matterviz 0.3.6 → 0.3.7

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 (863) hide show
  1. package/dist/EmptyState.svelte.d.ts +9 -0
  2. package/dist/FilePicker.svelte +360 -0
  3. package/dist/FilePicker.svelte.d.ts +17 -0
  4. package/dist/Icon.svelte.d.ts +13 -0
  5. package/dist/MillerIndexInput.svelte +66 -0
  6. package/dist/MillerIndexInput.svelte.d.ts +7 -0
  7. package/dist/api/mp.d.ts +6 -0
  8. package/dist/api/mp.js +22 -0
  9. package/dist/api/optimade.d.ts +45 -0
  10. package/dist/api/optimade.js +135 -0
  11. package/dist/brillouin/BrillouinZone.svelte +549 -0
  12. package/dist/brillouin/BrillouinZone.svelte.d.ts +83 -0
  13. package/dist/brillouin/BrillouinZoneControls.svelte +144 -0
  14. package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +17 -0
  15. package/dist/brillouin/BrillouinZoneExportPane.svelte +146 -0
  16. package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +15 -0
  17. package/dist/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +13 -0
  19. package/dist/brillouin/BrillouinZoneScene.svelte +476 -0
  20. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +48 -0
  21. package/dist/brillouin/BrillouinZoneTooltip.svelte +92 -0
  22. package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +8 -0
  23. package/dist/brillouin/compute.d.ts +17 -0
  24. package/dist/brillouin/compute.js +426 -0
  25. package/dist/brillouin/index.d.ts +8 -0
  26. package/dist/brillouin/index.js +7 -0
  27. package/dist/brillouin/types.d.ts +43 -0
  28. package/dist/brillouin/types.js +1 -0
  29. package/dist/chempot-diagram/ChemPotDiagram.svelte +327 -0
  30. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
  31. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  32. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
  33. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  34. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
  35. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
  36. package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
  37. package/dist/chempot-diagram/async-compute.svelte.js +78 -0
  38. package/dist/chempot-diagram/chempot-worker.d.ts +1 -0
  39. package/dist/chempot-diagram/chempot-worker.js +11 -0
  40. package/dist/chempot-diagram/color.d.ts +10 -0
  41. package/dist/chempot-diagram/color.js +32 -0
  42. package/dist/chempot-diagram/compute.d.ts +48 -0
  43. package/dist/chempot-diagram/compute.js +806 -0
  44. package/dist/chempot-diagram/index.d.ts +6 -0
  45. package/dist/chempot-diagram/index.js +6 -0
  46. package/dist/chempot-diagram/pointer.d.ts +16 -0
  47. package/dist/chempot-diagram/pointer.js +40 -0
  48. package/dist/chempot-diagram/temperature.d.ts +15 -0
  49. package/dist/chempot-diagram/temperature.js +34 -0
  50. package/dist/chempot-diagram/types.d.ts +81 -0
  51. package/dist/chempot-diagram/types.js +28 -0
  52. package/dist/colors/index.d.ts +47 -0
  53. package/dist/colors/index.js +203 -0
  54. package/dist/composition/BarChart.svelte +297 -0
  55. package/dist/composition/BarChart.svelte.d.ts +39 -0
  56. package/dist/composition/BubbleChart.svelte +218 -0
  57. package/dist/composition/BubbleChart.svelte.d.ts +28 -0
  58. package/dist/composition/Composition.svelte +165 -0
  59. package/dist/composition/Composition.svelte.d.ts +15 -0
  60. package/dist/composition/Formula.svelte +268 -0
  61. package/dist/composition/Formula.svelte.d.ts +19 -0
  62. package/dist/composition/FormulaFilter.svelte +1257 -0
  63. package/dist/composition/FormulaFilter.svelte.d.ts +51 -0
  64. package/dist/composition/PieChart.svelte +323 -0
  65. package/dist/composition/PieChart.svelte.d.ts +37 -0
  66. package/dist/composition/format.d.ts +15 -0
  67. package/dist/composition/format.js +109 -0
  68. package/dist/composition/index.d.ts +20 -0
  69. package/dist/composition/index.js +14 -0
  70. package/dist/composition/parse.d.ts +56 -0
  71. package/dist/composition/parse.js +474 -0
  72. package/dist/constants.d.ts +29 -0
  73. package/dist/constants.js +99 -0
  74. package/dist/controls.d.ts +14 -0
  75. package/dist/controls.js +30 -0
  76. package/dist/convex-hull/ConvexHull.svelte +157 -0
  77. package/dist/convex-hull/ConvexHull.svelte.d.ts +13 -0
  78. package/dist/convex-hull/ConvexHull2D.svelte +825 -0
  79. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +11 -0
  80. package/dist/convex-hull/ConvexHull3D.svelte +1801 -0
  81. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +8 -0
  82. package/dist/convex-hull/ConvexHull4D.svelte +1398 -0
  83. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +8 -0
  84. package/dist/convex-hull/ConvexHullControls.svelte +535 -0
  85. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +48 -0
  86. package/dist/convex-hull/ConvexHullInfoPane.svelte +125 -0
  87. package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +20 -0
  88. package/dist/convex-hull/ConvexHullStats.svelte +929 -0
  89. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +17 -0
  90. package/dist/convex-hull/ConvexHullTooltip.svelte +131 -0
  91. package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +33 -0
  92. package/dist/convex-hull/GasPressureControls.svelte +247 -0
  93. package/dist/convex-hull/GasPressureControls.svelte.d.ts +11 -0
  94. package/dist/convex-hull/StructurePopup.svelte +151 -0
  95. package/dist/convex-hull/StructurePopup.svelte.d.ts +18 -0
  96. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +8 -0
  97. package/dist/convex-hull/barycentric-coords.d.ts +18 -0
