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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  678. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +0 -391
  679. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +0 -203
  680. package/dist/src/lib/phase-diagram/build-diagram.ts +0 -186
  681. package/dist/src/lib/phase-diagram/colors.ts +0 -58
  682. package/dist/src/lib/phase-diagram/diagram-input.ts +0 -40
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  687. package/dist/src/lib/phase-diagram/utils.ts +0 -775
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  718. package/dist/src/lib/plot/axis-utils.ts +0 -122
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  760. package/dist/src/lib/structure/atom-properties.ts +0 -316
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  837. package/vite.extension.config.ts +0 -34
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  839. /package/dist/{src/lib/Icon.svelte → Icon.svelte} +0 -0
  840. /package/dist/{src/lib/app.css → app.css} +0 -0
  841. /package/dist/{src/lib/chempot-diagram → chempot-diagram}/ChemPotScene3D.svelte +0 -0
  842. /package/dist/{src/lib/colors → colors}/alloy-colors.json +0 -0
  843. /package/dist/{src/lib/colors → colors}/dark-mode-colors.json +0 -0
  844. /package/dist/{src/lib/colors → colors}/jmol-colors.json +0 -0
  845. /package/dist/{src/lib/colors → colors}/muted-colors.json +0 -0
  846. /package/dist/{src/lib/colors → colors}/pastel-colors.json +0 -0
  847. /package/dist/{src/lib/colors → colors}/vesta-colors.json +0 -0
  848. /package/dist/{src/lib/convex-hull → convex-hull}/TemperatureSlider.svelte +0 -0
  849. /package/dist/{src/lib/element → element}/BohrAtom.svelte +0 -0
  850. /package/dist/{src/lib/element → element}/Nucleus.svelte +0 -0
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  853. /package/dist/{src/lib/element → element}/data.json.gz.d.ts +0 -0
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  857. /package/dist/{src/lib/feedback → feedback}/StatusMessage.svelte +0 -0
  858. /package/dist/{src/lib/layout → layout}/json-tree/JsonValue.svelte +0 -0
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  860. /package/dist/{src/lib/plot → plot}/FillArea.svelte +0 -0
  861. /package/dist/{src/lib/plot → plot}/ReferenceLine.svelte +0 -0
  862. /package/dist/{src/lib/theme → theme}/themes.mjs +0 -0
  863. /package/dist/{src/lib/xrd → xrd}/atomic_scattering_params.json +0 -0
@@ -0,0 +1,162 @@
1
+ import type { CompositionType } from '../composition';
2
+ import type { ShowControlsProp } from '../controls';
3
+ import type { ElementSymbol } from '../element';
4
+ import type { Point2D, Point3D, Vec3 } from '../math';
5
+ import type { Rect, Sides } from '../plot/layout';
6
+ import type { AnyStructure } from '../structure';
7
+ export interface StructurePopupStats {
8
+ id?: string;
9
+ formula?: string;
10
+ e_above_hull?: number;
11
+ e_form?: number;
12
+ }
13
+ export interface StructurePopupContext {
14
+ structure: AnyStructure;
15
+ stats?: StructurePopupStats;
16
+ formula_html: string;
17
+ }
18
+ export interface PhaseData {
19
+ composition: CompositionType;
20
+ energy: number;
21
+ entry_id?: string;
22
+ e_above_hull?: number;
23
+ is_stable?: boolean;
24
