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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  852. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
package/dist/math.js DELETED
@@ -1,896 +0,0 @@
1
- // Generate all k-element combinations from an array.
2
- export function combinations(arr, k) {
3
- if (k === 0)
4
- return [[]];
5
- if (arr.length < k)
6
- return [];
7
- const [first, ...rest] = arr;
8
- return [
9
- ...combinations(rest, k - 1).map((combo) => [first, ...combo]),
10
- ...combinations(rest, k),
11
- ];
12
- }
13
- export const LOG_EPS = 1e-9;
14
- export const EPS = 1e-10;
15
- export const RAD_TO_DEG = 180 / Math.PI;
16
- export const DEG_TO_RAD = Math.PI / 180;
17
- const MAX_MIN_IMAGE_CANDIDATES = 100_000;
18
- export const to_degrees = (radians) => radians * RAD_TO_DEG;
19
- export const to_radians = (degrees) => degrees * DEG_TO_RAD;
20
- // Calculate all lattice parameters in a single efficient pass
21
- export function calc_lattice_params(matrix) {
22
- const [a_vec, b_vec, c_vec] = matrix;
23
- // Calculate vector lengths (lattice parameters a, b, c)
24
- const a = Math.hypot(a_vec[0], a_vec[1], a_vec[2]);
25
- const b = Math.hypot(b_vec[0], b_vec[1], b_vec[2]);
26
- const c = Math.hypot(c_vec[0], c_vec[1], c_vec[2]);
27
- // Calculate volume using scalar triple product
28
- const volume = Math.abs(a_vec[0] * (b_vec[1] * c_vec[2] - b_vec[2] * c_vec[1]) +
29
- a_vec[1] * (b_vec[2] * c_vec[0] - b_vec[0] * c_vec[2]) +
30
- a_vec[2] * (b_vec[0] * c_vec[1] - b_vec[1] * c_vec[0]));
31
- // Calculate dot products for angles (only once each)
32
- const dot_ab = a_vec[0] * b_vec[0] + a_vec[1] * b_vec[1] + a_vec[2] * b_vec[2];
33
- const dot_ac = a_vec[0] * c_vec[0] + a_vec[1] * c_vec[1] + a_vec[2] * c_vec[2];
34
- const dot_bc = b_vec[0] * c_vec[0] + b_vec[1] * c_vec[1] + b_vec[2] * c_vec[2];
35
- // Convert to angles in degrees
36
- const alpha = Math.acos(dot_bc / (b * c)) * RAD_TO_DEG;
37
- const beta = Math.acos(dot_ac / (a * c)) * RAD_TO_DEG;
38
- const gamma = Math.acos(dot_ab / (a * b)) * RAD_TO_DEG;
39
- return { a, b, c, alpha, beta, gamma, volume };
40
- }
41
- export const scale = (vec, factor) => vec.map((component) => component * factor);
42
- export const euclidean_dist = (vec1, vec2) => {
43
- if (vec1.length !== vec2.length) {
44
- throw new Error(`Vectors must be of same length`);
45
- }
46
- return Math.hypot(...vec1.map((x, idx) => x - vec2[idx]));
47
- };
48
- const vec3_norm_sq = (vec) => vec[0] ** 2 + vec[1] ** 2 + vec[2] ** 2;
49
- // Exact minimum-image displacement for row-vector lattices.
50
- // Rounded fractional wrapping is only approximate for highly skewed cells, so
51
- // we use it as a starting guess and then search the small set of shifts that
52
- // can still beat that Cartesian radius.
53
- export function min_image_displacement(from, to, lattice_matrix, converters, pbc = [true, true, true]) {
54
- const { cart_to_frac, frac_to_cart, reciprocal_axis_norms } = converters ?? create_lattice_converters(lattice_matrix);
55
- const frac_from = cart_to_frac(from);
56
- const frac_to = cart_to_frac(to);
57
- const frac_diff = [
58
- frac_to[0] - frac_from[0],
59
- frac_to[1] - frac_from[1],
60
- frac_to[2] - frac_from[2],
61
- ];
62
- const wrapped_frac_diff = [
63
- pbc[0] ? frac_diff[0] - Math.round(frac_diff[0]) : frac_diff[0],
64
- pbc[1] ? frac_diff[1] - Math.round(frac_diff[1]) : frac_diff[1],
65
- pbc[2] ? frac_diff[2] - Math.round(frac_diff[2]) : frac_diff[2],
66
- ];
67
- let best_displacement = frac_to_cart(wrapped_frac_diff);
68
- let best_dist_sq = vec3_norm_sq(best_displacement);
69
- const search_radius = Math.sqrt(best_dist_sq) + EPS;
70
- const candidate_shift_ranges = [0, 1, 2].map((axis_idx) => {
71
- if (!pbc[axis_idx])
72
- return [0, 0];
73
- const axis_bound = reciprocal_axis_norms[axis_idx] * search_radius;
74
- return [
75
- Math.ceil(-frac_diff[axis_idx] - axis_bound),
76
- Math.floor(-frac_diff[axis_idx] + axis_bound),
77
- ];
78
- });
79
- let candidate_count = 1;
80
- for (const [shift_min, shift_max] of candidate_shift_ranges) {
81
- candidate_count *= shift_max - shift_min + 1;
82
- if (candidate_count > MAX_MIN_IMAGE_CANDIDATES) {
83
- throw new Error(`Minimum-image search would test >${MAX_MIN_IMAGE_CANDIDATES} candidates ` +
84
- `for lattice ${JSON.stringify(lattice_matrix)}; reciprocal norms=` +
85
- `${JSON.stringify(reciprocal_axis_norms)} ranges=${JSON.stringify(candidate_shift_ranges)}`);
86
- }
87
- }
88
- const [[i_min, i_max], [j_min, j_max], [k_min, k_max]] = candidate_shift_ranges;
89
- // Only test integer shifts that reciprocal-space bounds say could still win.
