react-cheminfo 0.11.0 → 0.12.0

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 (2175) hide show
  1. package/README.md +25 -22
  2. package/bin/check-deploy.mjs +132 -0
  3. package/bin/check-tokens.mjs +16 -29
  4. package/bin/cli.mjs +43 -0
  5. package/lib/about/core/about.d.ts +27 -0
  6. package/lib/about/core/about.d.ts.map +1 -1
  7. package/lib/about/core/about.js +3 -0
  8. package/lib/about/core/about.js.map +1 -1
  9. package/lib/about/core/index.d.ts +3 -1
  10. package/lib/about/core/index.d.ts.map +1 -1
  11. package/lib/about/core/index.js +1 -0
  12. package/lib/about/core/index.js.map +1 -1
  13. package/lib/about/core/providers.d.ts +31 -0
  14. package/lib/about/core/providers.d.ts.map +1 -0
  15. package/lib/about/core/providers.js +28 -0
  16. package/lib/about/core/providers.js.map +1 -0
  17. package/lib/about/ui/AboutCitations.d.ts +4 -2
  18. package/lib/about/ui/AboutCitations.d.ts.map +1 -1
  19. package/lib/about/ui/AboutCitations.js +6 -20
  20. package/lib/about/ui/AboutCitations.js.map +1 -1
  21. package/lib/about/ui/AboutPage.d.ts +11 -3
  22. package/lib/about/ui/AboutPage.d.ts.map +1 -1
  23. package/lib/about/ui/AboutPage.js +15 -5
  24. package/lib/about/ui/AboutPage.js.map +1 -1
  25. package/lib/about/ui/AboutProvidedBy.d.ts +18 -0
  26. package/lib/about/ui/AboutProvidedBy.d.ts.map +1 -0
  27. package/lib/about/ui/AboutProvidedBy.js +81 -0
  28. package/lib/about/ui/AboutProvidedBy.js.map +1 -0
  29. package/lib/about/ui/index.d.ts +2 -0
  30. package/lib/about/ui/index.d.ts.map +1 -1
  31. package/lib/about/ui/index.js +1 -0
  32. package/lib/about/ui/index.js.map +1 -1
  33. package/lib/capsule/ui/CapsuleFilter.d.ts +48 -8
  34. package/lib/capsule/ui/CapsuleFilter.d.ts.map +1 -1
  35. package/lib/capsule/ui/CapsuleFilter.js +43 -12
  36. package/lib/capsule/ui/CapsuleFilter.js.map +1 -1
  37. package/lib/capsule/ui/index.d.ts +1 -1
  38. package/lib/capsule/ui/index.d.ts.map +1 -1
  39. package/lib/capsule/ui/index.js.map +1 -1
  40. package/lib/chart/core/chartAxisPair.d.ts +33 -0
  41. package/lib/chart/core/chartAxisPair.d.ts.map +1 -0
  42. package/lib/chart/core/chartAxisPair.js +35 -0
  43. package/lib/chart/core/chartAxisPair.js.map +1 -0
  44. package/lib/chart/core/chartAxisScale.d.ts.map +1 -1
  45. package/lib/chart/core/chartAxisScale.js +4 -9
  46. package/lib/chart/core/chartAxisScale.js.map +1 -1
  47. package/lib/chart/core/chartBins.d.ts.map +1 -1
  48. package/lib/chart/core/chartBins.js +2 -9
  49. package/lib/chart/core/chartBins.js.map +1 -1
  50. package/lib/chart/core/chartGroups.d.ts +16 -0
  51. package/lib/chart/core/chartGroups.d.ts.map +1 -0
  52. package/lib/chart/core/chartGroups.js +22 -0
  53. package/lib/chart/core/chartGroups.js.map +1 -0
  54. package/lib/chart/core/chartLabels.d.ts.map +1 -1
  55. package/lib/chart/core/chartLabels.js +3 -8
  56. package/lib/chart/core/chartLabels.js.map +1 -1
  57. package/lib/chart/core/chartPalette.d.ts +2 -2
  58. package/lib/chart/core/chartPalette.d.ts.map +1 -1
  59. package/lib/chart/core/chartPalette.js +4 -4
  60. package/lib/chart/core/chartPalette.js.map +1 -1
  61. package/lib/chart/core/chartScale.d.ts +12 -0
  62. package/lib/chart/core/chartScale.d.ts.map +1 -1
  63. package/lib/chart/core/chartScale.js +15 -0
  64. package/lib/chart/core/chartScale.js.map +1 -1
  65. package/lib/chart/core/matrix.d.ts +9 -0
