y, (z - e_ctr) * z_scale]
622
- const [x1, y1] = [dx * cos_az - dy * sin_az, dx * sin_az + dy * cos_az]
623
- const [y2, z2] = [y1 * cos_el - dz * sin_el, y1 * sin_el + dz * cos_el]
624
-
625
- // Use Math.min for consistent scaling with cached canvas dimensions
626
- const scale = Math.min(canvas_dims.width, canvas_dims.height) * 0.6 * camera.zoom
627
- return {
628
- x: canvas_dims.width / 2 + camera.center_x + x1 * scale,
629
- y: canvas_dims.height / 2 + camera.center_y - y2 * scale,
630
- depth: z2,
631
- }
632
- }
633
-
634
- function draw_structure_outline(): void {
635
- if (!ctx) return
636
-
637
- // Set consistent style for all triangle structure lines
638
- ctx.strokeStyle = CONVEX_HULL_STYLE.structure_line.color
639
- ctx.lineWidth = CONVEX_HULL_STYLE.structure_line.line_width
640
- ctx.setLineDash(CONVEX_HULL_STYLE.structure_line.dash) // Dashed lines for all structure lines
641
-
642
- // Draw triangle base and vertical edges
643
- draw_triangle_structure()
644
- }
645
-
646
- function draw_triangle_structure(): void {
647
- if (!ctx) return
648
-
649
- // Get formation energy range for vertical edges
650
- const formation_energies = plot_entries.map((e) => e.e_form_per_atom ?? 0)
651
- const e_form_min = Math.min(0, ...formation_energies) // Include 0 for elemental references
652
- const e_form_max = Math.max(0, ...formation_energies) // Include 0 for elemental references
653
-
654
- // Draw base triangle edges (top triangle at formation energy = 0)
655
- const triangle_edges = get_triangle_edges()
656
- ctx.beginPath()
657
- for (const [v1, v2] of triangle_edges) {
658
- const proj1 = project_3d_point(v1.x, v1.y, 0) // Base triangle at formation energy = 0
659
- const proj2 = project_3d_point(v2.x, v2.y, 0)
660
-
661
- ctx.moveTo(proj1.x, proj1.y)
662
- ctx.lineTo(proj2.x, proj2.y)
663
- }
664
- ctx.stroke()
665
-
666
- // Draw vertical edges from corners (from most negative to 0 formation energy)
667
- const vertical_edges = get_triangle_vertical_edges(
668
- e_form_min,
669
- e_form_max,
670
- )
671
- ctx.beginPath()
672
- for (const [v1, v2] of vertical_edges) {
673
- const proj1 = project_3d_point(v1.x, v1.y, v1.z)
674
- const proj2 = project_3d_point(v2.x, v2.y, v2.z)
675
-
676
- ctx.moveTo(proj1.x, proj1.y)
677
- ctx.lineTo(proj2.x, proj2.y)
678
- }
679
- ctx.stroke()
680
-
681
- // Draw bottom triangle (connecting the bottom tips of vertical lines)
682
- const bottom_triangle_edges = get_triangle_edges()
683
- ctx.beginPath()
684
- for (const [v1, v2] of bottom_triangle_edges) {
685
- const proj1 = project_3d_point(v1.x, v1.y, e_form_min) // Bottom triangle at most negative energy
686
- const proj2 = project_3d_point(v2.x, v2.y, e_form_min)
687
-
688
- ctx.moveTo(proj1.x, proj1.y)
689
- ctx.lineTo(proj2.x, proj2.y)
690
- }
691
- ctx.stroke()
692
-
693
- // Reset stroke style to default for other elements
694
- const styles = getComputedStyle(canvas)
695
- ctx.strokeStyle = styles.getPropertyValue(`--hull-edge-color`) || `#212121`
696
- ctx.setLineDash([]) // Reset line dash for other drawing operations
697
- }
698
-
699
- function draw_element_labels(): void {
700
- if (!ctx || elements.length !== 3) return
701
-
702
- ctx.save()
703
-
704
- // Draw element labels outside triangle corners
705
- const centroid = get_triangle_centroid()
706
- ctx.fillStyle = text_color
707
- ctx.font = `bold 16px Arial`
708
- ctx.textAlign = `center`
709
- ctx.textBaseline = `middle`
710
-
711
- for (
712
- let idx = 0;
713
- idx < TRIANGLE_VERTICES.length && idx < elements.length;
714
- idx++
715
- ) {
716
- const [x, y] = TRIANGLE_VERTICES[idx]
717
- const dx = x - centroid.x
718
- const dy = y - centroid.y
719
- const length = Math.sqrt(dx * dx + dy * dy)
720
- const distance = 0.05
721
-
722
- const label_pos = {
723
- x: x + (dx / length) * distance,
724
- y: y + (dy / length) * distance,
725
- z: 0,
726
- }
727
-
728
- const proj = project_3d_point(label_pos.x, label_pos.y, label_pos.z)
729
- ctx.fillText(elements[idx], proj.x, proj.y)
730
- }
731
-
732
- ctx.restore()
733
- }
734
-
735
- function draw_z_axis_ticks(): void {
736
- if (!ctx || elements.length !== 3) return
737
- // Hide z-axis in near-top-down views where ticks collapse to a point
738
- if (Math.abs(camera.elevation) < MIN_ELEV_FOR_Z_AXIS) return
739
-
740
- const { min: e_min, max: e_max, center: e_mid } = energy_range
741
- if (Math.abs(e_max - e_min) < 1e-6) return
742
-
743
- // Find the vertex that projects to the leftmost x-position (changes with rotation)
744
- const projected_vertices = TRIANGLE_VERTICES.map(([vx, vy]) =>
745
- project_3d_point(vx, vy, e_mid)
746
- )
747
- const leftmost_idx = projected_vertices.reduce(
748
- (
749
- min_idx,
750
- proj,
751
- idx,
752
- ) => (proj.x < projected_vertices[min_idx].x ? idx : min_idx),
753
- 0,
754
- )
755
- const [axis_x, axis_y] = TRIANGLE_VERTICES[leftmost_idx]
756
- const tick_len = 6 * canvas_dims.scale
757
-
758
- ctx.save()
759
- ctx.fillStyle = text_color
760
- ctx.textAlign = `right`
761
- ctx.textBaseline = `middle`