+ exclude_from_hull?: boolean;
25
+ energy_per_atom?: number;
26
+ e_form_per_atom?: number;
27
+ reduced_formula?: string;
28
+ name?: string;
29
+ temperatures?: number[];
30
+ free_energies?: number[];
31
+ '@module'?: string;
32
+ '@class'?: string;
33
+ correction?: number;
34
+ energy_adjustments?: Record<string, number>[];
35
+ parameters?: Record<string, unknown>;
36
+ data?: Record<string, unknown>;
37
+ structure?: Record<string, unknown>;
38
+ attributes?: Record<string, unknown>;
39
+ }
40
+ export interface ProcessedPhaseData {
41
+ entries: PhaseData[];
42
+ stable_entries: PhaseData[];
43
+ unstable_entries: PhaseData[];
44
+ elements: ElementSymbol[];
45
+ el_refs: Record<string, PhaseData>;
46
+ }
47
+ export type MarkerSymbol = // Marker symbol types for convex hull entries
48
+ `circle` | `star` | `triangle` | `cross` | `diamond` | `square` | `wye`;
49
+ export type HullFaceColorMode = `uniform` | `formation_energy` | `dominant_element` | `facet_index`;
50
+ export declare const HULL_FACE_COLOR_MODES: readonly HullFaceColorMode[];
51
+ export interface ConvexHullEntry extends PhaseData, Point3D {
52
+ is_element: boolean;
53
+ size?: number;
54
+ marker?: MarkerSymbol;
55
+ }
56
+ export interface ConvexHullConfig {
57
+ width?: number;
58
+ height?: number;
59
+ margin?: Sides;
60
+ unstable_threshold?: number;
61
+ show_labels?: boolean;
62
+ show_hull?: boolean;
63
+ point_size?: number;
64
+ line_width?: number;
65
+ font_size?: number;
66
+ colors?: {
67
+ stable?: string;
68
+ unstable?: string;
69
+ hull_line?: string;
70
+ background?: string;
71
+ text?: string;
72
+ edge?: string;
73
+ tooltip_bg?: string;
74
+ tooltip_text?: string;
75
+ annotation?: string;
76
+ };
77
+ }
78
+ export interface ConvexHullControlsType {
79
+ title?: string;
80
+ show?: ShowControlsProp;
81
+ position?: `top-left` | `top-right` | `bottom-left` | `bottom-right`;
82
+ width?: number;
83
+ show_counts?: boolean;
84
+ show_color_toggle?: boolean;
85
+ show_label_controls?: boolean;
86
+ }
87
+ export interface Plane {
88
+ normal: Point3D;
89
+ offset: number;
90
+ }
91
+ export interface ConvexHullFace {
92
+ vertices: Vec3;
93
+ plane: Plane;
94
+ centroid: Point3D;
95
+ outside_points: Set<number>;
96
+ }
97
+ export interface ConvexHullTriangle {
98
+ vertices: [Point3D, Point3D, Point3D];
99
+ normal: Point3D;
100
+ centroid: Point3D;
101
+ }
102
+ export interface LabelPlacement {
103
+ x: number;
104
+ y: number;
105
+ rect: Rect;
106
+ }
107
+ export interface HoverData3D<T = ConvexHullEntry> {
108
+ entry: T;
109
+ position: Point2D;
110
+ }
111
+ export interface PhaseStats {
112
+ total: number;
113
+ unary: number;
114
+ binary: number;
115
+ ternary: number;
116
+ quaternary: number;
117
+ quinary_plus: number;
118
+ stable: number;
119
+ unstable: number;
120
+ energy_range: {
121
+ min: number;
122
+ max: number;
123
+ avg: number;
124
+ };
125
+ hull_distance: {
126
+ max: number;
127
+ avg: number;
128
+ };
129
+ elements: number;
130
+ chemical_system: string;
131
+ max_arity: number;
132
+ }
133
+ export type PhaseArityField = Extract<keyof PhaseStats, `unary` | `binary` | `ternary` | `quaternary` | `quinary_plus`>;
134
+ export interface HighlightStyle {
135
+ effect?: `pulse` | `glow` | `size` | `color` | `both`;