90
- for (let ii = i_min; ii <= i_max; ii++) {
91
- for (let jj = j_min; jj <= j_max; jj++) {
92
- for (let kk = k_min; kk <= k_max; kk++) {
93
- const candidate_frac_diff = [
94
- frac_diff[0] + ii,
95
- frac_diff[1] + jj,
96
- frac_diff[2] + kk,
97
- ];
98
- const candidate_displacement = frac_to_cart(candidate_frac_diff);
99
- const candidate_dist_sq = vec3_norm_sq(candidate_displacement);
100
- if (candidate_dist_sq < best_dist_sq) {
101
- best_dist_sq = candidate_dist_sq;
102
- best_displacement = candidate_displacement;
103
- }
104
- }
105
- }
106
- }
107
- return best_displacement;
108
- }
109
- // Calculate the minimum distance between two points considering periodic boundary conditions.
110
- export function pbc_dist(pos1, pos2, lattice_matrix, converters, pbc = [true, true, true]) {
111
- return Math.hypot(...min_image_displacement(pos1, pos2, lattice_matrix, converters, pbc));
112
- }
113
- export function matrix_inverse_3x3(matrix) {
114
- const [[m11, m12, m13], [m21, m22, m23], [m31, m32, m33]] = matrix;
115
- const det = det_3x3(matrix);
116
- if (!Number.isFinite(det) || Math.abs(det) < EPS) {
117
- throw new Error(`Matrix is singular or ill-conditioned; cannot invert`);
118
- }
119
- const inv_det = 1 / det;
120
- return [
121
- [
122
- (m22 * m33 - m23 * m32) * inv_det,
123
- (m13 * m32 - m12 * m33) * inv_det,
124
- (m12 * m23 - m13 * m22) * inv_det,
125
- ],
126
- [
127
- (m23 * m31 - m21 * m33) * inv_det,
128
- (m11 * m33 - m13 * m31) * inv_det,
129
- (m13 * m21 - m11 * m23) * inv_det,
130
- ],
131
- [
132
- (m21 * m32 - m22 * m31) * inv_det,
133
- (m12 * m31 - m11 * m32) * inv_det,
134
- (m11 * m22 - m12 * m21) * inv_det,
135
- ],
136
- ];
137
- }
138
- // Multiply a 3x3 matrix by a 3D vector
139
- export function mat3x3_vec3_multiply(matrix, vector) {
140
- const [a, b, c] = matrix;
141
- const [x, y, z] = vector;
142
- const a_new = a[0] * x + a[1] * y + a[2] * z;
143
- const b_new = b[0] * x + b[1] * y + b[2] * z;
144
- const c_new = c[0] * x + c[1] * y + c[2] * z;
145
- return [a_new, b_new, c_new];
146
- }
147
- export function add(...vecs) {
148
- // add up any number of same-length vectors
149
- if (vecs.length === 0)
150
- throw new Error(`Cannot add zero vectors`);
151
- const first_vec = vecs[0];
152
- const length = first_vec.length;
153
- // Validate all vectors have the same length
154
- for (const vec of vecs) {
155
- if (vec.length !== length) {
156
- throw new Error(`All vectors must have the same length`);
157
- }
158
- }
159
- const result = Array.from({ length }).fill(0);
160
- for (const vec of vecs) {
161
- for (let idx = 0; idx < length; idx++) {
162
- result[idx] += vec[idx];
163
- }
164
- }
165
- return result;
166
- }
167
- export function subtract(vec1, vec2) {
168
- if (vec1.length !== vec2.length) {
169
- throw new Error(`Vectors must be of same length`);
170
- }
171
- return vec1.map((val, idx) => val - vec2[idx]);
172
- }
173
- // Validate matrix structure and return column count
174
- function validate_matrix(mat, name) {
175
- // Check for empty matrix (no rows)
176
- if (mat.length === 0) {
177
- throw new Error(`${name} must have at least one row`);
178
- }
179
- if (!mat.every((row) => Array.isArray(row))) {
180
- throw new Error(`${name} must contain only array rows (no undefined/non-array elements)`);
181
- }
182
- const cols = mat[0]?.length;
183
- if (!Number.isFinite(cols))
184
- throw new Error(`${name} has no columns`);
185
- // Check for zero columns
186
- if (cols === 0) {
187
- throw new Error(`${name} must have at least one column`);
188
- }
189
- if (!mat.every((row) => row.length === cols)) {
190
- throw new Error(`${name} must be rectangular`);
191
- }
192
- return cols;
193
- }
194