  66. package/lib/chart/core/matrix.d.ts.map +1 -1
  67. package/lib/chart/core/matrix.js +23 -0
  68. package/lib/chart/core/matrix.js.map +1 -1
  69. package/lib/chart/ui/ChartAxis.js +3 -3
  70. package/lib/chart/ui/ChartAxis.js.map +1 -1
  71. package/lib/chart/ui/ChartFrame.d.ts +12 -0
  72. package/lib/chart/ui/ChartFrame.d.ts.map +1 -1
  73. package/lib/chart/ui/ChartFrame.js +9 -26
  74. package/lib/chart/ui/ChartFrame.js.map +1 -1
  75. package/lib/chart/ui/ChartSeriesMarks.d.ts.map +1 -1
  76. package/lib/chart/ui/ChartSeriesMarks.js +6 -6
  77. package/lib/chart/ui/ChartSeriesMarks.js.map +1 -1
  78. package/lib/chart/ui/ChartTrackingLayer.d.ts.map +1 -1
  79. package/lib/chart/ui/ChartTrackingLayer.js +2 -2
  80. package/lib/chart/ui/ChartTrackingLayer.js.map +1 -1
  81. package/lib/chart/ui/TrackedLineChart.d.ts +6 -1
  82. package/lib/chart/ui/TrackedLineChart.d.ts.map +1 -1
  83. package/lib/chart/ui/TrackedLineChart.js +2 -2
  84. package/lib/chart/ui/TrackedLineChart.js.map +1 -1
  85. package/lib/chart/ui/TrackedStickChart.d.ts +5 -1
  86. package/lib/chart/ui/TrackedStickChart.d.ts.map +1 -1
  87. package/lib/chart/ui/TrackedStickChart.js +2 -2
  88. package/lib/chart/ui/TrackedStickChart.js.map +1 -1
  89. package/lib/chart/ui/chartFrameGeometry.d.ts +19 -0
  90. package/lib/chart/ui/chartFrameGeometry.d.ts.map +1 -0
  91. package/lib/chart/ui/chartFrameGeometry.js +41 -0
  92. package/lib/chart/ui/chartFrameGeometry.js.map +1 -0
  93. package/lib/chart/ui/index.d.ts +3 -1
  94. package/lib/chart/ui/index.d.ts.map +1 -1
  95. package/lib/chart/ui/index.js +1 -0
  96. package/lib/chart/ui/index.js.map +1 -1
  97. package/lib/chart/ui/stickChartModel.d.ts +3 -12
  98. package/lib/chart/ui/stickChartModel.d.ts.map +1 -1
  99. package/lib/chart/ui/stickChartModel.js +19 -21
  100. package/lib/chart/ui/stickChartModel.js.map +1 -1
  101. package/lib/chart/ui/useWheelZoom.d.ts +2 -1
  102. package/lib/chart/ui/useWheelZoom.d.ts.map +1 -1
  103. package/lib/chart/ui/useWheelZoom.js +26 -45
  104. package/lib/chart/ui/useWheelZoom.js.map +1 -1
  105. package/lib/chart/ui/wheelDwell.d.ts +77 -0
  106. package/lib/chart/ui/wheelDwell.d.ts.map +1 -0
  107. package/lib/chart/ui/wheelDwell.js +85 -0
  108. package/lib/chart/ui/wheelDwell.js.map +1 -0
  109. package/lib/chrome/ui/NavLink.d.ts.map +1 -1
  110. package/lib/chrome/ui/NavLink.js +5 -2
  111. package/lib/chrome/ui/NavLink.js.map +1 -1
  112. package/lib/chrome/ui/NavMenuButton.d.ts +6 -0
  113. package/lib/chrome/ui/NavMenuButton.d.ts.map +1 -1
  114. package/lib/chrome/ui/NavMenuButton.js +10 -3
  115. package/lib/chrome/ui/NavMenuButton.js.map +1 -1
  116. package/lib/chrome/ui/SiteHeader.d.ts +10 -0
  117. package/lib/chrome/ui/SiteHeader.d.ts.map +1 -1
  118. package/lib/chrome/ui/SiteHeader.js +7 -2
  119. package/lib/chrome/ui/SiteHeader.js.map +1 -1
  120. package/lib/chrome/ui/navItem.d.ts +5 -3
  121. package/lib/chrome/ui/navItem.d.ts.map +1 -1
  122. package/lib/chrome/ui/navItem.js.map +1 -1
  123. package/lib/citation/core/index.d.ts +1 -0
  124. package/lib/citation/core/index.d.ts.map +1 -1
  125. package/lib/citation/core/index.js +1 -0
  126. package/lib/citation/core/index.js.map +1 -1
  127. package/lib/citation/core/openchemlibPaper.d.ts +10 -0
  128. package/lib/citation/core/openchemlibPaper.d.ts.map +1 -0