136
+ color?: string;
137
+ size_multiplier?: number;
138
+ opacity?: number;
139
+ pulse_speed?: number;
140
+ }
141
+ export declare const DEFAULT_GAS_TEMP = 300;
142
+ export type GasSpecies = `O2` | `N2` | `H2` | `CO` | `CO2` | `H2O` | `F2`;
143
+ export declare const GAS_SPECIES: readonly GasSpecies[];
144
+ export declare const DEFAULT_GAS_PRESSURES: Readonly<Record<GasSpecies, number>>;
145
+ export interface GasThermodynamicsProvider {
146
+ get_standard_chemical_potential(gas: GasSpecies, T: number): number;
147
+ get_supported_gases(): GasSpecies[];
148
+ get_temperature_range(): [number, number];
149
+ }
150
+ export interface GasThermodynamicsConfig {
151
+ enabled_gases?: GasSpecies[];
152
+ pressures?: Partial<Record<GasSpecies, number>>;
153
+ provider?: GasThermodynamicsProvider;
154
+ element_to_gas?: Partial<Record<ElementSymbol, GasSpecies>>;
155
+ }
156
+ export interface GasAnalysis {
157
+ has_gas_dependent_elements: boolean;
158
+ gas_elements: ElementSymbol[];
159
+ relevant_gases: GasSpecies[];
160
+ }
161
+ export declare const GAS_CONTROL_POSITIONS: readonly ["top-left", "top-right", "bottom-left", "bottom-right"];
162
+ export type GasControlPosition = (typeof GAS_CONTROL_POSITIONS)[number];
@@ -0,0 +1,36 @@
1
+ export const HULL_FACE_COLOR_MODES = [
2
+ `uniform`,
3
+ `formation_energy`,
4
+ `dominant_element`,
5
+ `facet_index`,
6
+ ];
7
+ // --- Gas Phase Thermodynamics ---
8
+ // Default temperature (Kelvin) for gas corrections when no temperature is specified
9
+ export const DEFAULT_GAS_TEMP = 300;
10
+ // All supported gas species as an array (for iteration)
11
+ export const GAS_SPECIES = [
12
+ `O2`,
13
+ `N2`,
14
+ `H2`,
15
+ `CO`,
16
+ `CO2`,
17
+ `H2O`,
18
+ `F2`,
19
+ ];
20
+ // Default atmospheric partial pressures (in bar)
21
+ export const DEFAULT_GAS_PRESSURES = {
22
+ O2: 0.2095, // ~21% in atmosphere
23
+ N2: 0.7809, // ~78% in atmosphere
24
+ H2: 0.1, // typical experimental
25
+ CO: 1e-6, // trace
26
+ CO2: 3.95e-4, // ~400 ppm in atmosphere
27
+ H2O: 0.03, // ~3% humidity
28
+ F2: 0.1, // typical experimental
29
+ };
30
+ // Position options for UI control panels (e.g., GasPressureControls)
31
+ export const GAS_CONTROL_POSITIONS = [
32
+ `top-left`,
33
+ `top-right`,
34
+ `bottom-left`,
35
+ `bottom-right`,
36
+ ];
@@ -0,0 +1,311 @@
1
+ <script lang="ts">
2
+ import { PLOT_COLORS } from '../colors'
3
+ import { StatusMessage } from '../feedback'
4
+ import { create_file_drop_handler } from '../io'
5
+ import { format_value } from '../labels'
6
+ import { BarPlot } from '../plot'
7
+ import type {
8
+ AxisConfig,
9
+ BarHandlerProps,
10
+ BarSeries,
11
+ Orientation,
12
+ } from '../plot/types'
13
+ import type { AnyStructure } from '../structure'
14
+ import type { BondingStrategy } from '../structure/bonding'
15
+ import { parse_any_structure } from '../structure/parse'
16
+ import { is_crystal } from '../structure/validation'
17
+ import type { ComponentProps } from 'svelte'
18
+ import { SvelteMap, SvelteSet } from 'svelte/reactivity'
19
+ import { calc_coordination_nums, type CoordinationData } from './calc-coordination'
20
+ import type { SplitMode } from './index'
21
+
22
+ type CoordinationMetadata = {
23
+ element?: string
24
+ structure_label?: string