- export function dot(vec1, vec2) {
195
- const vec1_is_matrix = vec1.some((entry) => Array.isArray(entry));
196
- const vec2_is_matrix = vec2.some((entry) => Array.isArray(entry));
197
- // Vector dot product
198
- if (!vec1_is_matrix && !vec2_is_matrix) {
199
- const left_vec = vec1;
200
- const right_vec = vec2;
201
- if (left_vec.length !== right_vec.length) {
202
- throw new Error(`Vectors must be of same length`);
203
- }
204
- return left_vec.reduce((sum, val, idx) => sum + val * right_vec[idx], 0);
205
- }
206
- // Matrix-vector multiplication
207
- if (vec1_is_matrix && !vec2_is_matrix) {
208
- const mat = vec1;
209
- const vec = vec2;
210
- const cols = validate_matrix(mat, `Matrix`);
211
- if (cols !== vec.length) {
212
- throw new Error(`Matrix columns must equal vector length`);
213
- }
214
- return mat.map((row) => row.reduce((sum, val, idx) => sum + val * vec[idx], 0));
215
- }
216
- // Matrix-matrix multiplication
217
- if (vec1_is_matrix && vec2_is_matrix) {
218
- const mat1 = vec1;
219
- const mat2 = vec2;
220
- const mat1_cols = validate_matrix(mat1, `First matrix`);
221
- const mat2_cols = validate_matrix(mat2, `Second matrix`);
222
- if (mat1_cols !== mat2.length) {
223
- throw new Error(`First matrix columns must equal second matrix rows`);
224
- }
225
- return mat1.map((_, ii) => Array.from({ length: mat2_cols }, (_, jj) => mat1[ii].reduce((sum, _val, kk) => sum + mat1[ii][kk] * mat2[kk][jj], 0)));
226
- }
227
- throw new Error(`Unsupported input types for dot product`);
228
- }
229
- // Conversion utilities for vectors and tensors below
230
- // Convert 3x3 symmetric tensor to 6-element Voigt notation vector
231
- // Voigt notation maps: (1,1)->1, (2,2)->2, (3,3)->3, (2,3)->4, (1,3)->5, (1,2)->6
232
- export function to_voigt(tensor) {
233
- if (tensor.length !== 3 || !tensor.every((row) => row.length === 3)) {
234
- throw new Error(`Expected 3x3 tensor, got ${tensor.length}x${tensor[0]?.length ?? `n/a`}`);
235
- }
236
- const [t11, t12, t13, _t21, t22, t23, _t31, _t32, t33] = tensor.flat();
237
- return [t11, t22, t33, t23, t13, t12];
238
- }
239
- // Convert 6-element Voigt notation vector to 3x3 symmetric tensor
240
- export function from_voigt(voigt) {
241
- if (voigt.length !== 6) {
242
- throw new Error(`Expected 6-element Voigt vector, got ${voigt.length} elements`);
243
- }
244
- const [v1, v2, v3, v4, v5, v6] = voigt;
245
- return [
246
- [v1, v6, v5],
247
- [v6, v2, v4],
248
- [v5, v4, v3],
249
- ];
250
- }
251
- // Convert flat 9-element array to 3x3 tensor (row-major order)
252
- export function vec9_to_mat3x3(flat_array) {
253
- if (flat_array.length !== 9) {
254
- throw new Error(`Expected 9-element array, got ${flat_array.length} elements`);
255
- }
256
- const [a1, a2, a3, a4, a5, a6, a7, a8, a9] = flat_array;
257
- return [
258
- [a1, a2, a3],
259
- [a4, a5, a6],
260
- [a7, a8, a9],
261
- ];
262
- }
263
- // Convert 3x3 tensor to flat 9-element array (row-major order)
264
- export function tensor_to_flat_array(tensor) {
265
- if (tensor.length !== 3 || !tensor.every((row) => row.length === 3)) {
266
- throw new Error(`Expected 3x3 tensor, got ${tensor.length}x${tensor[0]?.length ?? `n/a`}`);
267
- }
268
- const [t11, t12, t13, t21, t22, t23, t31, t32, t33] = tensor.flat();
269
- return [t11, t12, t13, t21, t22, t23, t31, t32, t33];
270
- }
271
- // Transpose a 3x3 matrix
272
- export const transpose_3x3_matrix = (matrix) => [
273
- [matrix[0][0], matrix[1][0], matrix[2][0]],
274
- [matrix[0][1], matrix[1][1], matrix[2][1]],
275
- [matrix[0][2], matrix[1][2], matrix[2][2]],
276
- ];
277
- // Scale each row of a 3x3 matrix by the corresponding element of a Vec3.
278
- // Used to scale lattice vectors by supercell factors.