  98. package/dist/convex-hull/barycentric-coords.js +182 -0
  99. package/dist/convex-hull/demo-temperature.d.ts +6 -0
  100. package/dist/convex-hull/demo-temperature.js +40 -0
  101. package/dist/convex-hull/gas-thermodynamics.d.ts +16 -0
  102. package/dist/convex-hull/gas-thermodynamics.js +314 -0
  103. package/dist/convex-hull/helpers.d.ts +114 -0
  104. package/dist/convex-hull/helpers.js +710 -0
  105. package/dist/convex-hull/index.d.ts +119 -0
  106. package/dist/convex-hull/index.js +58 -0
  107. package/dist/convex-hull/thermodynamics.d.ts +67 -0
  108. package/dist/convex-hull/thermodynamics.js +1752 -0
  109. package/dist/convex-hull/types.d.ts +162 -0
  110. package/dist/convex-hull/types.js +36 -0
  111. package/dist/coordination/CoordinationBarPlot.svelte +311 -0
  112. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +30 -0
  113. package/dist/coordination/calc-coordination.d.ts +15 -0
  114. package/dist/coordination/calc-coordination.js +63 -0
  115. package/dist/coordination/index.d.ts +8 -0
  116. package/dist/coordination/index.js +7 -0
  117. package/dist/effects.svelte.d.ts +12 -0
  118. package/dist/effects.svelte.js +37 -0
  119. package/dist/element/BohrAtom.svelte.d.ts +20 -0
  120. package/dist/element/ElementHeading.svelte +26 -0
  121. package/dist/element/ElementHeading.svelte.d.ts +8 -0
  122. package/dist/element/ElementPhoto.svelte +57 -0
  123. package/dist/element/ElementPhoto.svelte.d.ts +9 -0
  124. package/dist/element/ElementStats.svelte +80 -0
  125. package/dist/element/ElementStats.svelte.d.ts +8 -0
  126. package/dist/element/ElementTile.svelte +484 -0
  127. package/dist/element/ElementTile.svelte.d.ts +29 -0
  128. package/dist/element/Nucleus.svelte.d.ts +17 -0
  129. package/dist/element/data.d.ts +2 -0
  130. package/dist/element/data.js +2 -0
  131. package/dist/element/index.d.ts +8 -0
  132. package/dist/element/index.js +7 -0
  133. package/dist/element/types.d.ts +57 -0
  134. package/dist/element/types.js +1 -0
  135. package/dist/feedback/ClickFeedback.svelte +58 -0
  136. package/dist/feedback/ClickFeedback.svelte.d.ts +12 -0
  137. package/dist/feedback/DragOverlay.svelte +42 -0
  138. package/dist/feedback/DragOverlay.svelte.d.ts +7 -0
  139. package/dist/feedback/Spinner.svelte.d.ts +7 -0
  140. package/dist/feedback/StatusMessage.svelte.d.ts +9 -0
  141. package/dist/feedback/index.d.ts +4 -0
  142. package/dist/feedback/index.js +4 -0
  143. package/dist/fermi-surface/FermiSlice.svelte +189 -0
  144. package/dist/fermi-surface/FermiSlice.svelte.d.ts +24 -0
  145. package/dist/fermi-surface/FermiSurface.svelte +600 -0
  146. package/dist/fermi-surface/FermiSurface.svelte.d.ts +83 -0
  147. package/dist/fermi-surface/FermiSurfaceControls.svelte +448 -0
  148. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +35 -0
  149. package/dist/fermi-surface/FermiSurfaceScene.svelte +794 -0
  150. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +50 -0
  151. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  152. package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +8 -0
  153. package/dist/fermi-surface/compute.d.ts +5 -0
  154. package/dist/fermi-surface/compute.js +538 -0
  155. package/dist/fermi-surface/constants.d.ts +9 -0
  156. package/dist/fermi-surface/constants.js +27 -0
  157. package/dist/fermi-surface/export.d.ts +5 -0
  158. package/dist/fermi-surface/export.js +50 -0
  159. package/dist/fermi-surface/index.d.ts +12 -0
  160. package/dist/fermi-surface/index.js +13 -0
  161. package/dist/fermi-surface/marching-cubes.d.ts +2 -0
  162. package/dist/fermi-surface/marching-cubes.js +2 -0
  163. package/dist/fermi-surface/parse.d.ts +2 -0
  164. package/dist/fermi-surface/parse.js +491 -0
  165. package/dist/fermi-surface/symmetry.d.ts +3 -0
  166. package/dist/fermi-surface/symmetry.js +46 -0
  167. package/dist/fermi-surface/types.d.ts +110 -0
  168. package/dist/fermi-surface/types.js +4 -0
  169. package/dist/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  170. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
  171. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  172. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +30 -0
  173. package/dist/heatmap-matrix/index.d.ts +53 -0
  174. package/dist/heatmap-matrix/index.js +100 -0
  175. package/dist/heatmap-matrix/shared.d.ts +2 -0
  176. package/dist/heatmap-matrix/shared.js +4 -0
  177. package/dist/icons.d.ts +569 -0
  178. package/dist/icons.js +648 -0
  179. package/dist/index.d.ts +39 -0
  180. package/dist/index.js +39 -0
  181. package/dist/io/decompress.d.ts +11 -0
  182. package/dist/io/decompress.js +74 -0
  183. package/dist/io/export.d.ts +16 -0
  184. package/dist/io/export.js +316 -0
  185. package/dist/io/fetch.d.ts +5 -0
  186. package/dist/io/fetch.js +39 -0
  187. package/dist/io/file-drop.d.ts +7 -0
  188. package/dist/io/file-drop.js +43 -0
  189. package/dist/io/index.d.ts +7 -0
  190. package/dist/io/index.js +6 -0
  191. package/dist/io/is-binary.d.ts +1 -0
  192. package/dist/io/is-binary.js +20 -0
  193. package/dist/io/types.d.ts +8 -0
  194. package/dist/io/types.js +1 -0
  195. package/dist/io/url-drop.d.ts +2 -0
  196. package/dist/io/url-drop.js +123 -0
  197. package/dist/isosurface/Isosurface.svelte +285 -0
  198. package/dist/isosurface/Isosurface.svelte.d.ts +8 -0
  199. package/dist/isosurface/IsosurfaceControls.svelte +277 -0
  200. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +9 -0
  201. package/dist/isosurface/index.d.ts +5 -0