25
+ } & Record<string, unknown>
26
+
27
+ interface StructureEntry {
28
+ label: string
29
+ structure: AnyStructure
30
+ color?: string
31
+ data?: CoordinationData
32
+ }
33
+ let {
34
+ structures,
35
+ strategy = `electroneg_ratio`,
36
+ split_mode = `by_element`,
37
+ mode = $bindable(`grouped`),
38
+ orientation = `vertical` as Orientation,
39
+ x_axis = {},
40
+ y_axis = {},
41
+ allow_file_drop = true,
42
+ on_file_drop,
43
+ loading = $bindable(false),
44
+ error_msg = $bindable(),
45
+ ...rest
46
+ }: Omit<ComponentProps<typeof BarPlot>, `series`> & {
47
+ structures:
48
+ | AnyStructure
49
+ | Record<string, AnyStructure | { structure: AnyStructure; color?: string }>
50
+ | StructureEntry[]
51
+ strategy?: BondingStrategy
52
+ split_mode?: SplitMode
53
+ x_axis?: AxisConfig
54
+ y_axis?: AxisConfig
55
+ allow_file_drop?: boolean
56
+ on_file_drop?: (content: string | ArrayBuffer, filename: string) => void
57
+ loading?: boolean
58
+ error_msg?: string
59
+ } = $props()
60
+
61
+ let dragover = $state(false)
62
+ let dropped_entries = $state<StructureEntry[]>([])
63
+ let is_horizontal = $derived(orientation === `horizontal`)
64
+
65
+ // Normalize input to consistent array of { label, structure, color }
66
+ const structure_entries = $derived.by<StructureEntry[]>(() => {
67
+ if (!structures) return []
68
+
69
+ const base_entries = Array.isArray(structures)
70
+ ? (structures as StructureEntry[])
71
+ : (is_crystal(structures)
72
+ ? [{ label: `Structure`, structure: structures as AnyStructure }]
73
+ : Object.entries(
74
+ structures as Record<
75
+ string,
76
+ AnyStructure | { structure: AnyStructure; color?: string }
77
+ >,
78
+ ).map(([label, value]) =>
79
+ `structure` in value
80
+ ? { label, ...value }
81
+ : { label, structure: value as AnyStructure }
82
+ ))
83
+
84
+ // Merge user-provided structures with dropped structures
85
+ return [...base_entries, ...dropped_entries]
86
+ })
87
+
88
+ // Compute coordination data for each structure
89
+ const entries_with_data = $derived(structure_entries.map((entry) => ({
90
+ ...entry,
91
+ data: calc_coordination_nums(entry.structure, strategy),
92
+ })))
93
+
94
+ // Compute appropriate ranges
95
+ const ranges = $derived.by(() => {
96
+ // CN axis should always start at 0 and show at least [0,4]
97
+ let max_cn = 4 // minimum max value
98
+ for (const entry of entries_with_data) {
99
+ for (const [cn] of entry.data.cn_histogram) max_cn = Math.max(max_cn, cn)
100
+ }
101
+ const cn_range: [number, number] = [-0.5, max_cn + 0.5]
102
+
103
+ return { count: [0, null] as [number, null], cn: cn_range } // Count axis should always start at 0
104
+ })
105
+
106
+ // Derive integer CN ticks for axis labels
107
+ const cn_ticks = $derived.by(() => {
108
+ const all_cns = new SvelteSet<number>()
109
+ // Always include minimum CN values 0-4
110
+ for (let idx = 0; idx <= 4; idx++) all_cns.add(idx)
111
+ // Add actual CN values from data
112
+ for (const entry of entries_with_data) {
113
+ for (const [cn] of entry.data.cn_histogram) all_cns.add(cn)
114
+ }
115
+ return Array.from(all_cns).sort((cn1, cn2) => cn1 - cn2)
116
+ })
117
+
118
+ // Build BarPlot series based on split_mode
119
+ const bar_series = $derived.by<BarSeries<CoordinationMetadata>[]>(() => {