762
- ctx.strokeStyle = CONVEX_HULL_STYLE.structure_line.color
763
- ctx.font = `${merged_config.font_size}px Arial`
764
-
765
- for (const tick of ticks(e_min, e_max, 5)) {
766
- const { x, y } = project_3d_point(axis_x, axis_y, tick)
767
- ctx.beginPath()
768
- ctx.moveTo(x - tick_len, y)
769
- ctx.lineTo(x, y)
770
- ctx.stroke()
771
- ctx.fillText(format_num(tick, `.2~`), x - tick_len - 4, y)
772
- }
773
-
774
- // Rotated axis label: Eform (eV/atom) with "form" as subscript
775
- const { x: lx, y: ly } = project_3d_point(axis_x, axis_y, e_mid)
776
- const fs = merged_config.font_size ?? 12
777
- const sub_fs = Math.round(fs * 0.75)
778
- ctx.translate(lx - 50 * canvas_dims.scale, ly)
779
- ctx.rotate(-Math.PI / 2)
780
- ctx.textAlign = `left`
781
- // Measure widths in each font, then draw — reordered to minimize font switches
782
- ctx.font = `bold ${fs}px Arial`
783
- const e_width = ctx.measureText(`E`).width
784
- const suffix_width = ctx.measureText(` (eV/atom)`).width
785
- ctx.font = `${sub_fs}px Arial`
786
- const form_width = ctx.measureText(`form`).width
787
- const offset = -(e_width + form_width + suffix_width) / 2
788
- // Draw subscript while sub-font is still active
789
- ctx.fillText(`form`, offset + e_width, fs * 0.3)
790
- ctx.font = `bold ${fs}px Arial`
791
- ctx.fillText(`E`, offset, 0)
792
- ctx.fillText(` (eV/atom)`, offset + e_width + form_width, 0)
793
- ctx.restore()
794
- }
795
-
796
- function draw_convex_hull_faces(): void {
797
- if (!ctx || !show_hull_faces || hull_faces.length === 0) return
798
-
799
- // Lazy computation for uniform mode: normalize alpha by formation energy
800
- let norm_alpha: ((z: number) => number) | null = null
801
- if (hull_face_color_mode === `uniform`) {
802
- const formation_energies = plot_entries.map((e) => e.e_form_per_atom ?? 0)
803
- const min_fe = Math.min(0, ...formation_energies)
804
- norm_alpha = (z: number) => {
805
- const t = Math.max(0, Math.min(1, (0 - z) / Math.max(1e-6, 0 - min_fe)))
806
- return t * hull_face_opacity
807
- }
808
- }
809
-
810
- // Lazy computation for formation_energy mode
811
- let energy_face_scale: ((val: number) => string) | null = null
812
- let min_z = 0
813
- if (hull_face_color_mode === `formation_energy`) {
814
- const all_z = hull_faces.flatMap((tri) => tri.vertices.map((v) => v.z))
815
- min_z = Math.min(...all_z)
816
- energy_face_scale = helpers.get_energy_color_scale(
817
- `energy`,
818
- color_scale,
819
- all_z.map((z) => ({ e_above_hull: z - min_z })), // Normalize to 0-based
820
- )
821
- }
822
-
823
- // Helper to get face color based on mode
824
- const get_face_color = (
825
- tri: typeof hull_faces[0],
826
- tri_idx: number,
827
- ): string => {
828
- if (hull_face_color_mode === `uniform`) {
829
- return hull_face_color
830
- }
831
- if (hull_face_color_mode === `formation_energy`) {
832
- const avg_z = (tri.vertices[0].z + tri.vertices[1].z + tri.vertices[2].z) / 3
833
- return energy_face_scale?.(avg_z - min_z) ?? hull_face_color
834
- }
835
- if (hull_face_color_mode === `dominant_element`) {
836
- // Find element vertex closest to face centroid in 2D ternary space
837
- const { x: cx, y: cy } = tri.centroid
838
- const dists = TRIANGLE_VERTICES.map(([tx, ty]) =>
839
- Math.hypot(cx - tx, cy - ty)
840
- )
841
- const el = elements[dists.indexOf(Math.min(...dists))]
842
- return element_colors[el] ?? `#888888`
843
- }
844
- if (hull_face_color_mode === `facet_index`) {
845
- return PLOT_COLORS[tri_idx % PLOT_COLORS.length]
846
- }
847
- return hull_face_color
848
- }
849
-
850
- // Sort faces by depth for proper rendering
851
- const faces_with_depth = hull_faces.map((tri, tri_idx) => {
852
- const centroid_proj = project_3d_point(
853
- tri.centroid.x,
854
- tri.centroid.y,
855
- tri.centroid.z,
856
- )
857
- return { tri, tri_idx, depth: centroid_proj.depth }
858
- })
859
-
860
- faces_with_depth.sort((a, b) => a.depth - b.depth) // Back to front
861
-
862
- // Draw each face (lower hull only)
863
- for (const { tri, tri_idx } of faces_with_depth) {
864
- const [p1, p2, p3] = tri.vertices
865
-
866
- const proj1 = project_3d_point(p1.x, p1.y, p1.z)
867
- const proj2 = project_3d_point(p2.x, p2.y, p2.z)
868
- const proj3 = project_3d_point(p3.x, p3.y, p3.z)
869
-
870
- const face_color = get_face_color(tri, tri_idx)
871
-
872
- // For uniform mode, use gradient with variable opacity
873
- // For other modes, use fixed opacity
874
- if (hull_face_color_mode === `uniform`) {
875
- // Build per-face linear gradient in screen space matching linear variation of formation energy
876
- const a1 = norm_alpha?.(p1.z) ?? 0
877
- const a2 = norm_alpha?.(p2.z) ?? 0
878
- const a3 = norm_alpha?.(p3.z) ?? 0
879
-
880
- // Solve a*x + b*y + c = alpha at the three projected vertices
881
- const x1 = proj1.x, y1 = proj1.y
882
- const x2 = proj2.x, y2 = proj2.y
883
- const x3 = proj3.x, y3 = proj3.y
884
- const det = x1 * (y2 - y3) + x2 * (y3 - y1) + x3 * (y1 - y2)
885
- let coef_a = 0, coef_b = 0, coef_c = (a1 + a2 + a3) / 3
886