  202. package/dist/isosurface/index.js +6 -0
  203. package/dist/isosurface/parse.d.ts +6 -0
  204. package/dist/isosurface/parse.js +553 -0
  205. package/dist/isosurface/slice.d.ts +11 -0
  206. package/dist/isosurface/slice.js +140 -0
  207. package/dist/isosurface/types.d.ts +56 -0
  208. package/dist/isosurface/types.js +227 -0
  209. package/dist/labels.d.ts +53 -0
  210. package/dist/labels.js +277 -0
  211. package/dist/layout/FullscreenToggle.svelte +50 -0
  212. package/dist/layout/FullscreenToggle.svelte.d.ts +7 -0
  213. package/dist/layout/InfoCard.svelte +120 -0
  214. package/dist/layout/InfoCard.svelte.d.ts +21 -0
  215. package/dist/layout/InfoTag.svelte +185 -0
  216. package/dist/layout/InfoTag.svelte.d.ts +19 -0
  217. package/dist/layout/PropertyFilter.svelte +246 -0
  218. package/dist/layout/PropertyFilter.svelte.d.ts +24 -0
  219. package/dist/layout/SettingsSection.svelte +148 -0
  220. package/dist/layout/SettingsSection.svelte.d.ts +17 -0
  221. package/dist/layout/SubpageGrid.svelte +82 -0
  222. package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
  223. package/dist/layout/fullscreen.d.ts +9 -0
  224. package/dist/layout/fullscreen.js +53 -0
  225. package/dist/layout/index.d.ts +10 -0
  226. package/dist/layout/index.js +8 -0
  227. package/dist/layout/json-tree/JsonNode.svelte +548 -0
  228. package/dist/layout/json-tree/JsonNode.svelte.d.ts +11 -0
  229. package/dist/layout/json-tree/JsonTree.svelte +1230 -0
  230. package/dist/layout/json-tree/JsonTree.svelte.d.ts +6 -0
  231. package/dist/layout/json-tree/JsonValue.svelte.d.ts +9 -0
  232. package/dist/layout/json-tree/index.d.ts +3 -0
  233. package/dist/layout/json-tree/index.js +3 -0
  234. package/dist/layout/json-tree/types.d.ts +74 -0
  235. package/dist/layout/json-tree/types.js +2 -0
  236. package/dist/layout/json-tree/utils.d.ts +29 -0
  237. package/dist/layout/json-tree/utils.js +641 -0
  238. package/dist/marching-cubes.d.ts +14 -0
  239. package/dist/marching-cubes.js +540 -0
  240. package/dist/math.d.ts +101 -0
  241. package/dist/math.js +905 -0
  242. package/dist/overlays/ContextMenu.svelte +162 -0
  243. package/dist/overlays/ContextMenu.svelte.d.ts +25 -0
  244. package/dist/overlays/CopyButton.svelte +45 -0
  245. package/dist/overlays/CopyButton.svelte.d.ts +8 -0
  246. package/dist/overlays/DragControlTab.svelte +98 -0
  247. package/dist/overlays/DragControlTab.svelte.d.ts +8 -0
  248. package/dist/overlays/DraggablePane.svelte +487 -0
  249. package/dist/overlays/DraggablePane.svelte.d.ts +36 -0
  250. package/dist/overlays/InfoPaneCards.svelte +149 -0
  251. package/dist/overlays/InfoPaneCards.svelte.d.ts +22 -0
  252. package/dist/overlays/index.d.ts +3 -0
  253. package/dist/overlays/index.js +3 -0
  254. package/dist/periodic-table/PeriodicTable.svelte +469 -0
  255. package/dist/periodic-table/PeriodicTable.svelte.d.ts +55 -0
  256. package/dist/periodic-table/PeriodicTableControls.svelte +557 -0
  257. package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +24 -0
  258. package/dist/periodic-table/PropertySelect.svelte +37 -0
  259. package/dist/periodic-table/PropertySelect.svelte.d.ts +13 -0
  260. package/dist/periodic-table/TableInset.svelte.d.ts +9 -0
  261. package/dist/periodic-table/index.d.ts +10 -0
  262. package/dist/periodic-table/index.js +4 -0
  263. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  264. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +44 -0
  265. package/dist/phase-diagram/PhaseDiagramControls.svelte +444 -0
  266. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +30 -0
  267. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  268. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
  269. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  270. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +19 -0
  271. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  272. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +16 -0
  273. package/dist/phase-diagram/TdbInfoPanel.svelte +203 -0
  274. package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +12 -0
  275. package/dist/phase-diagram/build-diagram.d.ts +11 -0
  276. package/dist/phase-diagram/build-diagram.js +160 -0
  277. package/dist/phase-diagram/colors.d.ts +35 -0
  278. package/dist/phase-diagram/colors.js +51 -0
  279. package/dist/phase-diagram/diagram-input.d.ts +29 -0
  280. package/dist/phase-diagram/diagram-input.js +3 -0
  281. package/dist/phase-diagram/index.d.ts +13 -0
  282. package/dist/phase-diagram/index.js +11 -0
  283. package/dist/phase-diagram/parse.d.ts +55 -0
  284. package/dist/phase-diagram/parse.js +272 -0
  285. package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
  286. package/dist/phase-diagram/svg-to-diagram.js +867 -0
  287. package/dist/phase-diagram/types.d.ts +93 -0
  288. package/dist/phase-diagram/types.js +1 -0
  289. package/dist/phase-diagram/utils.d.ts +118 -0
  290. package/dist/phase-diagram/utils.js +604 -0
  291. package/dist/plot/AxisLabel.svelte +51 -0
  292. package/dist/plot/AxisLabel.svelte.d.ts +16 -0
  293. package/dist/plot/BarPlot.svelte +2113 -0
  294. package/dist/plot/BarPlot.svelte.d.ts +84 -0
  295. package/dist/plot/BarPlotControls.svelte +66 -0
  296. package/dist/plot/BarPlotControls.svelte.d.ts +18 -0
  297. package/dist/plot/BinnedScatterPlot.svelte +1114 -0
  298. package/dist/plot/BinnedScatterPlot.svelte.d.ts +66 -0
  299. package/dist/plot/ColorBar.svelte +721 -0
  300. package/dist/plot/ColorBar.svelte.d.ts +31 -0