279
- export function scale_lattice_matrix(orig_matrix, scaling_factors) {
280
- const [nx, ny, nz] = scaling_factors;
281
- const [a, b, c] = orig_matrix;
282
- return [
283
- [a[0] * nx, a[1] * nx, a[2] * nx],
284
- [b[0] * ny, b[1] * ny, b[2] * ny],
285
- [c[0] * nz, c[1] * nz, c[2] * nz],
286
- ];
287
- }
288
- const create_cart_to_frac_matrix = (lattice) => matrix_inverse_3x3(transpose_3x3_matrix(lattice));
289
- // Curried fractional→Cartesian converter (caches transposed matrix)
290
- export const create_frac_to_cart = (lattice) => {
291
- const transposed = transpose_3x3_matrix(lattice);
292
- return (frac) => mat3x3_vec3_multiply(transposed, frac);
293
- };
294
- // Curried Cartesian→fractional converter (caches inverse transpose)
295
- export const create_cart_to_frac = (lattice) => {
296
- const cart_to_frac_mat = create_cart_to_frac_matrix(lattice);
297
- return (cart) => mat3x3_vec3_multiply(cart_to_frac_mat, cart);
298
- };
299
- export const create_lattice_converters = (lattice) => {
300
- const cart_to_frac_mat = create_cart_to_frac_matrix(lattice);
301
- return {
302
- cart_to_frac: (cart) => mat3x3_vec3_multiply(cart_to_frac_mat, cart),
303
- frac_to_cart: create_frac_to_cart(lattice),
304
- reciprocal_axis_norms: cart_to_frac_mat.map((row) => Math.hypot(...row)),
305
- };
306
- };
307
- // Convert unit cell parameters to lattice matrix (crystallographic convention)
308
- export function cell_to_lattice_matrix(a, b, c, alpha, beta, gamma) {
309
- // Convert angles to radians
310
- const alpha_rad = alpha * DEG_TO_RAD;
311
- const beta_rad = beta * DEG_TO_RAD;
312
- const gamma_rad = gamma * DEG_TO_RAD;
313
- const cos_alpha = Math.cos(alpha_rad);
314
- const cos_beta = Math.cos(beta_rad);
315
- const cos_gamma = Math.cos(gamma_rad);
316
- const sin_gamma = Math.sin(gamma_rad);
317
- // Calculate volume factor for triclinic system
318
- const vol_factor = Math.sqrt(1 - cos_alpha ** 2 - cos_beta ** 2 - cos_gamma ** 2 + 2 * cos_alpha * cos_beta * cos_gamma);
319
- // Standard crystallographic lattice vectors
320
- const c_x = c * cos_beta;
321
- const c_y = (c * (cos_alpha - cos_beta * cos_gamma)) / sin_gamma;
322
- const c_z = (c * vol_factor) / sin_gamma;
323
- return [
324
- [a, 0, 0],
325
- [b * cos_gamma, b * sin_gamma, 0],
326
- [c_x, c_y, c_z],
327
- ];
328
- }
329
- export function det_3x3(matrix) {
330
- // |A| = a(ei − fh) − b(di − fg) + c(dh − eg)
331
- // where matrix = [[a, b, c], [d, e, f], [g, h, i]]
332
- const [[m00, m01, m02], [m10, m11, m12], [m20, m21, m22]] = matrix;
333
- return (m00 * (m11 * m22 - m12 * m21) -
334
- m01 * (m10 * m22 - m12 * m20) +
335
- m02 * (m10 * m21 - m11 * m20));
336
- }
337
- export function get_coefficient_of_variation(values) {
338
- if (values.length <= 1)
339
- return 0;
340
- const mean = values.reduce((sum, val) => sum + val, 0) / values.length;
341
- const variance = values.reduce((sum, val) => sum + (val - mean) ** 2, 0) / values.length;
342
- return Math.abs(mean) > 1e-10 ? Math.sqrt(variance) / Math.abs(mean) : Math.sqrt(variance);
343
- }
344
- // Compute 4x4 determinant (used for 4D barycentric coordinates)
345
- export function det_4x4(matrix) {
346
- const [a_row, b_row, c_row, d_row] = matrix;
347
- const [a0, a1, a2, a3] = a_row;
348
- const [b0, b1, b2, b3] = b_row;
349
- const [c0, c1, c2, c3] = c_row;
350
- const [d0, d1, d2, d3] = d_row;
351
- return (a0 * (b1 * (c2 * d3 - c3 * d2) - b2 * (c1 * d3 - c3 * d1) + b3 * (c1 * d2 - c2 * d1)) -
352
- a1 * (b0 * (c2 * d3 - c3 * d2) - b2 * (c0 * d3 - c3 * d0) + b3 * (c0 * d2 - c2 * d0)) +
353
- a2 * (b0 * (c1 * d3 - c3 * d1) - b1 * (c0 * d3 - c3 * d0) + b3 * (c0 * d1 - c1 * d0)) -
354
- a3 * (b0 * (c1 * d2 - c2 * d1) - b1 * (c0 * d2 - c2 * d0) + b2 * (c0 * d1 - c1 * d0)));
355
- }
356
- // Compute NxN determinant using LU decomposition with partial pivoting
357
- // More numerically stable than cofactor expansion for N > 4
358
- // Returns 0 for singular/near-singular matrices (pivot < EPS ≈ 1e-10)
359
- export function det_nxn(matrix) {
360
- const mat_size = matrix.length;
361
- if (mat_size === 0)
362
- return 1;
363
- if (!matrix.every((row) => row.length === mat_size)) {
364
- throw new Error(`det_nxn requires a square matrix`);
365
- }
366
- // Fast paths for small matrices
367
- if (mat_size === 1)
368
- return matrix[0][0];
369
- if (mat_size === 2)
370
- return matrix[0][0] * matrix[1][1] - matrix[0][1] * matrix[1][0];
371
- if (mat_size === 3)
372
- return det_3x3(matrix);
373
- if (mat_size === 4)
374
- return det_4x4(matrix);
375
- // LU decomposition with partial pivoting
376
- // Create a working copy to avoid mutating input
377
- const lu = matrix.map((row) => [...row]);
378
- let swaps = 0;
379
- for (let col = 0; col < mat_size; col++) {
380
- // Find pivot (largest absolute value in column)
381
- let [max_row, max_val] = [col, Math.abs(lu[col][col])];
382
- for (let row = col + 1; row < mat_size; row++) {
383
- const val = Math.abs(lu[row][col]);
384
- if (val > max_val) {
385