- if (Math.abs(det) > 1e-9) {
887
- coef_a = (a1 * (y2 - y3) + a2 * (y3 - y1) + a3 * (y1 - y2)) / det
888
- coef_b = (a1 * (x3 - x2) + a2 * (x1 - x3) + a3 * (x2 - x1)) / det
889
- coef_c = (a1 * (x2 * y3 - x3 * y2) + a2 * (x3 * y1 - x1 * y3) +
890
- a3 * (x1 * y2 - x2 * y1)) /
891
- det
892
- }
893
-
894
- // Helper to draw filled+stroked triangle
895
- const draw_tri = (fill: string | CanvasGradient, stroke_alpha: number) => {
896
- if (!ctx) return
897
- ctx.save()
898
- ctx.beginPath()
899
- ctx.moveTo(proj1.x, proj1.y)
900
- ctx.lineTo(proj2.x, proj2.y)
901
- ctx.lineTo(proj3.x, proj3.y)
902
- ctx.closePath()
903
- ctx.fillStyle = fill
904
- ctx.fill()
905
- ctx.strokeStyle = add_alpha(face_color, Math.min(0.6, stroke_alpha))
906
- ctx.lineWidth = 1
907
- ctx.stroke()
908
- ctx.restore()
909
- }
910
-
911
- // Gradient direction is the screen-space gradient of alpha
912
- const mag = Math.hypot(coef_a, coef_b)
913
- if (mag < 1e-9) {
914
- // Fallback: uniform fill if nearly flat
915
- const avg_alpha = (a1 + a2 + a3) / 3
916
- draw_tri(add_alpha(face_color, avg_alpha), avg_alpha * 3)
917
- } else {
918
- const vx = coef_a / mag
919
- const vy = coef_b / mag
920
- const cx = (x1 + x2 + x3) / 3
921
- const cy = (y1 + y2 + y3) / 3
922
- const alpha_c = coef_a * cx + coef_b * cy + coef_c
923
- const alpha_min = Math.min(a1, a2, a3)
924
- const alpha_max = Math.max(a1, a2, a3)
925
- const s_min = (alpha_min - alpha_c) / mag
926
- const s_max = (alpha_max - alpha_c) / mag
927
-
928
- const grad = ctx.createLinearGradient(
929
- cx + vx * s_min,
930
- cy + vy * s_min,
931
- cx + vx * s_max,
932
- cy + vy * s_max,
933
- )
934
- grad.addColorStop(0, add_alpha(face_color, alpha_min))
935
- grad.addColorStop(1, add_alpha(face_color, alpha_max))
936
- draw_tri(grad, alpha_max * 3)
937
- }
938
- } else {
939
- // Non-uniform modes: solid color with fixed opacity
940
- ctx.save()
941
- ctx.beginPath()
942
- ctx.moveTo(proj1.x, proj1.y)
943
- ctx.lineTo(proj2.x, proj2.y)
944
- ctx.lineTo(proj3.x, proj3.y)
945
- ctx.closePath()
946
- ctx.fillStyle = add_alpha(face_color, hull_face_opacity)
947
- ctx.fill()
948
- ctx.strokeStyle = add_alpha(face_color, Math.min(0.6, hull_face_opacity * 3))
949
- ctx.lineWidth = 1
950
- ctx.stroke()
951
- ctx.restore()
952
- }
953
- }
954
- }
955
-
956
- // Formation energy color bar helpers
957
- const e_form_range = $derived.by((): [number, number] => {
958
- const energies = plot_entries.map((e) => e.e_form_per_atom ?? 0)
959
- const min_fe = energies.length ? Math.min(0, ...energies) : -1
960
- return [min_fe, 0]
961
- })
962
-
963
- const e_form_color_scale_fn = $derived.by(() => {
964
- const [min_fe, max_fe] = e_form_range
965
- const denom = Math.max(1e-6, max_fe - min_fe)
966
- return (value: number) => {
967
- // alpha 0 at 0 eV, goes to hull_face_opacity at most negative energy
968
- const t = Math.max(0, Math.min(1, (value - min_fe) / denom))
969
- const alpha = (1 - t) * hull_face_opacity
970
- return add_alpha(hull_face_color, alpha)
971
- }
972
- })
973
-
974
- function draw_data_points(): void {
975
- if (!ctx || sorted_points_cache.length === 0) return
976
-
977
- for (const { entry, projected } of sorted_points_cache) {
978
- const is_stable = entry.is_stable || entry.e_above_hull === 0
979
- const is_entry_highlighted = is_highlighted(entry)
980
- const color = get_point_color(entry)
981
- const size = (entry.size || (is_stable ? 6 : 4)) * canvas_dims.scale
982
- const marker = entry.marker || `circle`
983
-
984
- // Shadow
985
- const shadow_offset = Math.abs(entry.z) * 0.1 * canvas_dims.scale
986
- ctx.fillStyle = `rgba(0, 0, 0, 0.2)`
987
- const shadow_path = helpers.create_marker_path(size * 0.8, marker)
988
- ctx.save()
989
- ctx.translate(projected.x + shadow_offset, projected.y + shadow_offset)
990
- ctx.fill(shadow_path)
991
- ctx.restore()
992
-
993
- // Highlights
994
- if (selected_entry && entry.entry_id === selected_entry.entry_id) {
995
- helpers.draw_selection_highlight(
996
- ctx,
997
- projected,
998
- size,
999
- canvas_dims.scale,
1000
- pulse_time,
1001
- pulse_opacity,
1002
- )
1003
- }
1004
- if (is_entry_highlighted) {
1005
- helpers.draw_highlight_effect(
1006
- ctx,
1007
- projected,
1008
- size,
1009
- canvas_dims.scale,
1010
- pulse_time,
1011
- merged_highlight_style,
1012
- )
1013
- }
1014
-
1015
- // Main point with marker symbol
1016
- ctx.fillStyle =
1017
- is_entry_highlighted && merged_highlight_style.effect === `color`
1018
- ? merged_highlight_style.color
1019
- : color
1020
- ctx.strokeStyle = is_stable ? `#ffffff` : `#000000`
1021
- ctx.lineWidth = 0.5 * canvas_dims.scale
1022
- const marker_path = helpers.create_marker_path(size, marker)
1023
- ctx.save()
1024
- ctx.translate(projected.x, projected.y)
1025
- ctx.fill(marker_path)
1026
- ctx.stroke(marker_path)
1027
- ctx.restore()
1028
- }
1029
- }
1030
-
1031
- const hull_label_font_size = 12
1032
- const hull_label_subscript_font_size = 11
1033
- const hull_label_font = `${hull_label_font_size}px Arial`
1034