  301. package/dist/plot/ColorScaleSelect.svelte +54 -0
  302. package/dist/plot/ColorScaleSelect.svelte.d.ts +15 -0
  303. package/dist/plot/ElementScatter.svelte +63 -0
  304. package/dist/plot/ElementScatter.svelte.d.ts +14 -0
  305. package/dist/plot/FillArea.svelte.d.ts +21 -0
  306. package/dist/plot/Histogram.svelte +1558 -0
  307. package/dist/plot/Histogram.svelte.d.ts +50 -0
  308. package/dist/plot/HistogramControls.svelte +212 -0
  309. package/dist/plot/HistogramControls.svelte.d.ts +22 -0
  310. package/dist/plot/InteractiveAxisLabel.svelte +96 -0
  311. package/dist/plot/InteractiveAxisLabel.svelte.d.ts +14 -0
  312. package/dist/plot/Line.svelte +84 -0
  313. package/dist/plot/Line.svelte.d.ts +15 -0
  314. package/dist/plot/PlotAxis.svelte +169 -0
  315. package/dist/plot/PlotAxis.svelte.d.ts +24 -0
  316. package/dist/plot/PlotControls.svelte +537 -0
  317. package/dist/plot/PlotControls.svelte.d.ts +4 -0
  318. package/dist/plot/PlotLegend.svelte +569 -0
  319. package/dist/plot/PlotLegend.svelte.d.ts +29 -0
  320. package/dist/plot/PlotTooltip.svelte +67 -0
  321. package/dist/plot/PlotTooltip.svelte.d.ts +17 -0
  322. package/dist/plot/PortalSelect.svelte +253 -0
  323. package/dist/plot/PortalSelect.svelte.d.ts +16 -0
  324. package/dist/plot/ReferenceLine.svelte.d.ts +20 -0
  325. package/dist/plot/ReferenceLine3D.svelte +156 -0
  326. package/dist/plot/ReferenceLine3D.svelte.d.ts +14 -0
  327. package/dist/plot/ReferencePlane.svelte +175 -0
  328. package/dist/plot/ReferencePlane.svelte.d.ts +14 -0
  329. package/dist/plot/ScatterPlot.svelte +2778 -0
  330. package/dist/plot/ScatterPlot.svelte.d.ts +96 -0
  331. package/dist/plot/ScatterPlot3D.svelte +529 -0
  332. package/dist/plot/ScatterPlot3D.svelte.d.ts +95 -0
  333. package/dist/plot/ScatterPlot3DControls.svelte +437 -0
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@@ -1,605 +0,0 @@
1
- import type { ElementSymbol } from '$lib/element'
2
- import type { CompositionType } from '$lib/composition'
3
- import { element_data } from '$lib/element'
4
- import { ELEM_SYMBOLS } from '$lib/labels'
5
-
6
- // Create symbol/number/mass/electronegativity lookup maps for O(1) access
7
- export const ATOMIC_NUMBER_TO_SYMBOL: Record<number, ElementSymbol> = {}
8
- export const SYMBOL_TO_ATOMIC_NUMBER: Partial<CompositionType> = {}
9
- export const ATOMIC_WEIGHTS = new Map<ElementSymbol, number>()
10
- export const ELEMENT_ELECTRONEGATIVITY_MAP = new Map<ElementSymbol, number>()
11
- export const ELEM_NAME_TO_SYMBOL: Record<string, ElementSymbol> = {}
12
- export const ELEM_SYMBOL_TO_NAME: Partial<Record<ElementSymbol, string>> = {}
13
-
14
- // Populate maps at module load time
15
- for (const element of element_data) {
16
- ATOMIC_NUMBER_TO_SYMBOL[element.number] = element.symbol
17
- SYMBOL_TO_ATOMIC_NUMBER[element.symbol] = element.number
18
- ATOMIC_WEIGHTS.set(element.symbol, element.atomic_mass)
19
- ELEMENT_ELECTRONEGATIVITY_MAP.set(element.symbol, element.electronegativity ?? 0)
20
- ELEM_NAME_TO_SYMBOL[element.name] = element.symbol
21
- ELEM_SYMBOL_TO_NAME[element.symbol] = element.name
22
- }
23
-
24
- // Type guard: check if a string is a valid element symbol
25
- export const is_valid_element = (sym: string): sym is ElementSymbol =>
26
- (ELEM_SYMBOLS as readonly string[]).includes(sym)
27
-
28
- // Check if object has atomic numbers as keys (1-118)
29
- const is_atomic_number_composition = (obj: Record<string | number, number>): boolean => {
30
- const keys = Object.keys(obj)
31
- const atomic_nums = keys.map(Number)
32
- return (
33
- keys.length > 0 &&
34
- atomic_nums.every(
35
- (atomic_num) =>
36
- Number.isInteger(atomic_num) && Object.hasOwn(ATOMIC_NUMBER_TO_SYMBOL, atomic_num),
37
- )
38
- )
39
- }
40
-
41
- const format_state = (state: number) => (state > 0 ? `+` : ``) + state
42
- const parse_count = (count?: string): number => (count ? parseFloat(count) : 1)
43
- const format_count = (count: number): string => {
44
- if (!Number.isFinite(count)) return `${count}`
45
- return Number(count.toPrecision(12)).toLocaleString(`en-US`, {
46
- maximumSignificantDigits: 12,
47
- useGrouping: false,
48
- })
49
- }
50
-
51
- // Convert atomic numbers to element symbols
52
- export const atomic_num_to_symbols = (
53
- atomic_composition: Record<number, number>,
54
- ): CompositionType => {
55
- const composition: CompositionType = {}
56
- for (const [atomic_num_str, amount] of Object.entries(atomic_composition)) {
57
- const symbol = ATOMIC_NUMBER_TO_SYMBOL[Number(atomic_num_str)]
58
- if (!symbol) throw new Error(`Invalid atomic number: ${atomic_num_str}`)
59
- if (amount > 0) composition[symbol] = (composition[symbol] ?? 0) + amount
60
- }
61
- return composition
62
- }
63
-
64
- // Convert element symbols to atomic numbers
65
- export const atomic_symbol_to_num = (
66
- symbol_composition: CompositionType,
67
- ): Record<number, number> => {
68
- const atomic_composition: Record<number, number> = {}
69
- for (const [symbol, amount] of Object.entries(symbol_composition)) {
70
- if (!is_valid_element(symbol)) throw new Error(`Invalid element symbol: ${symbol}`)
71
- const atomic_num = SYMBOL_TO_ATOMIC_NUMBER[symbol]
72
- if (!atomic_num) throw new Error(`Invalid element symbol: ${symbol}`)
73
- if (amount > 0) {
74
- atomic_composition[atomic_num] = (atomic_composition[atomic_num] || 0) + amount
75
- }
76
- }
77
- return atomic_composition
78
- }
79
-
80
- // Expand parentheses in chemical formulas
81
- const expand_parentheses = (formula: string): string => {