  129. package/lib/citation/core/openchemlibPaper.js +29 -0
  130. package/lib/citation/core/openchemlibPaper.js.map +1 -0
  131. package/lib/citation/core/platformPaper.d.ts +2 -2
  132. package/lib/citation/core/platformPaper.js +2 -2
  133. package/lib/clipboard/core/clipboardItem.d.ts +13 -0
  134. package/lib/clipboard/core/clipboardItem.d.ts.map +1 -0
  135. package/lib/clipboard/core/clipboardItem.js +26 -0
  136. package/lib/clipboard/core/clipboardItem.js.map +1 -0
  137. package/lib/clipboard/core/index.d.ts +3 -0
  138. package/lib/clipboard/core/index.d.ts.map +1 -1
  139. package/lib/clipboard/core/index.js +1 -0
  140. package/lib/clipboard/core/index.js.map +1 -1
  141. package/lib/clipboard/core/writeBlobToClipboard.d.ts +23 -0
  142. package/lib/clipboard/core/writeBlobToClipboard.d.ts.map +1 -0
  143. package/lib/clipboard/core/writeBlobToClipboard.js +29 -0
  144. package/lib/clipboard/core/writeBlobToClipboard.js.map +1 -0
  145. package/lib/clipboard/core/writeToClipboard.d.ts +22 -7
  146. package/lib/clipboard/core/writeToClipboard.d.ts.map +1 -1
  147. package/lib/clipboard/core/writeToClipboard.js +20 -7
  148. package/lib/clipboard/core/writeToClipboard.js.map +1 -1
  149. package/lib/clipboard/ui/CodeBlock.d.ts +1 -0
  150. package/lib/clipboard/ui/CodeBlock.d.ts.map +1 -1
  151. package/lib/clipboard/ui/CodeBlock.js +5 -11
  152. package/lib/clipboard/ui/CodeBlock.js.map +1 -1
  153. package/lib/clipboard/ui/CopyButton.d.ts +8 -1
  154. package/lib/clipboard/ui/CopyButton.d.ts.map +1 -1
  155. package/lib/clipboard/ui/CopyButton.js +31 -8
  156. package/lib/clipboard/ui/CopyButton.js.map +1 -1
  157. package/lib/clipboard/ui/CopyableValue.d.ts +51 -0
  158. package/lib/clipboard/ui/CopyableValue.d.ts.map +1 -0
  159. package/lib/clipboard/ui/CopyableValue.js +51 -0
  160. package/lib/clipboard/ui/CopyableValue.js.map +1 -0
  161. package/lib/clipboard/ui/copyFeedback.d.ts +38 -0
  162. package/lib/clipboard/ui/copyFeedback.d.ts.map +1 -0
  163. package/lib/clipboard/ui/copyFeedback.js +40 -0
  164. package/lib/clipboard/ui/copyFeedback.js.map +1 -0
  165. package/lib/clipboard/ui/index.d.ts +3 -1
  166. package/lib/clipboard/ui/index.d.ts.map +1 -1
  167. package/lib/clipboard/ui/index.js +1 -0
  168. package/lib/clipboard/ui/index.js.map +1 -1
  169. package/lib/clipboard/ui/useCopyToClipboard.d.ts +23 -7
  170. package/lib/clipboard/ui/useCopyToClipboard.d.ts.map +1 -1
  171. package/lib/clipboard/ui/useCopyToClipboard.js +33 -20
  172. package/lib/clipboard/ui/useCopyToClipboard.js.map +1 -1
  173. package/lib/color/core/hex.d.ts +10 -0
  174. package/lib/color/core/hex.d.ts.map +1 -1
  175. package/lib/color/core/hex.js +19 -3
  176. package/lib/color/core/hex.js.map +1 -1
  177. package/lib/color/core/hsv.d.ts.map +1 -1
  178. package/lib/color/core/hsv.js +4 -10
  179. package/lib/color/core/hsv.js.map +1 -1
  180. package/lib/color/core/index.d.ts +2 -2
  181. package/lib/color/core/index.d.ts.map +1 -1
  182. package/lib/color/core/index.js +2 -2
  183. package/lib/color/core/index.js.map +1 -1
  184. package/lib/color/core/interpolate.d.ts.map +1 -1
  185. package/lib/color/core/interpolate.js +2 -6
  186. package/lib/color/core/interpolate.js.map +1 -1
  187. package/lib/color/core/scale.d.ts +0 -28
  188. package/lib/color/core/scale.d.ts.map +1 -1
  189. package/lib/color/core/scale.js +3 -38
  190. package/lib/color/core/scale.js.map +1 -1