120
+ if (split_mode === `by_element`) {
121
+ // One series per element across all structures
122
+ const element_series_map = new SvelteMap<string, Map<number, number>>()
123
+
124
+ // Collect all unique CNs across all elements
125
+ const all_cns = new SvelteSet<number>()
126
+
127
+ for (const entry of entries_with_data) {
128
+ for (const [element, cn_histogram] of entry.data.cn_histogram_by_element) {
129
+ if (!element_series_map.has(element)) {
130
+ element_series_map.set(element, new SvelteMap())
131
+ }
132
+ const element_map = element_series_map.get(element)
133
+ if (!element_map) continue
134
+
135
+ for (const [cn, count] of cn_histogram) {
136
+ all_cns.add(cn)
137
+ element_map.set(cn, (element_map.get(cn) ?? 0) + count)
138
+ }
139
+ }
140
+ }
141
+
142
+ // Sort CNs for consistent x-axis
143
+ const sorted_cns = Array.from(all_cns).sort((a, b) => a - b)
144
+
145
+ // Convert map to array and ensure all series have same x-values
146
+ return Array.from(element_series_map.entries())
147
+ .sort((a, b) => a[0].localeCompare(b[0]))
148
+ .map(([element, cn_map], idx) => {
149
+ return {
150
+ x: sorted_cns,
151
+ y: sorted_cns.map((cn) => cn_map.get(cn) ?? 0),
152
+ label: element,
153
+ color: PLOT_COLORS[idx % PLOT_COLORS.length],
154
+ bar_width: 0.8,
155
+ visible: true,
156
+ metadata: { element },
157
+ }
158
+ })
159
+ } else if (split_mode === `by_structure`) {
160
+ // One series per structure
161
+ // First collect all unique CNs
162
+ const all_cns = new SvelteSet<number>()
163
+ for (const entry of entries_with_data) {
164
+ for (const [cn] of entry.data.cn_histogram) {
165
+ all_cns.add(cn)
166
+ }
167
+ }
168
+ const sorted_cns = Array.from(all_cns).sort((a, b) => a - b)
169
+
170
+ return entries_with_data.map((entry, idx) => {
171
+ return {
172
+ x: sorted_cns,
173
+ y: sorted_cns.map((cn) => entry.data.cn_histogram.get(cn) ?? 0),
174
+ label: entry.label,
175
+ color: entry.color ?? PLOT_COLORS[idx % PLOT_COLORS.length],
176
+ bar_width: 0.8,
177
+ visible: true,
178
+ metadata: { structure_label: entry.label },
179
+ }
180
+ })
181
+ } else {
182
+ // split_mode === 'none': combine all into single series
183
+ const combined_histogram = new SvelteMap<number, number>()
184
+
185
+ for (const entry of entries_with_data) {
186
+ for (const [cn, count] of entry.data.cn_histogram) {
187
+ combined_histogram.set(cn, (combined_histogram.get(cn) ?? 0) + count)
188
+ }
189
+ }
190
+
191
+ const x_vals = Array.from(combined_histogram.keys()).sort((a, b) => a - b)
192
+ const y_vals = x_vals.map((cn) => combined_histogram.get(cn) ?? 0)
193
+
194
+ return [
195
+ {
196
+ x: x_vals,
197
+ y: y_vals,
198
+ label: `All Sites`,
199
+ color: PLOT_COLORS[0],
200
+ bar_width: 0.8,
201
+ visible: true,
202
+ metadata: {},
203
+ },
204
+ ]
205
+ }
206
+ })
207
+
208
+ const compute_and_add = (content: string | ArrayBuffer, filename: string) => {
209
+ try {
210
+ const text_content = content instanceof ArrayBuffer
211
+ ? new TextDecoder().decode(content)
212
+ : content
213
+ const parsed_structure = parse_any_structure(text_content, filename)
214
+ if (is_crystal(parsed_structure)) {
215
+ dropped_entries = [{
216
+ label: filename || `Dropped structure`,
217
+ structure: parsed_structure,