82
- while (formula.includes(`(`)) {
83
- formula = formula.replace(
84
- /\(([^()]+)\)(\d+(?:\.\d+)?|\.\d+)?/g,
85
- (_match, group, multiplier) => {
86
- const mult = parse_count(multiplier)
87
- return group.replace(
88
- /([A-Z][a-z]?)(\d+(?:\.\d+)?|\.\d+)?/g,
89
- (_m: string, element: string, count: string) => {
90
- const count_str = format_count(parse_count(count) * mult)
91
- return element + (count_str === `1` ? `` : count_str)
92
- },
93
- )
94
- },
95
- )
96
- }
97
- return formula
98
- }
99
-
100
- // Parse chemical formula string into composition object
101
- export const parse_formula = (formula: string): CompositionType => {
102
- const composition: CompositionType = {}
103
- const cleaned_formula = expand_parentheses(formula.replace(/\s/g, ``))
104
-
105
- for (const match of cleaned_formula.matchAll(/([A-Z][a-z]?)(\d+(?:\.\d+)?|\.\d+)?/g)) {
106
- const element = match[1]
107
- const count = parse_count(match[2])
108
-
109
- if (!is_valid_element(element)) throw new Error(`Invalid element symbol: ${element}`)
110
- composition[element] = (composition[element] ?? 0) + count
111
- }
112
- return composition
113
- }
114
-
115
- // Normalize composition to positive numbers only
116
- export const normalize_composition = (
117
- composition: CompositionType | Record<number, number> | Record<string | number, number>,
118
- ): CompositionType => {
119
- if (is_atomic_number_composition(composition)) {
120
- return normalize_composition(atomic_num_to_symbols(composition as Record<number, number>))
121
- }
122
-
123
- const normalized: CompositionType = {}
124
- for (const [element, amount] of Object.entries(composition)) {
125
- if (typeof amount === `number` && amount > 0 && is_valid_element(element)) {
126
- normalized[element] = amount
127
- }
128
- }
129
- return normalized
130
- }
131
-
132
- // Sanitize composition keys by extracting valid element symbols.
133
- // Handles malformed keys like "B0.", "Fe2+", "Fe[2+]", "Ca^2+" by extracting
134
- // the element symbol portion. Merges amounts for keys that map to the same element.
135
- // Returns null if no valid elements can be extracted.
136
- // NOTE: Only extracts the FIRST valid element from each key. Keys with multiple
137
- // elements (e.g. "CO3", "Fe2O3") will lose stoichiometry - use parse_formula for those.
138
- export const sanitize_composition_keys = (
139
- composition: Record<string, number>,
140
- ): CompositionType | null => {
141
- const sanitized: Record<string, number> = {}
142
- for (const [key, amount] of Object.entries(composition)) {
143
- if (typeof amount !== `number` || amount <= 0) continue
144
- // Extract first valid element symbol from key (e.g. "B0." -> "B", "Fe2+" -> "Fe")
145
- const elem = (key.match(/[A-Z][a-z]?/g) ?? []).find(is_valid_element)
146
- if (elem) sanitized[elem] = (sanitized[elem] || 0) + amount
147
- }
148
- const result = normalize_composition(sanitized)
149
- return Object.keys(result).length > 0 ? result : null
150
- }
151
-
152
- // Get total number of atoms
153
- export const count_atoms_in_composition = (composition: CompositionType): number =>
154
- Object.values(composition).reduce((sum, count) => sum + (count ?? 0), 0)
155
-
156
- export const fractional_composition = (
157
- composition: CompositionType,
158
- by_weight = false,
159
- ): CompositionType => {
160
- // Filter out zero/negative amounts for both branches
161
- const filtered = Object.fromEntries(
162
- Object.entries(composition).filter(([, amount]) => amount > 0),
163
- )
164
-
165
- if (by_weight) {
166
- const element_weights = Object.fromEntries(
167
- Object.entries(filtered).map(([element, amount]) => {
168
- if (!is_valid_element(element)) throw new Error(`Unknown element: ${element}`)
169
- const atomic_mass = ATOMIC_WEIGHTS.get(element)
170
- if (!atomic_mass) throw new Error(`Unknown element: ${element}`)
171
- return [element, amount * atomic_mass]
172
- }),
173
- )
174
-
175
- const total_weight = Object.values(element_weights).reduce((sum, wt) => sum + wt, 0)
176
- if (total_weight === 0) return {}
177
-
178
- return Object.fromEntries(
179
- Object.entries(element_weights).map(([element, weight]) => [
180
- element,
181
- weight / total_weight,
182
- ]),
183
- )
184
- }
185
-
186
- const total = count_atoms_in_composition(filtered)
187
- if (total === 0) return {}
188
-
189
- return Object.fromEntries(
190
- Object.entries(filtered).map(([element, amount]) => [element, amount / total]),
191
- )
192
- }
193
-
194
- // Parse composition from various input types
195
- export const parse_composition = (
196
- input: string | CompositionType | Record<number, number> | Record<string | number, number>,
197
- ): CompositionType => {
198
- if (typeof input === `string`) {
199
- if (input.trim().startsWith(`{`) && input.trim().endsWith(`}`)) {
200
- try {
201
- return normalize_composition(JSON.parse(input))
202
- } catch {
203
- // Fall through to formula parsing
204
- }
205
- }
206
- return normalize_composition(parse_formula(input))
207
- }
208
- return normalize_composition(input)
209
- }
210
-
211
- // Calculate GCD of two numbers
212
- const gcd = (num_a: number, num_b: number): number =>
213
- num_b === 0 ? num_a : gcd(num_b, num_a % num_b)
214
-
215
- // Get reduced formula by dividing all amounts by their GCD
216
- // Example: Fe2O4 -> FeO2, H4O2 -> H2O
217
- export const get_reduced_formula = (composition: CompositionType): CompositionType => {
218
- const amounts = Object.values(composition).filter((amt) => amt > 0)
