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