- max_val = val;
386
- max_row = row;
387
- }
388
- }
389
- // Singular matrix (or nearly so)
390
- if (max_val < EPS)
391
- return 0;
392
- // Swap rows if needed
393
- if (max_row !== col) {
394
- ;
395
- [lu[col], lu[max_row]] = [lu[max_row], lu[col]];
396
- swaps++;
397
- }
398
- // Eliminate below pivot
399
- const pivot = lu[col][col];
400
- for (let row = col + 1; row < mat_size; row++) {
401
- const factor = lu[row][col] / pivot;
402
- lu[row][col] = 0;
403
- for (let k = col + 1; k < mat_size; k++) {
404
- lu[row][k] -= factor * lu[col][k];
405
- }
406
- }
407
- }
408
- // Determinant is product of diagonal elements × (-1)^swaps
409
- let det = swaps % 2 === 0 ? 1 : -1;
410
- for (let idx = 0; idx < mat_size; idx++) {
411
- det *= lu[idx][idx];
412
- }
413
- return det;
414
- }
415
- // 3D cross product
416
- export const cross_3d = (vec1, vec2) => [
417
- vec1[1] * vec2[2] - vec1[2] * vec2[1],
418
- vec1[2] * vec2[0] - vec1[0] * vec2[2],
419
- vec1[0] * vec2[1] - vec1[1] * vec2[0],
420
- ];
421
- // Scalar linear interpolation
422
- export const lerp = (start, end, t) => start + t * (end - start);
423
- // Vec3 linear interpolation
424
- export const lerp_vec3 = (start, end, t) => [
425
- start[0] + t * (end[0] - start[0]),
426
- start[1] + t * (end[1] - start[1]),
427
- start[2] + t * (end[2] - start[2]),
428
- ];
429
- // Centered fractional part: offset from nearest integer, returns value in [-0.5, 0.5)
430
- // Useful for wrapping coordinates to first Brillouin zone or similar periodic domains
431
- export const centered_frac = (val) => {
432
- let wrapped = val - Math.round(val);
433
- // Handle floating point edge cases at boundaries (range is [-0.5, 0.5), exclusive at +0.5)
434
- if (wrapped < -0.5)
435
- wrapped += 1;
436
- if (wrapped >= 0.5)
437
- wrapped -= 1;
438
- return wrapped || 0; // normalize -0 to 0
439
- };
440
- // Element-wise equality check for two optional Vec3s.
441
- // Returns true if both are the same reference, or both are defined with equal components.
442
- export const vecs_equal = (vec_a, vec_b) => vec_a === vec_b ||
443
- (!!vec_a &&
444
- !!vec_b &&
445
- vec_a[0] === vec_b[0] &&
446
- vec_a[1] === vec_b[1] &&
447
- vec_a[2] === vec_b[2]);
448
- // Normalize a Vec3 to unit length, returns zero vector if input is zero
449
- export function normalize_vec3(vec, fallback) {
450
- const len = Math.hypot(vec[0], vec[1], vec[2]);
451
- if (len < EPS)
452
- return fallback ?? [0, 0, 0];
453
- return [vec[0] / len, vec[1] / len, vec[2] / len];
454
- }
455
- // Compute orthonormal basis vectors in a plane perpendicular to `normal`.
456
- // Uses Gram-Schmidt orthogonalization + cross product.
457
- export function compute_in_plane_basis(normal) {
458
- let ref_vec = [1, 0, 0];
459
- if (Math.abs(normal[0]) > 0.9)
460
- ref_vec = [0, 1, 0];
461
- const dot_nr = dot(normal, ref_vec);
462
- const u_raw = [
463
- ref_vec[0] - dot_nr * normal[0],
464
- ref_vec[1] - dot_nr * normal[1],
465
- ref_vec[2] - dot_nr * normal[2],
466
- ];
467
- const u_vec = normalize_vec3(u_raw, [0, 1, 0]);
468
- const v_vec = cross_3d(normal, u_vec);
469
- return [u_vec, v_vec]; // u, v basis vectors
470
- }
471
- // Check whether N 3D points all lie on the same plane within tolerance.
472
- // Fewer than 3 points are trivially coplanar.
473
- // Uses cross product to find a plane normal from non-collinear edges,
474
- // then checks all remaining points have zero distance to that plane.
475
- export function are_coplanar(points, tolerance = 1e-6) {
476
- if (points.length < 3)
477
- return true;
478
- const origin = points[0];
479
- // Find first pair of edges from origin that are not collinear
480
- let normal = null;
481
- for (let idx = 1; idx < points.length - 1; idx++) {
482
- const edge_a = [
483
- points[idx][0] - origin[0],
484
- points[idx][1] - origin[1],
485
- points[idx][2] - origin[2],
486
- ];
487
- for (let jdx = idx + 1; jdx < points.length; jdx++) {
488
- const edge_b = [
489
- points[jdx][0] - origin[0],
490
- points[jdx][1] - origin[1],
491
- points[jdx][2] - origin[2],
492
- ];
493
- const cross = cross_3d(edge_a, edge_b);
494
- const len = Math.hypot(cross[0], cross[1], cross[2]);
495
- if (len > tolerance) {
496
- normal = [cross[0] / len, cross[1] / len, cross[2] / len];
497
- break;
498
- }
499
- }
500
- if (normal)
501
- break;
502
- }
503
- // All edges are collinear -> all points lie on a line -> coplanar
504
- if (!normal)
505
- return true;
506
- const plane_d = dot(normal, origin);
507
- for (let idx = 1; idx < points.length; idx++) {
508
- const dist = Math.abs(dot(normal, points[idx]) - plane_d);
509
- if (dist > tolerance)
510
- return false;
511
- }
512
- return true;
513
- }
514
- // Merge coplanar adjacent triangles in a flat non-indexed position array.
515
- // Takes 9 floats per triangle (3 vertices x 3 coords), groups adjacent coplanar
516
- // triangles via union-find, then re-triangulates each group with fan triangulation
517
- // to eliminate internal diagonal edges.