218
+ }, ...dropped_entries]
219
+ } else {
220
+ error_msg = `Structure has no lattice or sites; cannot compute coordination`
221
+ }
222
+ } catch (exc) {
223
+ error_msg = `Failed to process structure: ${
224
+ exc instanceof Error ? exc.message : String(exc)
225
+ }`
226
+ }
227
+ }
228
+
229
+ const handle_file_drop = create_file_drop_handler({
230
+ allow: () => allow_file_drop,
231
+ on_drop: (content, filename) =>
232
+ (on_file_drop || compute_and_add)(content, filename),
233
+ on_error: (msg) => {
234
+ error_msg = msg
235
+ },
236
+ set_loading: (val) => {
237
+ loading = val
238
+ if (val) [error_msg, dragover] = [undefined, false]
239
+ },
240
+ })
241
+
242
+ let display = $state({ x_zero_line: false, y_zero_line: false })
243
+ // Update display when orientation changes
244
+ $effect(() => {
245
+ display.x_zero_line = is_horizontal
246
+ display.y_zero_line = !is_horizontal
247
+ })
248
+
249
+ const cn_axis = { label: `Coordination Number`, format: `d` }
250
+ const count_axis = { label: `Count`, format: `d` }
251
+ </script>
252
+
253
+ <StatusMessage bind:message={error_msg} type="error" dismissible />
254
+
255
+ {#if bar_series.length === 0}
256
+ <StatusMessage
257
+ message={allow_file_drop
258
+ ? `Drag and drop structure files here to compute coordination numbers`
259
+ : `No coordination data to display`}
260
+ />
261
+ {:else}
262
+ {#snippet tooltip(info: BarHandlerProps<CoordinationMetadata>)}
263
+ {@const cn = info.x}
264
+ {@const count = info.y}
265
+ {@const element = info.metadata?.element}
266
+ {@const structure_label = info.metadata?.structure_label}
267
+ {#if element}
268
+ {element} —
269
+ {/if}
270
+ {#if structure_label}
271
+ {structure_label} —
272
+ {/if}
273
+ CN: {format_value(cn, `.0f`)}
274
+ <br />
275
+ Sites: {format_value(count, `.0f`)}
276
+ {/snippet}
277
+
278
+ <BarPlot
279
+ {...rest}
280
+ series={bar_series}
281
+ bind:orientation
282
+ bind:mode
283
+ x_axis={{
284
+ ...(is_horizontal ? count_axis : cn_axis),
285
+ range: is_horizontal ? ranges.count : ranges.cn,
286
+ ticks: is_horizontal ? undefined : cn_ticks,
287
+ ...x_axis,
288
+ label_shift: { y: 20, ...(is_horizontal ? y_axis : x_axis).label_shift },
289
+ }}
290
+ y_axis={{
291
+ ...(is_horizontal ? cn_axis : count_axis),
292
+ range: is_horizontal ? ranges.cn : ranges.count,
293
+ ticks: is_horizontal ? cn_ticks : undefined,
294
+ ...y_axis,
295
+ label_shift: { x: 2, ...(is_horizontal ? x_axis : y_axis).label_shift },
296
+ }}
297
+ bind:display
298
+ {tooltip}
299
+ ondrop={handle_file_drop}
300
+ ondragover={(event) => {
301
+ event.preventDefault()
302
+ if (!allow_file_drop) return
303
+ dragover = true
304
+ }}
305
+ ondragleave={(event) => {
306
+ event.preventDefault()
307
+ dragover = false
308
+ }}
309
+ class={(rest.class ?? ``) + (dragover ? ` dragover` : ``)}
310
+ />
311
+ {/if}
@@ -0,0 +1,30 @@
1
+ import { BarPlot } from '../plot';
2
+ import type { AxisConfig } from '../plot/types';
3
+ import type { AnyStructure } from '../structure';
4
+ import type { BondingStrategy } from '../structure/bonding';
5
+ import type { ComponentProps } from 'svelte';
6
+ import { type CoordinationData } from './calc-coordination';
7
+ import type { SplitMode } from './index';
8
+ interface StructureEntry {