  191. package/lib/color/core/scaleText.d.ts.map +1 -1
  192. package/lib/color/core/scaleText.js +4 -5
  193. package/lib/color/core/scaleText.js.map +1 -1
  194. package/lib/color/ui/ColorScaleBar.d.ts +5 -0
  195. package/lib/color/ui/ColorScaleBar.d.ts.map +1 -1
  196. package/lib/color/ui/ColorScaleBar.js +2 -2
  197. package/lib/color/ui/ColorScaleBar.js.map +1 -1
  198. package/lib/color/ui/ColorScaleEditor.d.ts +5 -0
  199. package/lib/color/ui/ColorScaleEditor.d.ts.map +1 -1
  200. package/lib/color/ui/ColorScaleEditor.js +9 -13
  201. package/lib/color/ui/ColorScaleEditor.js.map +1 -1
  202. package/lib/color/ui/ColorScaleEntry.d.ts +28 -0
  203. package/lib/color/ui/ColorScaleEntry.d.ts.map +1 -0
  204. package/lib/color/ui/ColorScaleEntry.js +28 -0
  205. package/lib/color/ui/ColorScaleEntry.js.map +1 -0
  206. package/lib/color/ui/ColorScaleLegend.d.ts +14 -3
  207. package/lib/color/ui/ColorScaleLegend.d.ts.map +1 -1
  208. package/lib/color/ui/ColorScaleLegend.js +46 -16
  209. package/lib/color/ui/ColorScaleLegend.js.map +1 -1
  210. package/lib/color/ui/ColorScaleSelect.d.ts +5 -0
  211. package/lib/color/ui/ColorScaleSelect.d.ts.map +1 -1
  212. package/lib/color/ui/ColorScaleSelect.js +7 -36
  213. package/lib/color/ui/ColorScaleSelect.js.map +1 -1
  214. package/lib/confirm/ui/ConfirmButton.d.ts +34 -0
  215. package/lib/confirm/ui/ConfirmButton.d.ts.map +1 -0
  216. package/lib/confirm/ui/ConfirmButton.js +32 -0
  217. package/lib/confirm/ui/ConfirmButton.js.map +1 -0
  218. package/lib/confirm/ui/index.d.ts +3 -0
  219. package/lib/confirm/ui/index.d.ts.map +1 -0
  220. package/lib/confirm/ui/index.js +2 -0
  221. package/lib/confirm/ui/index.js.map +1 -0
  222. package/lib/core.d.ts +3 -1
  223. package/lib/core.d.ts.map +1 -1
  224. package/lib/core.js +5 -1
  225. package/lib/core.js.map +1 -1
  226. package/lib/credits/core/credits.d.ts +8 -3
  227. package/lib/credits/core/credits.d.ts.map +1 -1
  228. package/lib/credits/core/credits.js +9 -3
  229. package/lib/credits/core/credits.js.map +1 -1
  230. package/lib/credits/ui/CreditsList.d.ts.map +1 -1
  231. package/lib/credits/ui/CreditsList.js +4 -2
  232. package/lib/credits/ui/CreditsList.js.map +1 -1
  233. package/lib/delimited/core/index.d.ts +2 -4
  234. package/lib/delimited/core/index.d.ts.map +1 -1
  235. package/lib/delimited/core/index.js +2 -3
  236. package/lib/delimited/core/index.js.map +1 -1
  237. package/lib/delimited/ui/DelimitedTextDialog.d.ts.map +1 -1
  238. package/lib/delimited/ui/DelimitedTextDialog.js +2 -2
  239. package/lib/delimited/ui/DelimitedTextDialog.js.map +1 -1
  240. package/lib/delimited/ui/DelimitedTextPanel.d.ts +5 -0
  241. package/lib/delimited/ui/DelimitedTextPanel.d.ts.map +1 -1
  242. package/lib/delimited/ui/DelimitedTextPanel.js +10 -6
  243. package/lib/delimited/ui/DelimitedTextPanel.js.map +1 -1
  244. package/lib/deploy/core/checkDeploy.d.ts +20 -0
  245. package/lib/deploy/core/checkDeploy.d.ts.map +1 -0
  246. package/lib/deploy/core/checkDeploy.js +74 -0
  247. package/lib/deploy/core/checkDeploy.js.map +1 -0
  248. package/lib/deploy/core/composeDocument.d.ts +40 -0
  249. package/lib/deploy/core/composeDocument.d.ts.map +1 -0
  250. package/lib/deploy/core/composeDocument.js +125 -0
  251. package/lib/deploy/core/composeDocument.js.map +1 -0
  252. package/lib/deploy/core/composeFile.d.ts +25 -0