518
- export function merge_coplanar_triangles(positions, tolerance = 1e-4) {
519
- const n_triangles = Math.floor(positions.length / 9);
520
- if (n_triangles === 0)
521
- return new Float32Array(positions);
522
- const tri_planes = [];
523
- for (let tri_idx = 0; tri_idx < n_triangles; tri_idx++) {
524
- const base = tri_idx * 9;
525
- const va = [positions[base], positions[base + 1], positions[base + 2]];
526
- const vb = [positions[base + 3], positions[base + 4], positions[base + 5]];
527
- const vc = [positions[base + 6], positions[base + 7], positions[base + 8]];
528
- const edge_ab = [vb[0] - va[0], vb[1] - va[1], vb[2] - va[2]];
529
- const edge_ac = [vc[0] - va[0], vc[1] - va[1], vc[2] - va[2]];
530
- const raw_normal = cross_3d(edge_ab, edge_ac);
531
- const len = Math.hypot(raw_normal[0], raw_normal[1], raw_normal[2]);
532
- if (len < tolerance) {
533
- tri_planes.push({
534
- verts: [va, vb, vc],
535
- normal: [0, 0, 0],
536
- plane_d: 0,
537
- degenerate: true,
538
- });
539
- continue;
540
- }
541
- // Normalize and canonicalize: first non-zero component must be positive
542
- let normal = [raw_normal[0] / len, raw_normal[1] / len, raw_normal[2] / len];
543
- const CANON_EPS = 1e-12;
544
- const first_nonzero = Math.abs(normal[0]) > CANON_EPS
545
- ? normal[0]
546
- : Math.abs(normal[1]) > CANON_EPS
547
- ? normal[1]
548
- : normal[2];
549
- if (first_nonzero < 0)
550
- normal = [-normal[0], -normal[1], -normal[2]];
551
- const plane_d = dot(normal, va);
552
- tri_planes.push({ verts: [va, vb, vc], normal, plane_d, degenerate: false });
553
- }
554
- // === Step 2: Build adjacency via edge hash map ===
555
- // Quantize vertex to integer grid for hashing (only used for equality, not coords)
556
- const vert_key = (v) => `${Math.round(v[0] / tolerance)},${Math.round(v[1] / tolerance)},${Math.round(v[2] / tolerance)}`;
557
- const edge_key = (va, vb) => {
558
- const ka = vert_key(va);
559
- const kb = vert_key(vb);
560
- return ka < kb ? `${ka}|${kb}` : `${kb}|${ka}`;
561
- };
562
- // Map edge -> list of triangle indices sharing that edge
563
- const edge_to_tris = new Map();
564
- for (let tri_idx = 0; tri_idx < n_triangles; tri_idx++) {
565
- const { verts, degenerate } = tri_planes[tri_idx];
566
- if (degenerate)
567
- continue;
568
- const edges = [
569
- edge_key(verts[0], verts[1]),
570
- edge_key(verts[1], verts[2]),
571
- edge_key(verts[0], verts[2]),
572
- ];
573
- for (const ek of edges) {
574
- const existing = edge_to_tris.get(ek);
575
- if (existing)
576
- existing.push(tri_idx);
577
- else
578
- edge_to_tris.set(ek, [tri_idx]);
579
- }
580
- }
581
- // === Step 3: Union-Find grouping of coplanar adjacent triangles ===
582
- const parent = new Int32Array(n_triangles);
583
- const rank = new Int32Array(n_triangles);
584
- for (let idx = 0; idx < n_triangles; idx++)
585
- parent[idx] = idx;
586
- const find = (x) => {
587
- while (parent[x] !== x) {
588
- parent[x] = parent[parent[x]]; // path compression
589
- x = parent[x];
590
- }
591
- return x;
592
- };
593
- const union = (a, b) => {
594
- const ra = find(a), rb = find(b);
595
- if (ra === rb)
596
- return;
597
- if (rank[ra] < rank[rb])
598
- parent[ra] = rb;
599
- else if (rank[ra] > rank[rb])
600
- parent[rb] = ra;
601
- else {
602
- parent[rb] = ra;
603
- rank[ra]++;
604
- }
605
- };
606
- for (const tri_list of edge_to_tris.values()) {
607
- if (tri_list.length !== 2)
608
- continue;
609
- const [idx_a, idx_b] = tri_list;
610
- const pa = tri_planes[idx_a];
611
- const pb = tri_planes[idx_b];
612
- if (pa.degenerate || pb.degenerate)
613
- continue;
614
- // Check coplanarity: same canonical normal direction AND same plane distance
615
- const normal_dot = pa.normal[0] * pb.normal[0] + pa.normal[1] * pb.normal[1] + pa.normal[2] * pb.normal[2];
616
- if (Math.abs(normal_dot) < 1 - tolerance)
617
- continue;
618
- if (Math.abs(pa.plane_d - pb.plane_d) > tolerance)
619
- continue;
620
- union(idx_a, idx_b);
621
- }
622
- // === Step 4: Collect groups ===
623
- const groups = new Map();
624
- for (let idx = 0; idx < n_triangles; idx++) {
625
- const root = find(idx);
626
- const group = groups.get(root);
627
- if (group)
628
- group.push(idx);
629
- else
630
- groups.set(root, [idx]);
631
- }
632
- // === Step 5: Merge each group and re-triangulate ===
633
- const output = [];
634
- // Push a triangle's 3 vertices (9 floats) to the output
635
- const emit_tri = (va, vb, vc) => {
636
- output.push(va[0], va[1], va[2], vb[0], vb[1], vb[2], vc[0], vc[1], vc[2]);
637
- };
638
- const emit_original = (members) => {
639
- for (const tri_idx of members) {
640
- const { verts } = tri_planes[tri_idx];
641
- emit_tri(verts[0], verts[1], verts[2]);
642
- }
643
- };
644
- for (const members of groups.values()) {
645
- if (members.length === 1) {
646
- emit_original(members);
647
- continue;
648
- }
649
- const { normal } = tri_planes[members[0]];
650
- // Collect all unique vertices from the group
651
- const seen_keys = new Map();
652
- for (const tri_idx of members) {
653
- for (const vert of tri_planes[tri_idx].verts) {