9
+ label: string;
10
+ structure: AnyStructure;
11
+ color?: string;
12
+ data?: CoordinationData;
13
+ }
14
+ type $$ComponentProps = Omit<ComponentProps<typeof BarPlot>, `series`> & {
15
+ structures: AnyStructure | Record<string, AnyStructure | {
16
+ structure: AnyStructure;
17
+ color?: string;
18
+ }> | StructureEntry[];
19
+ strategy?: BondingStrategy;
20
+ split_mode?: SplitMode;
21
+ x_axis?: AxisConfig;
22
+ y_axis?: AxisConfig;
23
+ allow_file_drop?: boolean;
24
+ on_file_drop?: (content: string | ArrayBuffer, filename: string) => void;
25
+ loading?: boolean;
26
+ error_msg?: string;
27
+ };
28
+ declare const CoordinationBarPlot: import("svelte").Component<$$ComponentProps, {}, "mode" | "loading" | "error_msg">;
29
+ type CoordinationBarPlot = ReturnType<typeof CoordinationBarPlot>;
30
+ export default CoordinationBarPlot;
@@ -0,0 +1,15 @@
1
+ import type { AnyStructure } from '../structure';
2
+ import type { BondingStrategy } from '../structure/bonding';
3
+ export interface CoordinationSite {
4
+ site_idx: number;
5
+ element: string;
6
+ coordination_num: number;
7
+ neighbor_elements: string[];
8
+ }
9
+ export interface CoordinationData {
10
+ sites: CoordinationSite[];
11
+ cn_by_element: Map<string, number[]>;
12
+ cn_histogram: Map<number, number>;
13
+ cn_histogram_by_element: Map<string, Map<number, number>>;
14
+ }
15
+ export declare function calc_coordination_nums(structure: AnyStructure, strategy?: BondingStrategy): CoordinationData;
@@ -0,0 +1,63 @@
1
+ import { BONDING_STRATEGIES } from '../structure/bonding';
2
+ // Calculate coordination numbers for all sites in a structure using the specified bonding strategy.
3
+ //
4
+ // Note: This function operates on the sites present in the structure. For structures with periodic
5
+ // boundary conditions (PBC), image atoms should be added to the structure BEFORE calling this function
6
+ // to ensure atoms at cell boundaries have their full coordination environment calculated correctly.
7
+ // Use get_pbc_image_sites() from '$lib/structure/pbc' to expand the structure with image atoms.
8
+ //
9
+ // When working with PBC-expanded structures:
10
+ // - Image atoms are appended after the original sites
11
+ // - Bonds will be calculated between original and image atoms
12
+ // - Caller should extract coordination numbers for only the first N sites (original atoms)
13
+ export function calc_coordination_nums(structure, strategy = `electroneg_ratio`) {
14
+ // Get bonds using the specified strategy
15
+ const bonds = BONDING_STRATEGIES[strategy](structure);
16
+ // Count neighbors for each site
17
+ const neighbor_counts = new Map();
18
+ const sites = structure.sites;
19
+ for (const bond of bonds) {
20
+ const { site_idx_1, site_idx_2 } = bond;
21
+ if (!neighbor_counts.has(site_idx_1)) {
22
+ neighbor_counts.set(site_idx_1, new Set());
23
+ }
24
+ if (!neighbor_counts.has(site_idx_2)) {
25
+ neighbor_counts.set(site_idx_2, new Set());
26
+ }
27
+ const neighbors_1 = neighbor_counts.get(site_idx_1);
28
+ const neighbors_2 = neighbor_counts.get(site_idx_2);
29
+ if (neighbors_1)
30
+ neighbors_1.add(site_idx_2);
31
+ if (neighbors_2)
32
+ neighbors_2.add(site_idx_1);
33
+ }
34
+ // Build coordination site data
35
+ const coordination_sites = [];