219
- if (amounts.length === 0) return {}
220
- // Find GCD of all amounts (works with integers; for floats, find approximate GCD)
221
- const all_integers = amounts.every((amt) => Number.isInteger(amt))
222
- if (!all_integers) return composition // Can't reduce non-integer compositions
223
- const divisor = amounts.reduce((acc, amt) => gcd(acc, amt))
224
- if (divisor <= 1) return composition
225
- const reduced: CompositionType = {}
226
- for (const [elem, amt] of Object.entries(composition)) {
227
- if (is_valid_element(elem)) reduced[elem] = amt / divisor
228
- }
229
- return reduced
230
- }
231
-
232
- // Calculate molecular weight (sum of atomic masses * amounts)
233
- export const get_molecular_weight = (composition: CompositionType): number =>
234
- Object.entries(composition).reduce((total, [elem, amount]) => {
235
- const mass = is_valid_element(elem) ? (ATOMIC_WEIGHTS.get(elem) ?? 0) : 0
236
- return total + mass * amount
237
- }, 0)
238
-
239
- // Type for element with oxidation state information
240
- export type ElementWithOxidation = {
241
- element: ElementSymbol
242
- amount: number
243
- oxidation_state?: number
244
- orig_idx: number
245
- }
246
-
247
- // Type for composition with oxidation states
248
- export type OxiComposition = Record<
249
- ElementSymbol,
250
- { amount: number; oxidation_state?: number }
251
- >
252
-
253
- // Parse oxidation state string (e.g. "+2", "2+", "-", "[2-]") to number
254
- const parse_oxidation_state = (oxidation_str: string): number => {
255
- // Handle bare signs: "+", "-" are treated as ±1
256
- if (oxidation_str === `+` || oxidation_str === `-`) {
257
- return oxidation_str === `+` ? 1 : -1
258
- }
259
- // Handle formats like "2+", "+2", "2-", "-2"
260
- const ox_match = /([+-]?)(\d+)([+-]?)/.exec(oxidation_str)
261
- if (!ox_match) return 0
262
-
263
- const [, sign_before, number, sign_after] = ox_match
264
- const sign = sign_before || sign_after || `+`
265
- return sign === `-` ? -parseInt(number, 10) : parseInt(number, 10)
266
- }
267
-
268
- // Parse chemical formula string with oxidation states into structured data.
269
- // Supports both ^2+ and [2+] syntax for oxidation states.
270
- // Examples: "Fe^2+O3", "Fe[2+]O3", "Ca^2+Cl^-2"
271
- // Tracks original element order from the input string.
272
- // When strict=true, throws on conflicting oxidation states for the same element.
273
- export const parse_formula_with_oxidation = (
274
- formula: string,
275
- strict = false,
276
- ): ElementWithOxidation[] => {
277
- const elements: ElementWithOxidation[] = []
278
- const cleaned_formula = expand_parentheses(formula.replace(/\s/g, ``))
279
-
280
- // Regex to match: Element, optional oxidation state and/or count in either order
281
- // Pattern: ([A-Z][a-z]?) - element symbol
282
- // Followed by one of:
283
- // - oxidation then optional count: (?:\^([+-]?\d+[+-]?|[+-])|\[([+-]?\d+[+-]?|[+-])\])(count?)
284
- // - count then optional oxidation: count(?:\^([+-]?\d+[+-]?|[+-])|\[([+-]?\d+[+-]?|[+-])\])?
285
- // - just oxidation: (?:\^([+-]?\d+[+-]?|[+-])|\[([+-]?\d+[+-]?|[+-])\])
286
- // - just count: count
287
- // - neither
288
- const regex =
289
- /([A-Z][a-z]?)(?:(?:\^([+-]?\d+[+-]?|[+-])|\[([+-]?\d+[+-]?|[+-])\])((?:\d+(?:\.\d+)?|\.\d+)?)|((?:\d+(?:\.\d+)?|\.\d+))(?:\^([+-]?\d+[+-]?|[+-])|\[([+-]?\d+[+-]?|[+-])\])?)?/g
290
-
291
- let match: RegExpExecArray | null
292
- let orig_idx = 0
293
-
294
- while ((match = regex.exec(cleaned_formula)) !== null) {
295
- const element = match[1]
296
- // Oxidation can be in groups 2/3 (oxidation first) or 6/7 (count first)
297
- // Count can be in group 4 (after oxidation) or 5 (before oxidation)
298
- const oxidation_str = match[2] || match[3] || match[6] || match[7]
299
- const count_str = match[4] || match[5]
300
- const count = parse_count(count_str)
301
-
302
- if (!is_valid_element(element)) throw new Error(`Invalid element symbol: ${element}`)
303
-
304
- const oxidation_state = oxidation_str ? parse_oxidation_state(oxidation_str) : undefined
305
-
306
- // Find or add element entry
307
- const existing = elements.find((el) => el.element === element)
308
- if (existing) {
309
- existing.amount += count
310
-
311
- // Handle oxidation state conflicts
312
- if (oxidation_state === undefined) {
313
- // No oxidation state in current match, nothing to do
314
- } else if (existing.oxidation_state === undefined) {
315
- // Set oxidation state on first occurrence
316
- existing.oxidation_state = oxidation_state
317
- } else if (strict && existing.oxidation_state !== oxidation_state) {
318
- // In strict mode, throw on conflicting oxidation states
319
- throw new Error(
320
- `Conflicting oxidation states for ${element}: ${format_state(
321
- existing.oxidation_state,
322
- )} and ${format_state(oxidation_state)}`,
323
- )
324
- }
325
- } else {
326
- elements.push({ element, amount: count, oxidation_state, orig_idx: orig_idx++ })
327
- }
328
- }
329
-
330
- return elements
331
- }
332
-
333
- // Convert OxiComposition to ElementWithOxidation array
334
- // Does not preserve original order since objects don't have a defined order
335
- export const oxi_composition_to_elements = (
336
- composition: OxiComposition,
337
- ): ElementWithOxidation[] =>
338
- Object.entries(composition).flatMap(([element, { amount, oxidation_state }], idx) =>
339
- is_valid_element(element) ? [{ element, amount, oxidation_state, orig_idx: idx }] : [],
340
- )
341
-
342
- // Extract element symbols from a chemical formula.