  253. package/lib/deploy/core/composeFile.d.ts.map +1 -0
  254. package/lib/deploy/core/composeFile.js +138 -0
  255. package/lib/deploy/core/composeFile.js.map +1 -0
  256. package/lib/deploy/core/envExample.d.ts +10 -0
  257. package/lib/deploy/core/envExample.d.ts.map +1 -0
  258. package/lib/deploy/core/envExample.js +36 -0
  259. package/lib/deploy/core/envExample.js.map +1 -0
  260. package/lib/deploy/core/index.d.ts +4 -0
  261. package/lib/deploy/core/index.d.ts.map +1 -0
  262. package/lib/deploy/core/index.js +3 -0
  263. package/lib/deploy/core/index.js.map +1 -0
  264. package/lib/deploy/core/markers.d.ts +10 -0
  265. package/lib/deploy/core/markers.d.ts.map +1 -0
  266. package/lib/deploy/core/markers.js +21 -0
  267. package/lib/deploy/core/markers.js.map +1 -0
  268. package/lib/deploy/core/types.d.ts +70 -0
  269. package/lib/deploy/core/types.d.ts.map +1 -0
  270. package/lib/deploy/core/types.js +10 -0
  271. package/lib/deploy/core/types.js.map +1 -0
  272. package/lib/disclosure/ui/CollapsibleSection.d.ts.map +1 -1
  273. package/lib/disclosure/ui/CollapsibleSection.js +2 -3
  274. package/lib/disclosure/ui/CollapsibleSection.js.map +1 -1
  275. package/lib/download/ui/FigureDownloadPanel.d.ts +6 -0
  276. package/lib/download/ui/FigureDownloadPanel.d.ts.map +1 -1
  277. package/lib/download/ui/FigureDownloadPanel.js +8 -4
  278. package/lib/download/ui/FigureDownloadPanel.js.map +1 -1
  279. package/lib/ecosystem/core/groups.d.ts +30 -0
  280. package/lib/ecosystem/core/groups.d.ts.map +1 -0
  281. package/lib/ecosystem/core/groups.js +42 -0
  282. package/lib/ecosystem/core/groups.js.map +1 -0
  283. package/lib/ecosystem/core/index.d.ts +7 -3
  284. package/lib/ecosystem/core/index.d.ts.map +1 -1
  285. package/lib/ecosystem/core/index.js +4 -3
  286. package/lib/ecosystem/core/index.js.map +1 -1
  287. package/lib/ecosystem/core/lookup.d.ts +21 -0
  288. package/lib/ecosystem/core/lookup.d.ts.map +1 -1
  289. package/lib/ecosystem/core/lookup.js +29 -0
  290. package/lib/ecosystem/core/lookup.js.map +1 -1
  291. package/lib/ecosystem/core/nameColors.d.ts +33 -0
  292. package/lib/ecosystem/core/nameColors.d.ts.map +1 -0
  293. package/lib/ecosystem/core/nameColors.js +23 -0
  294. package/lib/ecosystem/core/nameColors.js.map +1 -0
  295. package/lib/ecosystem/core/sites.d.ts +2 -47
  296. package/lib/ecosystem/core/sites.d.ts.map +1 -1
  297. package/lib/ecosystem/core/sites.js +34 -4
  298. package/lib/ecosystem/core/sites.js.map +1 -1
  299. package/lib/ecosystem/core/tokens.d.ts +0 -8
  300. package/lib/ecosystem/core/tokens.d.ts.map +1 -1
  301. package/lib/ecosystem/core/tokens.js +0 -10
  302. package/lib/ecosystem/core/tokens.js.map +1 -1
  303. package/lib/ecosystem/core/types.d.ts +71 -0
  304. package/lib/ecosystem/core/types.d.ts.map +1 -0
  305. package/lib/ecosystem/core/types.js +2 -0
  306. package/lib/ecosystem/core/types.js.map +1 -0
  307. package/lib/ecosystem/ui/EcosystemButton.d.ts +6 -0
  308. package/lib/ecosystem/ui/EcosystemButton.d.ts.map +1 -1
  309. package/lib/ecosystem/ui/EcosystemButton.js +3 -2
  310. package/lib/ecosystem/ui/EcosystemButton.js.map +1 -1
  311. package/lib/ecosystem/ui/EcosystemLinks.d.ts +12 -6
  312. package/lib/ecosystem/ui/EcosystemLinks.d.ts.map +1 -1
  313. package/lib/ecosystem/ui/EcosystemLinks.js +27 -21
  314. package/lib/ecosystem/ui/EcosystemLinks.js.map +1 -1