36
+ const cn_by_element = new Map();
37
+ const cn_histogram = new Map();
38
+ const cn_histogram_by_element = new Map();
39
+ for (const [site_idx, site] of sites.entries()) {
40
+ const element = site.species[0]?.element ?? `Unknown`;
41
+ const neighbors_set = neighbor_counts.get(site_idx) ?? new Set();
42
+ const coordination_num = neighbors_set.size;
43
+ // Get neighbor elements
44
+ const neighbor_elements = Array.from(neighbors_set).map((neighbor_idx) => sites[neighbor_idx].species[0]?.element ?? `Unknown`);
45
+ coordination_sites.push({ site_idx, element, coordination_num, neighbor_elements });
46
+ // Update cn_by_element
47
+ const element_array = cn_by_element.get(element) ?? [];
48
+ element_array.push(coordination_num);
49
+ cn_by_element.set(element, element_array);
50
+ // Update overall cn_histogram
51
+ cn_histogram.set(coordination_num, (cn_histogram.get(coordination_num) ?? 0) + 1);
52
+ // Update cn_histogram_by_element
53
+ const element_histogram = cn_histogram_by_element.get(element) ?? new Map();
54
+ element_histogram.set(coordination_num, (element_histogram.get(coordination_num) ?? 0) + 1);
55
+ cn_histogram_by_element.set(element, element_histogram);
56
+ }
57
+ return {
58
+ sites: coordination_sites,
59
+ cn_by_element,
60
+ cn_histogram,
61
+ cn_histogram_by_element,
62
+ };
63
+ }
@@ -0,0 +1,8 @@
1
+ export * from './calc-coordination';
2
+ export { default as CoordinationBarPlot } from './CoordinationBarPlot.svelte';
3
+ export declare const SPLIT_MODES: {
4
+ readonly by_element: "By Element";
5
+ readonly by_structure: "By Structure";
6
+ readonly none: "Combined";
7
+ };
8
+ export type SplitMode = keyof typeof SPLIT_MODES;
@@ -0,0 +1,7 @@
1
+ export * from './calc-coordination';
2
+ export { default as CoordinationBarPlot } from './CoordinationBarPlot.svelte';
3
+ export const SPLIT_MODES = {
4
+ by_element: `By Element`,
5
+ by_structure: `By Structure`,
6
+ none: `Combined`,
7
+ };
@@ -0,0 +1,12 @@
1
+ type PulseAnimationOptions = {
2
+ step?: number;
3
+ frequency?: number;
4
+ on_tick?: () => void;
5
+ reset_when_inactive?: boolean;
6
+ };
7
+ type PulseAnimation = {
8
+ readonly time: number;
9
+ readonly unit: number;
10
+ };
11
+ export declare function create_pulse_animation(active: () => boolean, options?: PulseAnimationOptions): PulseAnimation;
12
+ export {};
@@ -0,0 +1,37 @@
1
+ export function create_pulse_animation(active, options = {}) {
2
+ let time = $state(0);
3
+ let frame_id = null;
4
+ const { step = 0.02, frequency = 4, on_tick, reset_when_inactive = true } = options;
5
+ const cancel_frame = () => {
6
+ if (frame_id == null)
7
+ return;
8
+ cancelAnimationFrame(frame_id);
9
+ frame_id = null;
10
+ };
11
+ const stop = () => {
12
+ cancel_frame();
13
+ if (reset_when_inactive)
14
+ time = 0;
15
+ };
16
+ $effect(() => {
17
+ if (!active())
18
+ return stop();
19
+ const animate = () => {
20
+ time += step;
21
+ on_tick?.();
22
+ if (!active())
23
+ return stop();
24
+ frame_id = requestAnimationFrame(animate);
25
+ };
26
+ frame_id = requestAnimationFrame(animate);
27
+ return cancel_frame;
28
+ });
29
+ return {
30
+ get time() {
31
+ return time;
32
+ },
33
+ get unit() {
34
+ return 0.5 + 0.5 * Math.sin(time * frequency);
35
+ },
36
+ };
37
+ }