343
- // Default (unique=true, sorted=true): "NbZr2Nb" -> ["Nb", "Zr"]
344
- // unique=false: Fast token extraction preserving order without parentheses expansion
345
- // "NbZr2Nb" -> ["Nb", "Zr", "Nb"], "Fe2(SO4)3" -> ["Fe", "S", "O"]
346
- // Validates tokens against ELEM_SYMBOLS, filtering out invalid ones.
347
- // sorted=false: Preserves order of first appearance (only applies when unique=true)
348
- // "ZrNb" -> ["Zr", "Nb"]
349
- export function extract_formula_elements(
350
- formula: string,
351
- { unique = true, sorted = true }: { unique?: boolean; sorted?: boolean } = {},
352
- ): ElementSymbol[] {
353
- if (!unique) {
354
- // Fast path: regex token extraction without parentheses expansion
355
- const matches = formula.match(/[A-Z][a-z]?/g) ?? []
356
- const elements: ElementSymbol[] = []
357
- for (const match of matches) {
358
- if (is_valid_element(match)) elements.push(match)
359
- }
360
- return elements
361
- }
362
- const symbols = Object.keys(parse_formula(formula)).filter(is_valid_element)
363
- return sorted ? symbols.sort() : symbols
364
- }
365
-
366
- // Generate all non-empty subsets of a chemical system as hyphenated strings.
367
- // Input: formula string, composition object, or element symbol array
368
- // Output: All subsets sorted alphabetically: ["B", "Mo", "Sc", "B-Mo", "B-Sc", "Mo-Sc", "B-Mo-Sc"]
369
- // Complexity: O(2^n) where n = number of unique elements (fine for typical ~1-5 elements)
370
- export function generate_chem_sys_subspaces(
371
- input: string | CompositionType | ElementSymbol[],
372
- ): string[] {
373
- let elements: ElementSymbol[]
374
-
375
- if (typeof input === `string`) elements = extract_formula_elements(input)
376
- else if (Array.isArray(input)) {
377
- const uniq = [...new Set(input)]
378
- for (const elem of uniq) {
379
- if (!is_valid_element(elem)) throw new Error(`Invalid element symbol: ${elem}`)
380
- }
381
- elements = uniq
382
- } else {
383
- elements = []
384
- for (const elem of Object.keys(input)) {
385
- if (!is_valid_element(elem)) throw new Error(`Invalid element symbol: ${elem}`)
386
- elements.push(elem)
387
- }
388
- }
389
-
390
- const sorted = [...elements].sort()
391
- const subspaces: string[] = []
392
- const subset_count = 2 ** sorted.length
393
-
394
- for (let mask = 1; mask < subset_count; mask++) {
395
- const subset: string[] = []
396
- for (let idx = 0; idx < sorted.length; idx++) {
397
- if (mask & (1 << idx)) subset.push(sorted[idx])
398
- }
399
- subspaces.push(subset.join(`-`))
400
- }
401
- return subspaces
402
- }
403
-
404
- // Normalize CSV of element symbols to valid symbols in periodic order.
405
- // Filters invalid symbols, removes duplicates, trims whitespace.
406
- // Example: "Zr, Nb, InvalidElement, H" -> ["H", "Nb", "Zr"]
407
- // Note: Matching is case-sensitive. Use all_symbols to filter against a subset.
408
- export function normalize_element_symbols(csv: string): ElementSymbol[]
409
- export function normalize_element_symbols<T extends string>(csv: string, all_symbols: T[]): T[]
410
- export function normalize_element_symbols<T extends string>(
411
- csv: string,
412
- all_symbols?: T[],
413
- ): Array<ElementSymbol | T> {
414
- const input_set = new Set(
415
- csv
416
- .split(`,`)
417
- .map((sym) => sym.trim())
418
- .filter(Boolean),
419
- )
420
- const symbols = all_symbols ?? ELEM_SYMBOLS
421
- return symbols.filter((sym) => input_set.has(sym))
422
- }
423
-
424
- // --- Wildcard formula parsing utilities ---
425
-
426
- // Type for a parsed formula token (element or wildcard with count)
427
- export type WildcardFormulaToken = {
428
- element: ElementSymbol | null // null indicates wildcard (*)
429
- count: number
430
- }
431
-
432
- // Type for parsed chemsys with wildcards
433
- export type ChemsysWithWildcards = {
434
- elements: ElementSymbol[]
435
- wildcard_count: number
436
- }
437
-
438
- // Check if input contains wildcard elements (*).
439
- // Works for both chemsys format (Li-Fe-*-*) and exact formula format (LiFe*2*).
440
- export const has_wildcards = (input: string): boolean => input.includes(`*`)
441
-
442
- // Parse chemsys format with wildcards: "Li-Fe-*-*" -> { elements: ["Li", "Fe"], wildcard_count: 2 }
443
- // Accepts both hyphen and comma separators.
444
- // Throws if any non-wildcard token is not a valid element symbol.
445
- export function parse_chemsys_with_wildcards(input: string): ChemsysWithWildcards {
446
- const tokens = input
447
- .replace(/-/g, `,`)
448
- .split(`,`)
449
- .map((tok) => tok.trim())
450
- .filter(Boolean)
451
-
452
- const elements: ElementSymbol[] = []
453
- let wildcard_count = 0
454
-
455
- for (const token of tokens) {
456
- if (token === `*`) {
457
- wildcard_count++
458
- } else if (is_valid_element(token)) {
459
- elements.push(token)
460
- } else {
461
- throw new Error(`Invalid element symbol or wildcard: ${token}`)
462
- }
463
- }
464
-
465
- return { elements: elements.sort(), wildcard_count }
466
- }
467
-
468
- // Placeholder for wildcards during parentheses expansion (Zz is not a real element symbol).