  315. package/lib/ecosystem/ui/EcosystemMenu.d.ts +15 -5
  316. package/lib/ecosystem/ui/EcosystemMenu.d.ts.map +1 -1
  317. package/lib/ecosystem/ui/EcosystemMenu.js +19 -24
  318. package/lib/ecosystem/ui/EcosystemMenu.js.map +1 -1
  319. package/lib/ecosystem/ui/SiteGroupGrid.d.ts +30 -0
  320. package/lib/ecosystem/ui/SiteGroupGrid.d.ts.map +1 -0
  321. package/lib/ecosystem/ui/SiteGroupGrid.js +23 -0
  322. package/lib/ecosystem/ui/SiteGroupGrid.js.map +1 -0
  323. package/lib/ecosystem/ui/SiteGroupSection.d.ts +20 -0
  324. package/lib/ecosystem/ui/SiteGroupSection.d.ts.map +1 -0
  325. package/lib/ecosystem/ui/SiteGroupSection.js +44 -0
  326. package/lib/ecosystem/ui/SiteGroupSection.js.map +1 -0
  327. package/lib/ecosystem/ui/SiteTheme.d.ts +1 -0
  328. package/lib/ecosystem/ui/SiteTheme.d.ts.map +1 -1
  329. package/lib/ecosystem/ui/SiteTheme.js.map +1 -1
  330. package/lib/ecosystem/ui/SiteTile.d.ts +6 -0
  331. package/lib/ecosystem/ui/SiteTile.d.ts.map +1 -1
  332. package/lib/ecosystem/ui/SiteTile.js +14 -8
  333. package/lib/ecosystem/ui/SiteTile.js.map +1 -1
  334. package/lib/ecosystem/ui/Wordmark.d.ts +1 -0
  335. package/lib/ecosystem/ui/Wordmark.d.ts.map +1 -1
  336. package/lib/ecosystem/ui/Wordmark.js +5 -5
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@@ -32,8 +32,11 @@ export interface OrbitalGrid {
32
32
  origin: Vec3;
33
33
  /** Distance between neighbouring samples on every axis, ångström. */
34
34
  spacing: number;
35
+ /** Smallest sample. */
35
36
  min: number;
37
+ /** Largest sample. */
36
38
  max: number;
39
+ /** Mean of the samples. */
37
40
  mean: number;
38
41
  /** Population standard deviation of the samples. */
39
42
  sigma: number;
@@ -1 +1 @@
1
- {"version":3,"file":"grid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAE3C,8CAA8C;AAC9C,MAAM,WAAW,OAAO;IACtB,qBAAqB;IACrB,MAAM,EAAE,IAAI,CAAC;IACb,qCAAqC;IACrC,IAAI,EAAE,IAAI,CAAC;CACZ;AAED;;;;;;GAMG;AACH,MAAM,MAAM,gBAAgB,GAAG,CAAC,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,KAAK,MAAM,CAAC;AAE3E,6EAA6E;AAC7E,MAAM,WAAW,WAAW;IAC1B,6CAA6C;IAC7C,IAAI,EAAE,YAAY,CAAC;IACnB,sBAAsB;IACtB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,CAAC;IACrC,gDAAgD;IAChD,MAAM,EAAE,IAAI,CAAC;IACb,qEAAqE;IACrE,OAAO,EAAE,MAAM,CAAC;IAChB,GAAG,EAAE,MAAM,CAAC;IACZ,GAAG,EAAE,MAAM,CAAC;IACZ,IAAI,EAAE,MAAM,CAAC;IACb,oDAAoD;IACpD,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,YAAY,CAC1B,QAAQ,EAAE,gBAAgB,EAC1B,GAAG,EAAE,OAAO,EACZ,UAAU,EAAE,MAAM,GACjB,WAAW,CA8Cb;AAED;;;;;;;GAOG;AACH,wBAAgB,SAAS,CACvB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,EACpC,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,GACb,MAAM,CAER"}
1
+ {"version":3,"file":"grid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAE3C,8CAA8C;AAC9C,MAAM,WAAW,OAAO;IACtB,qBAAqB;IACrB,MAAM,EAAE,IAAI,CAAC;IACb,qCAAqC;IACrC,IAAI,EAAE,IAAI,CAAC;CACZ;AAED;;;;;;GAMG;AACH,MAAM,MAAM,gBAAgB,GAAG,CAAC,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,KAAK,MAAM,CAAC;AAE3E,6EAA6E;AAC7E,MAAM,WAAW,WAAW;IAC1B,6CAA6C;IAC7C,IAAI,EAAE,YAAY,CAAC;IACnB,sBAAsB;IACtB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,CAAC;IACrC,gDAAgD;IAChD,MAAM,EAAE,IAAI,CAAC;IACb,qEAAqE;IACrE,OAAO,EAAE,MAAM,CAAC;IAChB,uBAAuB;IACvB,GAAG,EAAE,MAAM,CAAC;IACZ,sBAAsB;IACtB,GAAG,EAAE,MAAM,CAAC;IACZ,2BAA2B;IAC3B,IAAI,EAAE,MAAM,CAAC;IACb,oDAAoD;IACpD,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,YAAY,CAC1B,QAAQ,EAAE,gBAAgB,EAC1B,GAAG,EAAE,OAAO,EACZ,UAAU,EAAE,MAAM,GACjB,WAAW,CA8Cb;AAED;;;;;;;GAOG;AACH,wBAAgB,SAAS,CACvB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,EACpC,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,GACb,MAAM,CAER"}