- const hull_label_subscript_font = `${hull_label_subscript_font_size}px Arial`
1035
-
1036
- function label_priority_energy(entry: ConvexHullEntry): number {
1037
- for (const value of [
1038
- entry.e_form_per_atom,
1039
- entry.z,
1040
- entry.energy_per_atom,
1041
- entry.energy,
1042
- entry.e_above_hull,
1043
- ]) {
1044
- if (typeof value === `number` && Number.isFinite(value)) return value
1045
- }
1046
- return Number.POSITIVE_INFINITY
1047
- }
1048
-
1049
- function get_label_placements(
1050
- projected: { x: number; y: number },
1051
- point_size: number,
1052
- text_width: number,
1053
- text_height: number,
1054
- ): LabelPlacement[] {
1055
- const padding = Math.max(1, 2 * canvas_dims.scale)
1056
- const gap = point_size + 4 * canvas_dims.scale
1057
- const side_gap = point_size + 5 * canvas_dims.scale
1058
- const placements = [
1059
- { x: projected.x, y: projected.y + gap },
1060
- { x: projected.x, y: projected.y - gap - text_height },
1061
- { x: projected.x + side_gap + text_width / 2, y: projected.y - text_height / 2 },
1062
- { x: projected.x - side_gap - text_width / 2, y: projected.y - text_height / 2 },
1063
- { x: projected.x + side_gap + text_width / 2, y: projected.y + gap },
1064
- { x: projected.x - side_gap - text_width / 2, y: projected.y + gap },
1065
- { x: projected.x + side_gap + text_width / 2, y: projected.y - gap - text_height },
1066
- { x: projected.x - side_gap - text_width / 2, y: projected.y - gap - text_height },
1067
- ]
1068
-
1069
- return placements.map((placement) => ({
1070
- ...placement,
1071
- rect: pad_rect(
1072
- centered_rect(placement.x, placement.y, text_width, text_height),
1073
- padding,
1074
- ),
1075
- }))
1076
- }
1077
-
1078
- function measure_formula_segments(
1079
- context: CanvasRenderingContext2D,
1080
- segments: FormulaLabelSegment[],
1081
- ): number {
1082
- context.save()
1083
- const width = segments.reduce((sum, segment) => {
1084
- context.font = segment.subscript ? hull_label_subscript_font : hull_label_font
1085
- return sum + context.measureText(segment.text).width
1086
- }, 0)
1087
- context.restore()
1088
- return width
1089
- }
1090
-
1091
- function draw_formula_segments(
1092
- context: CanvasRenderingContext2D,
1093
- segments: FormulaLabelSegment[],
1094
- center_x: number,
1095
- top_y: number,
1096
- text_width: number,
1097
- ): void {
1098
- const subscript_offset = hull_label_font_size * 0.28
1099
- let text_x = center_x - text_width / 2
1100
-
1101
- context.save()
1102
- context.textAlign = `left`
1103
- context.textBaseline = `top`
1104
- for (const segment of segments) {
1105
- context.font = segment.subscript ? hull_label_subscript_font : hull_label_font
1106
- context.fillText(
1107
- segment.text,
1108
- text_x,
1109
- top_y + (segment.subscript ? subscript_offset : 0),
1110
- )
1111
- text_x += context.measureText(segment.text).width
1112
- }
1113
- context.restore()
1114
- }
1115
-
1116
- function draw_hull_labels(): void {
1117
- if (!ctx || !merged_config.show_labels) return
1118
-
1119
- ctx.fillStyle = text_color
1120
- ctx.font = hull_label_font
1121
- ctx.textAlign = `center`
1122
- ctx.textBaseline = `top`
1123
- const label_height = hull_label_font_size + 2
1124
-
1125
- const label_entries = helpers.get_composition_label_entries(
1126
- plot_entries.filter((entry) => {
1127
- if (!entry.visible || entry.is_element) return false
1128
- const is_stable_point = entry.is_stable || (entry.e_above_hull ?? 0) <= 1e-6
1129
- return (is_stable_point && show_stable_labels) ||
1130
- (!is_stable_point && show_unstable_labels &&
1131
- (entry.e_above_hull ?? 0) <= max_hull_dist_show_labels)
1132
- }),
1133
- )
1134
- .sort((entry_1, entry_2) => {
1135
- const energy_diff = label_priority_energy(entry_1) -
1136
- label_priority_energy(entry_2)
1137
- if (energy_diff !== 0) return energy_diff
1138
- return (entry_1.e_above_hull ?? 0) - (entry_2.e_above_hull ?? 0)
1139
- })
1140
-
1141
- const occupied_rects: Rect[] = []
1142
- const canvas_rect: Rect = {
1143
- x: 0,
1144
- y: 0,
1145
- width: canvas_dims.width,
1146
- height: canvas_dims.height,
1147
- }
1148
- for (const entry of label_entries) {
1149
- const projected = project_3d_point(entry.x, entry.y, entry.z)
1150
- const formula_segments = get_formula_label_segments(
1151
- helpers.get_entry_label(entry, elements),
1152
- )
1153
- const is_stable_point = entry.is_stable || entry.e_above_hull === 0
1154
- const point_size = (entry.size || (is_stable_point ? 6 : 4)) * canvas_dims.scale
1155
- const text_width = measure_formula_segments(ctx, formula_segments)
1156
- const placements = get_label_placements(
1157
- projected,
1158
- point_size,
1159
- text_width,
1160
- label_height,
1161
- )
1162
- const placement = placements.find((candidate) =>
1163
- rect_within_rect(candidate.rect, canvas_rect) &&
1164
- !occupied_rects.some((occupied_rect) =>
1165
- rects_overlap(candidate.rect, occupied_rect)
1166
- )
1167
- )
1168
- if (!placement) continue
1169
-
1170
- occupied_rects.push(placement.rect)
1171