469
- // Use static regex literals to avoid escaping issues if placeholder ever changes.
470
- export const ELEM_WILDCARD = {
471
- placeholder: `Zz`,
472
- to_placeholder: /\*/g,
473
- from_placeholder: /Zz/g,
474
- } as const
475
-
476
- // Parse exact formula with wildcards: "LiFe*2*" -> [{ element: "Li", count: 1 }, { element: "Fe", count: 1 }, { element: null, count: 2 }, { element: null, count: 1 }]
477
- // The * character represents any element, optionally followed by a count.
478
- // Each * in the pattern represents a distinct element position (wildcards cannot share elements).
479
- // Examples:
480
- // "LiFe*2*" -> Li(1), Fe(1), *(2), *(1) - matches formulas with 4 distinct elements
481
- // "*2O3" -> *(2), O(3) - matches any binary oxide with 2:3 ratio
482
- // "**O4" -> *(1), *(1), O(4) - matches ternary oxides with 1:1:4 ratio
483
- export function parse_formula_with_wildcards(formula: string): WildcardFormulaToken[] {
484
- const tokens: WildcardFormulaToken[] = []
485
-
486
- // Expand parentheses, treating * as a pseudo-element (temporarily replace to protect it)
487
- let cleaned = formula.replace(/\s/g, ``)
488
-
489
- // Protect wildcards from parentheses expansion by replacing * with placeholder
490
- cleaned = cleaned.replace(ELEM_WILDCARD.to_placeholder, ELEM_WILDCARD.placeholder)
491
- cleaned = expand_parentheses(cleaned)
492
- // Restore wildcards
493
- cleaned = cleaned.replace(ELEM_WILDCARD.from_placeholder, `*`)
494
-
495
- // Regex to match either:
496
- // 1. Standard element symbol with optional decimal count
497
- // 2. Wildcard with optional decimal count
498
- const regex = /([A-Z][a-z]?)((?:\d+(?:\.\d+)?|\.\d+)?)|(\*)((?:\d+(?:\.\d+)?|\.\d+)?)/g
499
-
500
- let match: RegExpExecArray | null
501
- while ((match = regex.exec(cleaned)) !== null) {
502
- if (match[3] === `*`) {
503
- // Wildcard match
504
- const count = parse_count(match[4])
505
- tokens.push({ element: null, count })
506
- } else if (match[1]) {
507
- // Element symbol match
508
- const element = match[1]
509
- const count = parse_count(match[2])
510
-
511
- if (!is_valid_element(element)) {
512
- throw new Error(`Invalid element symbol: ${element}`)
513
- }
514
- tokens.push({ element, count })
515
- }
516
- }
517
-
518
- return tokens
519
- }
520
-
521
- // Check if a formula matches a chemsys pattern with wildcards.
522
- // The formula must contain exactly the specified elements plus wildcard_count additional distinct elements.
523
- // Example: matches_chemsys_wildcard("LiFeCoO", ["Li", "Fe"], 2) -> true (Co and O fill the wildcards)
524
- export function matches_chemsys_wildcard(
525
- formula: string,
526
- explicit_elements: string[],
527
- wildcard_count: number,
528
- ): boolean {
529
- try {
530
- const formula_elements = extract_formula_elements(formula, { unique: true })
531
- const required_count = explicit_elements.length + wildcard_count
532
-
533
- // Must have exactly the right number of elements
534
- if (formula_elements.length !== required_count) return false
535
-
536
- // Must contain all explicit elements
537
- const formula_set = new Set(formula_elements)
538
- for (const elem of explicit_elements) {
539
- if (!is_valid_element(elem) || !formula_set.has(elem)) return false
540
- }
541
-
542
- return true
543
- } catch {
544
- return false
545
- }
546
- }
547
-
548
- // Check if a formula matches an exact formula pattern with wildcards.
549
- // Each wildcard (*) must be satisfied by a distinct element not used by explicit elements or other wildcards.
550
- // Example: matches_formula_wildcard("LiFeCoNiO4", [{element: "Li", count: 1}, {element: null, count: 1}, ...])
551
- export function matches_formula_wildcard(
552
- formula: string,
553
- pattern: WildcardFormulaToken[],
554
- ): boolean {
555
- try {
556
- const composition = parse_formula(formula)
557
-
558
- // Separate explicit elements and wildcards from pattern
559
- const explicit_requirements: Array<{ element: ElementSymbol; count: number }> = []
560
- const wildcard_counts: number[] = []
561
-
562
- for (const token of pattern) {
563
- if (token.element === null) {
564
- wildcard_counts.push(token.count)
565
- } else {
566
- // Merge counts for same element (e.g. "LiLi" -> Li with count 2)
567
- const existing = explicit_requirements.find((req) => req.element === token.element)
568
- if (existing) {
569
- existing.count += token.count
570
- } else {
571
- explicit_requirements.push({ element: token.element, count: token.count })
572
- }
573
- }
574
- }
575
-
576
- // Check explicit element requirements
577
- const used_elements = new Set<string>()
578
- for (const req of explicit_requirements) {
579
- if (composition[req.element] !== req.count) return false
580
- used_elements.add(req.element)
581
- }
582
-
583
- // Get remaining elements (candidates for wildcards)
584
- const remaining_elements = Object.entries(composition)
585
- .filter(([elem]) => !used_elements.has(elem))
586
- .map(([elem, count]) => ({ elem, count }))
587
-
588
- // Must have exactly as many remaining elements as wildcards
589
- if (remaining_elements.length !== wildcard_counts.length) return false
590
-
591
- // Try to match remaining elements to wildcards (each wildcard needs a distinct element)
592
- // Sort both by count to enable greedy matching
593
- const sorted_remaining = [...remaining_elements].sort((a, b) => a.count - b.count)
594
- const sorted_wildcards = [...wildcard_counts].sort((a, b) => a - b)
595
-
596
- // Check if counts match (simple comparison works because we need exact matches)
597
- for (let idx = 0; idx < sorted_wildcards.length; idx++) {
598
- if (sorted_remaining[idx].count !== sorted_wildcards[idx]) return false
599
- }
600
-
601
- return true
602
- } catch {
603
- return false
604
- }
605
- }