654
- const key = vert_key(vert);
655
- if (!seen_keys.has(key))
656
- seen_keys.set(key, vert);
657
- }
658
- }
659
- const unique_verts = [...seen_keys.values()];
660
- if (unique_verts.length < 3) {
661
- emit_original(members);
662
- continue;
663
- }
664
- // Project to 2D using in-plane basis
665
- const [u_vec, v_vec] = compute_in_plane_basis(normal);
666
- const pts_2d = unique_verts.map((vertex) => [dot(u_vec, vertex), dot(v_vec, vertex)]);
667
- const hull = convex_hull_2d(pts_2d);
668
- if (hull.length < 3) {
669
- emit_original(members);
670
- continue;
671
- }
672
- // Map 2D hull vertices back to nearest 3D vertex
673
- const hull_3d = hull.map((pt) => {
674
- let best_dist = Infinity;
675
- let best_idx = 0;
676
- for (let idx = 0; idx < pts_2d.length; idx++) {
677
- const du = pts_2d[idx][0] - pt[0];
678
- const dv = pts_2d[idx][1] - pt[1];
679
- const dist = du * du + dv * dv;
680
- if (dist < best_dist) {
681
- best_dist = dist;
682
- best_idx = idx;
683
- }
684
- }
685
- return unique_verts[best_idx];
686
- });
687
- // Fan-triangulate from hull vertex 0
688
- for (let idx = 1; idx < hull_3d.length - 1; idx++) {
689
- emit_tri(hull_3d[0], hull_3d[idx], hull_3d[idx + 1]);
690
- }
691
- }
692
- return new Float32Array(output);
693
- }
694
- // Compute axis-aligned bounding box of Vec3 vertices
695
- export function compute_bounding_box(vertices) {
696
- if (vertices.length === 0) {
697
- return { min: [0, 0, 0], max: [0, 0, 0] };
698
- }
699
- const min = [...vertices[0]];
700
- const max = [...vertices[0]];
701
- for (const vert of vertices) {
702
- if (vert[0] < min[0])
703
- min[0] = vert[0];
704
- if (vert[1] < min[1])
705
- min[1] = vert[1];
706
- if (vert[2] < min[2])
707
- min[2] = vert[2];
708
- if (vert[0] > max[0])
709
- max[0] = vert[0];
710
- if (vert[1] > max[1])
711
- max[1] = vert[1];
712
- if (vert[2] > max[2])
713
- max[2] = vert[2];
714
- }
715
- return { min, max };
716
- }
717
- // Check if a matrix is square with dimension NxN
718
- export function is_square_matrix(matrix, dim) {
719
- if (!Array.isArray(matrix))
720
- return false;
721
- if (matrix.length !== dim)
722
- return false;
723
- return matrix.every((row) => Array.isArray(row) && row.length === dim);
724
- }
725
- // --- 2D Geometry Utilities ---
726
- // Point-in-polygon test using ray casting algorithm
727
- // Returns true if point (x, y) is inside the polygon defined by vertices
728
- export function point_in_polygon(point_x, point_y, vertices) {
729
- if (vertices.length < 3)
730
- return false;
731
- let [inside, prev_idx] = [false, vertices.length - 1];
732
- for (let idx = 0; idx < vertices.length; idx++) {
733
- const [x_i, y_i] = vertices[idx];
734
- const [x_j, y_j] = vertices[prev_idx];
735
- // Check if horizontal ray from point crosses this edge
736
- if (y_i !== y_j && y_i > point_y !== y_j > point_y) {
737
- const x_intersect = ((x_j - x_i) * (point_y - y_i)) / (y_j - y_i) + x_i;
738
- if (point_x < x_intersect)
739
- inside = !inside;
740
- }
741
- prev_idx = idx;
742
- }
743
- return inside;
744
- }
745
- // Compute axis-aligned bounding box of 2D vertices
746
- export function compute_bounding_box_2d(vertices) {
747
- if (vertices.length === 0) {
748
- return { min: [0, 0], max: [0, 0], width: 0, height: 0 };
749
- }
750
- let [min_x, min_y] = vertices[0];
751
- let [max_x, max_y] = vertices[0];
752
- for (const [x, y] of vertices) {
753
- if (x < min_x)
754
- min_x = x;
755
- if (x > max_x)
756
- max_x = x;
757
- if (y < min_y)
758
- min_y = y;
759
- if (y > max_y)
760
- max_y = y;
761
- }
762
- const width = max_x - min_x;
763
- const height = max_y - min_y;
764
- return { min: [min_x, min_y], max: [max_x, max_y], width, height };
765
- }
766
- // Calculate true geometric centroid of a polygon using shoelace formula
767
- // Falls back to vertex average for degenerate cases (< 3 vertices or zero area)
768
- export function polygon_centroid(vertices) {
769
- if (vertices.length === 0)
770
- return [0, 0];
771
- if (vertices.length < 3) {
772
- const sum_x = vertices.reduce((acc, [x]) => acc + x, 0);
773
- const sum_y = vertices.reduce((acc, [, y]) => acc + y, 0);
774
- return [sum_x / vertices.length, sum_y / vertices.length];
775
- }
776
- let [signed_area, cx, cy] = [0, 0, 0];
777
- for (let idx = 0; idx < vertices.length; idx++) {
778
- const [x0, y0] = vertices[idx];
779
- const [x1, y1] = vertices[(idx + 1) % vertices.length];
780
- const cross = x0 * y1 - x1 * y0;
781
- signed_area += cross;
782
- cx += (x0 + x1) * cross;
783
- cy += (y0 + y1) * cross;
784
- }
785
- signed_area *= 0.5;
786
- // Fall back to vertex average for degenerate polygons
787
- if (Math.abs(signed_area) < EPS) {
788
- const sum_x = vertices.reduce((acc, [x]) => acc + x, 0);
789
- const sum_y = vertices.reduce((acc, [, y]) => acc + y, 0);
790
- return [sum_x / vertices.length, sum_y / vertices.length];
791
- }
792
- const factor = 1 / (6 * signed_area);
793
- return [cx * factor, cy * factor];
794
- }
795
- // Solve linear system Ax = b via LU decomposition with partial pivoting.