- draw_formula_segments(ctx, formula_segments, placement.x, placement.y, text_width)
1172
- }
1173
- }
1174
-
1175
- function render_frame(): void {
1176
- if (!ctx || !canvas) return
1177
-
1178
- // Use CSS dimensions for rendering
1179
- const display_width = canvas.clientWidth || 600
1180
- const display_height = canvas.clientHeight || 600
1181
-
1182
- // Clear canvas
1183
- ctx.clearRect(0, 0, display_width, display_height)
1184
-
1185
- // Set background - use transparent to inherit from container
1186
- ctx.fillStyle = `transparent`
1187
- ctx.fillRect(0, 0, display_width, display_height)
1188
-
1189
- if (elements.length !== 3) {
1190
- if (elements.length > 0) {
1191
- ctx.fillStyle = text_color
1192
- ctx.font = `16px Arial`
1193
- ctx.textAlign = `center`
1194
- ctx.textBaseline = `middle`
1195
- ctx.fillText(
1196
- `Ternary convex hull requires exactly 3 elements (got ${elements.length})`,
1197
- display_width / 2,
1198
- display_height / 2,
1199
- )
1200
- }
1201
- return
1202
- }
1203
-
1204
- draw_structure_outline()
1205
- draw_convex_hull_faces() // behind points
1206
- draw_z_axis_ticks() // after faces for visibility at high opacity
1207
- draw_data_points()
1208
- draw_hull_labels()
1209
- draw_element_labels()
1210
- }
1211
-
1212
- function handle_mouse_down(event: MouseEvent) {
1213
- is_dragging = true
1214
- drag_started = false
1215
- hover_data = null
1216
- on_point_hover?.(null)
1217
- last_mouse = { x: event.clientX, y: event.clientY }
1218
- }
1219
-
1220
- const handle_mouse_move = (event: MouseEvent) => {
1221
- if (!is_dragging) return
1222
- const [dx, dy] = [event.clientX - last_mouse.x, event.clientY - last_mouse.y]
1223
-
1224
- // Mark as drag if any movement occurred
1225
- if (dx !== 0 || dy !== 0) drag_started = true
1226
-
1227
- // With Cmd/Ctrl held: pan the view instead of rotating
1228
- if (event.metaKey || event.ctrlKey) {
1229
- camera.center_x += dx
1230
- camera.center_y += dy
1231
- } else {
1232
- // Horizontal drag -> azimuth rotation around z-axis
1233
- camera.azimuth += dx * 0.3 // Positive dx (drag right) rotates clockwise
1234
-
1235
- // Vertical drag -> elevation angle (full range)
1236
- camera.elevation -= dy * 0.3 // Positive dy (drag down) tilts view down
1237
- }
1238
-
1239
- last_mouse = { x: event.clientX, y: event.clientY }
1240
- }
1241
-
1242
- const handle_wheel = (event: WheelEvent) => {
1243
- event.preventDefault()
1244
- camera.zoom = Math.max(
1245
- 0.5,
1246
- Math.min(10, camera.zoom * (event.deltaY > 0 ? 0.98 : 1.02)),
1247
- )
1248
- }
1249
-
1250
- const handle_hover = (event: MouseEvent) => {
1251
- if (is_dragging) return
1252
- const entry = find_entry_at_mouse(event)
1253
- hover_data = entry
1254
- ? { entry, position: { x: event.clientX, y: event.clientY } }
1255
- : null
1256
- on_point_hover?.(hover_data)
1257
- }
1258
-
1259
- const find_entry_at_mouse = (event: MouseEvent): ConvexHullEntry | null =>
1260
- helpers.find_hull_entry_at_mouse(
1261
- canvas,
1262
- event,
1263
- plot_entries,
1264
- (x: number, y: number, z: number) => {
1265
- const pt = project_3d_point(x, y, z)
1266
- return { x: pt.x, y: pt.y }
1267
- },
1268
- )
1269
-
1270
- const handle_click = (event: MouseEvent) => {
1271
- event.stopPropagation()
1272
- // Check if this was a drag operation (any mouse movement during drag)
1273
- const was_drag = drag_started
1274
- drag_started = false // Reset for next interaction
1275
- if (was_drag) return // Don't trigger click if this was a drag
1276
-
1277
- const entry = find_entry_at_mouse(event)
1278
- if (!entry) {
1279
- if (modal_open) close_structure_popup()
1280
- return
1281
- }
1282
-
1283
- on_point_click?.(entry)
1284
-
1285
- if (enable_click_selection) {
1286
- selected_entry = entry
1287
- if (enable_structure_preview) {
1288
- const structure = extract_structure_from_entry(entry)
1289
- if (structure) {
1290
- selected_structure = structure
1291
- modal_place_right = helpers.calculate_modal_side(wrapper)
1292
- modal_open = true
1293
- }
1294
- }
1295
- }
1296
- }
1297
-
1298
- function close_structure_popup() {
1299
- modal_open = false
1300
- selected_structure = null
1301
- selected_entry = null
1302
- }
1303
-
1304
- const handle_double_click = (event: MouseEvent) => {
1305
- const entry = find_entry_at_mouse(event)
1306
- if (entry) {
1307
- copy_entry_data(entry, {
1308
- x: event.clientX,
1309
- y: event.clientY,
1310
- })
1311
- }
1312
- }
1313
-
1314
- const render_once = () => {
1315
- if (!frame_id) {
1316
- frame_id = requestAnimationFrame(() => {
1317
- render_frame()
1318
- frame_id = 0
1319
- })
1320
- }
1321
- }
1322
-
1323
- function update_canvas_size() {
1324
- if (!canvas) return
1325
- const dpr = globalThis.devicePixelRatio || 1
1326
- const container = canvas.parentElement
1327
- const rect = container?.getBoundingClientRect()
1328
- const [w, h] = rect ? [rect.width, rect.height] : [400, 400]
1329
-
1330
- // Only update canvas dimensions if they actually changed
1331
- // (assigning canvas.width/height clears the canvas even if values are the same)