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"grid.js","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAyCH;;;;;;;;GAQG;AACH,MAAM,UAAU,YAAY,CAC1B,QAA0B,EAC1B,GAAY,EACZ,UAAkB;IAElB,IAAI,UAAU,GAAG,CAAC,EAAE,CAAC;QACnB,MAAM,IAAI,KAAK,CAAC,0CAA0C,CAAC,CAAC;IAC9D,CAAC;IACD,MAAM,EAAE,MAAM,EAAE,IAAI,EAAE,GAAG,GAAG,CAAC;IAC7B,MAAM,WAAW,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,CAAC;IACrD,IAAI,CAAC,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC;QACvB,MAAM,IAAI,KAAK,CAAC,4CAA4C,CAAC,CAAC;IAChE,CAAC;IACD,MAAM,OAAO,GAAG,WAAW,GAAG,CAAC,UAAU,GAAG,CAAC,CAAC,CAAC;IAC/C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,MAAM,GAAG,MAAM,GAAG,MAAM,CAAC,CAAC;IACxD,IAAI,GAAG,GAAG,QAAQ,CAAC;IACnB,IAAI,GAAG,GAAG,CAAC,QAAQ,CAAC;IACpB,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;QAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;QACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;YAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;YACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;gBAC/C,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC;gBACvE,IAAI,CAAC,KAAK,EAAE,CAAC,GAAG,KAAK,CAAC;gBACtB,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,GAAG,IAAI,KAAK,CAAC;gBACb,UAAU,IAAI,KAAK,GAAG,KAAK,CAAC;YAC9B,CAAC;QACH,CAAC;IACH,CAAC;IACD,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC;IAC1B,MAAM,IAAI,GAAG,GAAG,GAAG,KAAK,CAAC;IACzB,MAAM,QAAQ,GAAG,UAAU,GAAG,KAAK,GAAG,IAAI,GAAG,IAAI,CAAC;IAClD,OAAO;QACL,IAAI;QACJ,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC;QACpC,MAAM,EAAE,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE;QACjD,OAAO;QACP,GAAG;QACH,GAAG;QACH,IAAI;QACJ,KAAK,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,QAAQ,EAAE,CAAC,CAAC,CAAC;KACxC,CAAC;AACJ,CAAC;AAED;;;;;;;GAOG;AACH,MAAM,UAAU,SAAS,CACvB,UAAoC,EACpC,MAAc,EACd,MAAc,EACd,MAAc;IAEd,OAAO,CAAC,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC;AACpE,CAAC;AAED,SAAS,SAAS,CAAC,IAAY,EAAE,OAAe;IAC9C,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,CAAC;AACrD,CAAC"}
@@ -15,6 +15,8 @@ export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radia
15
15
  export { hundDistribution, outermostShell, withoutOutermostElectron, } from './occupancy.ts';
16
16
  export type { PhasePalette, PhasePaletteId } from './palette.ts';
17
17
  export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from './palette.ts';
18
+ export type { RadialDistribution, RadialDistributionOptions, } from './radialDistribution.ts';
19
+ export { radialDistribution } from './radialDistribution.ts';
18
20
  export type { RealHarmonic } from './realHarmonics.ts';
19
21
  export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from './realHarmonics.ts';
20
22
  export type { AtomicSampleRequest, AtomicSampleResult, AtomicSampler, } from './sample.ts';
@@ -1 +1 @@
1