796
- // Returns null if the system is singular (no unique solution).
797
- // Fast-paths for 2x2 (Cramer's rule) and 3x3 (matrix inverse).
798
- export function solve_linear_system(A, // NxN coefficient matrix
799
- b) {
800
- const n = A.length;
801
- if (n === 0 || b.length !== n || !A.every((row) => row.length === n))
802
- return null;
803
- // 2x2 fast path via Cramer's rule
804
- if (n === 2) {
805
- const det = A[0][0] * A[1][1] - A[0][1] * A[1][0];
806
- if (Math.abs(det) < EPS)
807
- return null;
808
- return [(b[0] * A[1][1] - b[1] * A[0][1]) / det, (A[0][0] * b[1] - A[1][0] * b[0]) / det];
809
- }
810
- // 3x3 fast path via matrix inverse
811
- if (n === 3) {
812
- const det = det_3x3(A);
813
- if (Math.abs(det) < EPS)
814
- return null;
815
- const inv = matrix_inverse_3x3(A);
816
- return mat3x3_vec3_multiply(inv, b);
817
- }
818
- // General NxN: LU decomposition with partial pivoting + forward/back substitution
819
- const lu = A.map((row) => [...row]);
820
- const perm = Array.from({ length: n }, (_, idx) => idx);
821
- for (let col = 0; col < n; col++) {
822
- // Find pivot
823
- let [max_row, max_val] = [col, Math.abs(lu[col][col])];
824
- for (let row = col + 1; row < n; row++) {
825
- const val = Math.abs(lu[row][col]);
826
- if (val > max_val)
827
- [max_val, max_row] = [val, row];
828
- }
829
- if (max_val < EPS)
830
- return null; // singular
831
- // Swap rows
832
- if (max_row !== col) {
833
- ;
834
- [lu[col], lu[max_row]] = [lu[max_row], lu[col]];
835
- [perm[col], perm[max_row]] = [perm[max_row], perm[col]];
836
- }
837
- // Eliminate below pivot
838
- const pivot = lu[col][col];
839
- for (let row = col + 1; row < n; row++) {
840
- const factor = lu[row][col] / pivot;
841
- lu[row][col] = factor; // store L factor in lower triangle
842
- for (let k = col + 1; k < n; k++) {
843
- lu[row][k] -= factor * lu[col][k];
844
- }
845
- }
846
- }
847
- // Apply permutation to b
848
- const pb = perm.map((idx) => b[idx]);
849
- // Forward substitution (Ly = Pb)
850
- for (let row = 1; row < n; row++) {
851
- for (let col = 0; col < row; col++) {
852
- pb[row] -= lu[row][col] * pb[col];
853
- }
854
- }
855
- // Back substitution (Ux = y)
856
- const x = Array.from({ length: n }).fill(0);
857
- for (let row = n - 1; row >= 0; row--) {
858
- let sum = pb[row];
859
- for (let col = row + 1; col < n; col++) {
860
- sum -= lu[row][col] * x[col];
861
- }
862
- x[row] = sum / lu[row][row];
863
- }
864
- return x;
865
- }
866
- // Full 2D convex hull via Andrew's monotone chain algorithm.
867
- // Returns vertices in counter-clockwise order.
868
- export function convex_hull_2d(points) {
869
- if (points.length < 3)
870
- return [...points];
871
- const sorted = points.toSorted((a, b) => a[0] - b[0] || a[1] - b[1]);
872
- const cross = (o, a, b) => (a[0] - o[0]) * (b[1] - o[1]) - (a[1] - o[1]) * (b[0] - o[0]);
873
- // Lower hull
874
- const lower = [];
875
- for (const pt of sorted) {
876
- while (lower.length >= 2 &&
877
- cross(lower[lower.length - 2], lower[lower.length - 1], pt) <= 0) {
878
- lower.pop();
879
- }
880
- lower.push(pt);
881
- }
882
- // Upper hull
883
- const upper = [];
884
- for (let idx = sorted.length - 1; idx >= 0; idx--) {
885
- const pt = sorted[idx];
886
- while (upper.length >= 2 &&
887
- cross(upper[upper.length - 2], upper[upper.length - 1], pt) <= 0) {
888
- upper.pop();
889
- }
890
- upper.push(pt);
891
- }
892
- // Remove last point of each half (it's the first point of the other)
893
- lower.pop();
894
- upper.pop();
895
- return [...lower, ...upper];
896
- }