1332
- const new_width = Math.max(0, Math.round(w * dpr))
1333
- const new_height = Math.max(0, Math.round(h * dpr))
1334
- if (!ctx || canvas.width !== new_width || canvas.height !== new_height) {
1335
- canvas.width = new_width
1336
- canvas.height = new_height
1337
- ctx = canvas.getContext(`2d`)
1338
- if (ctx) {
1339
- ctx.setTransform(dpr, 0, 0, dpr, 0, 0)
1340
- ctx.imageSmoothingEnabled = true
1341
- ctx.imageSmoothingQuality = `high`
1342
- }
1343
- }
1344
- canvas_dims = { width: w, height: h, scale: Math.min(w, h) / 600 }
1345
- render_once()
1346
- }
1347
-
1348
- // Reactive dark mode detection for canvas text color
1349
- let dark_mode = $state(is_dark_mode())
1350
- $effect(() => watch_dark_mode((dark) => dark_mode = dark))
1351
- const text_color = $derived(helpers.get_canvas_text_color(dark_mode))
1352
-
1353
- $effect(() => {
1354
- if (!canvas) return
1355
-
1356
- // Initial setup
1357
- update_canvas_size()
1358
-
1359
- // Watch for resize events - only update canvas, don't reset camera
1360
- const resize_observer = new ResizeObserver(update_canvas_size)
1361
-
1362
- const container = canvas.parentElement
1363
- if (container) {
1364
- resize_observer.observe(container)
1365
- }
1366
-
1367
- return () => { // Cleanup on unmount
1368
- if (frame_id) cancelAnimationFrame(frame_id)
1369
- if (pulse_frame_id) cancelAnimationFrame(pulse_frame_id)
1370
- resize_observer.disconnect()
1371
- }
1372
- })
1373
-
1374
- // Fullscreen handling with camera reset
1375
- let was_fullscreen = $state(fullscreen)
1376
- $effect(() => {
1377
- setup_fullscreen_effect(fullscreen, wrapper, (entering_fullscreen) => {
1378
- if (entering_fullscreen !== was_fullscreen) {
1379
- camera.center_x = 0
1380
- camera.center_y = -50
1381
- was_fullscreen = entering_fullscreen
1382
- }
1383
- })
1384
- set_fullscreen_bg(wrapper, fullscreen, `--hull-3d-bg-fullscreen`)
1385
- })
1386
-
1387
- // Performance: Cache canvas dimensions and formation energy range
1388
- let canvas_dims = $state({ width: 600, height: 600, scale: 1 })
1389
- const energy_range = $derived.by(() => {
1390
- const energies = plot_entries.map((e) => e.e_form_per_atom ?? 0)
1391
- const [min, max] = [Math.min(0, ...energies), Math.max(0, ...energies)]
1392
- const z_scale = 0.75 / Math.max(max - min, 0.001)
1393
- return { min, max, center: (min + max) / 2, z_scale }
1394
- })
1395
-
1396
- // Performance: Pre-compute and cache all point projections + depth sorting
1397
- const sorted_points_cache = $derived.by(() => {
1398
- if (!canvas || plot_entries.length === 0) return []
1399
- return plot_entries
1400
- .filter((entry) => entry.visible)
1401
- .map((entry) => ({
1402
- entry,
1403
- projected: project_3d_point(entry.x, entry.y, entry.z),
1404
- }))
1405
- .sort((a, b) => a.projected.depth - b.projected.depth)
1406
- })
1407
-
1408
- let style = $derived(
1409
- `--hull-stable-color:${merged_config.colors?.stable || `#0072B2`};
1410
- --hull-unstable-color:${merged_config.colors?.unstable || `#E69F00`};
1411
- --hull-edge-color:${merged_config.colors?.edge || `var(--text-color, #212121)`};
1412
- --hull-text-color:${
1413
- merged_config.colors?.annotation || `var(--text-color, #212121)`
1414
- }`,
1415
- )
1416
- </script>
1417
-
1418
- <svelte:document
1419
- onfullscreenchange={() => {
1420
- fullscreen = Boolean(document.fullscreenElement)
1421
- }}
1422
- onmousemove={handle_mouse_move}
1423
- onmouseup={() => ([is_dragging, drag_started] = [false, false])}
1424
- />
1425
-
1426
- <div
1427
- {...rest}
1428
- class="convex-hull-3d {rest.class ?? ``}"
1429
- class:dragover={drag_over}
1430
- style={`${style}; ${rest.style ?? ``}`}
1431
- data-has-selection={selected_entry !== null}
1432
- data-has-hover={hover_data !== null}
1433
- data-is-dragging={is_dragging}
1434
- bind:this={wrapper}
1435
- role="application"
1436
- tabindex="-1"
1437
- onkeydown={handle_keydown}
1438
- ondrop={handle_file_drop}
1439
- ondragover={(event) => {
1440
- event.preventDefault()
1441
- drag_over = true
1442
- }}
1443
- ondragleave={(event) => {
1444
- event.preventDefault()
1445
- drag_over = false
1446
- }}
1447
- aria-label="Ternary convex hull visualization"
1448
- >
1449
- {@render children?.({
1450
- stable_entries,
1451
- unstable_entries,
1452
- highlighted_entries,
1453
- selected_entry,
1454
- })}
1455
- <h3 style="position: absolute; left: 1em; top: 1ex; margin: 0; font-weight: 500">
1456
- {@html sanitize_html(merged_controls.title || phase_stats?.chemical_system || ``)}
1457
- </h3>
1458
- <canvas
1459
- bind:this={canvas}
1460
- tabindex="0"
1461
- aria-label={merged_controls.title || phase_stats?.chemical_system || `3D Convex Hull`}
1462
- onmousedown={handle_mouse_down}
1463
- onmousemove={handle_hover}
1464
- onclick={handle_click}
1465
- onkeydown={handle_keydown}
1466
- ondblclick={handle_double_click}
1467
- onwheel={handle_wheel}
1468
- ></canvas>
1469
-
1470
- {#if entries.length === 0}
1471
- <Spinner
1472
- text="Loading data..."
1473
- style="position: absolute; inset: 0; display: flex; align-items: center; justify-content: center"
1474
- />
1475
- {/if}
1476
-
1477
- <!-- Formation Energy Color Bar (bottom-left corner) -->
1478
- {#if color_mode === `energy` && plot_entries.length > 0}
1479
- {@const hull_distances = plot_entries
1480
- .map((e) => e.e_above_hull)
1481
- .filter((v): v is number => typeof v === `number`)}
1482
- {@const min_energy = hull_distances.length > 0 ? Math.min(...hull_distances) : 0}
1483
- {@const max_energy = hull_distances.length > 0 ? Math.max(...hull_distances, 0.1) : 0.1}
1484
- <ColorBar
1485
- title="Energy above hull (eV/atom)"
1486
- range={[min_energy, max_energy]}
1487
- {color_scale}
1488
- wrapper_style="position: absolute; bottom: 16px; left: 1em; width: 200px;"
1489
- bar_style="height: 12px;"
1490
- title_style="margin-bottom: 4px;"
1491
- />
1492
- {/if}
1493
-
1494
- <!-- Formation Energy Faces Color Bar (bottom-right corner) -->
1495
- <!-- Only show for uniform/formation_energy modes where face color relates to E_form -->
1496
- {#if plot_entries.length > 0 && show_hull_faces &&
1497
- (hull_face_color_mode === `uniform` ||
1498
- hull_face_color_mode === `formation_energy`)}
1499
- <ColorBar
1500
- title="Formation energy (eV/atom)"
1501
- color_scale_fn={e_form_color_scale_fn}
1502
- color_scale_domain={e_form_range}
1503
- range={e_form_range}
1504
- wrapper_style="position: absolute; bottom: 16px; right: 1em; width: 200px;"
1505
- bar_style="height: 12px;"
1506
- title_style="margin-bottom: 4px;"
1507
- />
1508
- {/if}
1509
-
1510
- <!-- Control buttons (top-right corner) -->
1511
- {#if controls_config.mode !== `never`}
1512
- <section class="control-buttons {controls_config.class}">
1513
- {#if controls_config.visible(`reset`)}
1514
- <button
1515
- type="button"
1516
- onclick={reset_all}
1517
- title="Reset view and settings"
1518
- class="reset-camera-btn"
1519
- >
1520
- <Icon icon="Reset" />
1521
- </button>
1522
- {/if}
1523
-
1524
- {#if enable_info_pane && phase_stats && controls_config.visible(`info-pane`)}
1525
- <ConvexHullInfoPane
1526
- bind:pane_open={info_pane_open}
1527
- {phase_stats}
1528
- {stable_entries}
1529
- {unstable_entries}
1530
- {max_hull_dist_show_phases}
1531
- {max_hull_dist_show_labels}
1532
- {label_threshold}
1533
- toggle_props={{ class: `info-btn` }}
1534
- />
1535
- {/if}
1536
-
1537
- {#if enable_fullscreen && controls_config.visible(`fullscreen`)}
1538
- <button
1539
- type="button"
1540
- onclick={() => toggle_fullscreen(wrapper)}
1541
- title="{fullscreen ? `Exit` : `Enter`} fullscreen"
1542
- class="fullscreen-btn"
1543
- >
1544
- <Icon icon="{fullscreen ? `Exit` : ``}Fullscreen" />
1545
- </button>
1546
- {/if}
1547
-
1548
- <!-- Legend controls pane -->
1549
- {#if controls_config.visible(`controls`)}
1550
- <ConvexHullControls
1551
- bind:controls_open={legend_pane_open}
1552
- bind:color_mode
1553
- bind:color_scale
1554
- bind:show_stable
1555
- bind:show_unstable
1556
- bind:show_stable_labels
1557
- bind:show_unstable_labels
1558
- bind:max_hull_dist_show_phases
1559
- bind:max_hull_dist_show_labels
1560
- {max_hull_dist_in_data}
1561
- {stable_entries}
1562
- {unstable_entries}
1563
- {camera}
1564
- {merged_controls}
1565
- toggle_props={{ class: `legend-controls-btn` }}
1566
- {show_hull_faces}
1567
- on_hull_faces_change={(value) => show_hull_faces = value}
1568
- {hull_face_color}
1569
- on_hull_face_color_change={(value) => hull_face_color = value}
1570
- {hull_face_opacity}
1571
- on_hull_face_opacity_change={(value) => hull_face_opacity = value}
1572
- {hull_face_color_mode}
1573
- on_hull_face_color_mode_change={(value) => hull_face_color_mode = value}
1574
- bind:energy_source_mode
1575
- {has_precomputed_e_form}
1576
- {can_compute_e_form}
1577
- {has_precomputed_hull}
1578
- {can_compute_hull}
1579
- />
1580
- {/if}
1581
- </section>
1582
- {/if}
1583
-
1584
- <!-- Orientation gizmo (configurable placement, default top-right) -->
1585
- {#if gizmo && typeof WebGLRenderingContext !== `undefined`}
1586
- <div class="gizmo-wrapper {controls_config.class}" data-placement={gizmo_placement}>
1587
- <Canvas
1588
- createRenderer={(cvs: HTMLCanvasElement) =>
1589
- new WebGLRenderer({ canvas: cvs, alpha: true, antialias: true })}
1590
- >
1591
- <T.PerspectiveCamera
1592
- makeDefault
1593
- bind:ref={gizmo_cam_ref}
1594
- position={gizmo_cam_state.position}
1595
- up={gizmo_cam_state.up}
1596
- fov={50}
1597
- >
1598
- <extras.OrbitControls
1599
- bind:ref={gizmo_orbit_ref}
1600
- enableRotate={false}
1601
- enableZoom={false}
1602
- enablePan={false}
1603
- >
1604
- <extras.Gizmo
1605
- {...gizmo_props}
1606
- onstart={() => (gizmo_active = true)}
1607
- onchange={sync_gizmo_to_camera}
1608
- onend={() => {
1609
- sync_gizmo_to_camera()
1610
- gizmo_active = false
1611
- }}
1612
- />
1613
- </extras.OrbitControls>
1614
- </T.PerspectiveCamera>
1615
- </Canvas>
1616
- </div>
1617
- {/if}
1618
-
1619
- {#if (has_temp_data && temperature !== undefined) ||
1620
- (gas_analysis.has_gas_dependent_elements && merged_gas_config)}
1621
- <div class="right-controls">
1622
- {#if has_temp_data && temperature !== undefined}
1623
- <TemperatureSlider {available_temperatures} bind:temperature />
1624
- {/if}
1625
- {#if gas_analysis.has_gas_dependent_elements && merged_gas_config}
1626
- <GasPressureControls
1627
- config={merged_gas_config}
1628
- bind:pressures={gas_pressures}
1629
- temperature={temperature ?? 300}
1630
- />
1631
- {/if}
1632
- </div>
1633
- {/if}
1634
-
1635
- <!-- Hover tooltip -->
1636
- {#if hover_data}
1637
- {@const { entry, position } = hover_data}
1638
- {@const entry_highlight = is_highlighted(entry) ? merged_highlight_style : undefined}
1639
- {@const tooltip_style =
1640
- `z-index: ${CONVEX_HULL_STYLE.z_index.tooltip}; backdrop-filter: blur(4px);
1641
- box-shadow: 0 4px 12px rgba(0, 0, 0, 0.3);`}
1642
- <PlotTooltip
1643
- x={position.x}
1644
- y={position.y}
1645
- offset={{ x: 10, y: -10 }}
1646
- bg_color={get_point_color(entry)}
1647
- fixed
1648
- style={tooltip_style}
1649
- >
1650
- <ConvexHullTooltip
1651
- {entry}
1652
- {polymorph_stats_map}
1653
- highlight_style={entry_highlight}
1654
- {tooltip}
1655
- />
1656
- </PlotTooltip>
1657
- {/if}
1658
-
1659
- <ClickFeedback bind:visible={copy_feedback.visible} position={copy_feedback.position} />
1660
- <DragOverlay visible={drag_over} />
1661
-
1662
- {#if modal_open && selected_structure}
1663
- <StructurePopup
1664
- structure={selected_structure}
1665
- place_right={modal_place_right}
1666
- stats={{
1667
- id: selected_entry?.entry_id,
1668
- e_above_hull: selected_entry?.e_above_hull,
1669
- e_form: selected_entry?.e_form_per_atom,
1670
- }}
1671
- onclose={close_structure_popup}
1672
- />
1673
- {/if}
1674
- </div>
1675
-
1676
- <style>
1677
- .convex-hull-3d {
1678
- position: relative;
1679
- container-type: size; /* enable cqh/cqw for responsive sizing */
1680
- width: 100%;
1681
- height: var(--hull-height, 500px);
1682
- background: var(--hull-3d-bg, var(--hull-bg));
1683
- border-radius: var(--hull-border-radius, var(--border-radius, 3pt));
1684
- }
1685
- .convex-hull-3d:fullscreen {
1686
- border-radius: 0;
1687
- background: var(--hull-3d-bg-fullscreen, var(--hull-3d-bg, var(--hull-bg)));
1688
- overflow: hidden;
1689
- }
1690
- .convex-hull-3d.dragover {
1691
- border: 2px dashed var(--accent-color, #1976d2);
1692
- }
1693
- canvas {
1694
- width: 100%;
1695
- height: 100%;
1696
- cursor: grab;
1697
- }
1698
- canvas:active {
1699
- cursor: grabbing;
1700
- }
1701
- .right-controls {
1702
- position: absolute;
1703
- top: calc(1ex + 50px);
1704
- right: 1ex;
1705
- z-index: 2;
1706
- pointer-events: auto;
1707
- display: flex;
1708
- flex-direction: column;
1709
- align-items: flex-end;
1710
- gap: 6px;
1711
- }
1712
- .right-controls :global(.temperature-slider),
1713
- .right-controls :global(.pressure-controls) {
1714
- position: static;
1715
- }
1716
- /* align both vertical range inputs at the same x position */
1717
- .right-controls :global(.slider-wrapper) {
1718
- justify-content: flex-end;
1719
- }
1720
- .gizmo-wrapper {
1721
- position: absolute;
1722
- width: clamp(80px, 18cqmin, 110px);
1723
- height: clamp(80px, 18cqmin, 110px);
1724
- pointer-events: auto;
1725
- isolation: isolate; /* contain z-index: 1000 from three-viewport-gizmo overlay */
1726
- transition: opacity 0.2s ease-in-out;
1727
- }
1728
- .gizmo-wrapper[data-placement='top-right'] {
1729
- top: 1.8em;
1730
- right: 1ex;
1731
- }
1732
- .gizmo-wrapper[data-placement='top-left'] {
1733
- top: 1.8em;
1734
- left: 1ex;
1735
- }
1736
- .gizmo-wrapper[data-placement='bottom-right'] {
1737
- bottom: 2.5em;
1738
- right: 1ex;
1739
- }
1740
- .gizmo-wrapper[data-placement='bottom-left'] {
1741
- bottom: 2.5em;
1742
- left: 1ex;
1743
- }
1744
- .gizmo-wrapper.hover-visible {
1745
- opacity: 0;
1746
- pointer-events: none;
1747
- }
1748
- .convex-hull-3d:hover .gizmo-wrapper.hover-visible,
1749
- .convex-hull-3d:focus-within .gizmo-wrapper.hover-visible {
1750
- opacity: 1;
1751
- pointer-events: auto;
1752
- }
1753
- .control-buttons {
1754
- position: absolute;
1755
- top: 1ex;
1756
- right: 1ex;
1757
- display: flex;
1758
- gap: 8px;
1759
- transition: opacity 0.2s ease-in-out;
1760
- }
1761
- .control-buttons.hover-visible {
1762
- opacity: 0;
1763
- pointer-events: none;
1764
- }
1765
- .convex-hull-3d:hover .control-buttons.hover-visible,
1766
- .convex-hull-3d:focus-within .control-buttons.hover-visible {
1767
- opacity: 1;
1768
- pointer-events: auto;
1769
- }
1770
- .control-buttons.always-visible {
1771
- opacity: 1;
1772
- pointer-events: auto;
1773
- }
1774
- .control-buttons :global(button) {
1775
- background: transparent;
1776
- border: none;
1777
- padding: 4px;
1778
- cursor: pointer;
1779
- border-radius: 3px;
1780
- color: var(--text-color, currentColor);
1781
- transition: background-color 0.2s;
1782
- display: flex;
1783
- font-size: clamp(0.85em, 2cqmin, 1.3em);
1784
- }
1785
- .control-buttons :global(button):hover {
1786
- background-color: color-mix(in srgb, currentColor 8%, transparent);
1787
- }
1788
- </style>