- {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AACxD,OAAO,EACL,oBAAoB,EACpB,4BAA4B,GAC7B,MAAM,iBAAiB,CAAC;AACzB,YAAY,EAAE,aAAa,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAC/E,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAC7B,YAAY,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AACzE,YAAY,EAAE,QAAQ,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAC9E,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AACxE,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AACpD,YAAY,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAChF,YAAY,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,YAAY,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACjE,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACxE,YAAY,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AACvD,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EACV,mBAAmB,EACnB,kBAAkB,EAClB,aAAa,GACd,MAAM,aAAa,CAAC;AACrB,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,YAAY,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
1
+ {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AACxD,OAAO,EACL,oBAAoB,EACpB,4BAA4B,GAC7B,MAAM,iBAAiB,CAAC;AACzB,YAAY,EAAE,aAAa,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAC/E,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAC7B,YAAY,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AACzE,YAAY,EAAE,QAAQ,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAC9E,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AACxE,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AACpD,YAAY,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAChF,YAAY,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,YAAY,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACjE,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACxE,YAAY,EACV,kBAAkB,EAClB,yBAAyB,GAC1B,MAAM,yBAAyB,CAAC;AACjC,OAAO,EAAE,kBAAkB,EAAE,MAAM,yBAAyB,CAAC;AAC7D,YAAY,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AACvD,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EACV,mBAAmB,EACnB,kBAAkB,EAClB,aAAa,GACd,MAAM,aAAa,CAAC;AACrB,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,YAAY,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
@@ -7,6 +7,7 @@ export { enclosedReach, isocontourCutoff, orbitalContour } from "./isovalue.js";
7
7
  export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radialAmplitude, radialNodeCount, radialNodeRadii, radialProfile, } from "./hydrogenic.js";
8
8
  export { hundDistribution, outermostShell, withoutOutermostElectron, } from "./occupancy.js";
9
9
  export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from "./palette.js";
10
+ export { radialDistribution } from "./radialDistribution.js";
10
11
  export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from "./realHarmonics.js";
11
12
  export { runAtomicSample } from "./sample.js";
12
13
  export { groupRank, slaterScreening } from "./screening.js";
@@ -1 +1 @@
1
- {"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AACA,OAAO,EACL,oBAAoB,EACpB,4BAA4B,GAC7B,MAAM,iBAAiB,CAAC;AAEzB,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AAEzE,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAEhF,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAExE,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAM5B,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAE9C,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
1
+ {"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AACA,OAAO,EACL,oBAAoB,EACpB,4BAA4B,GAC7B,MAAM,iBAAiB,CAAC;AAEzB,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AAEzE,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAEhF,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAKxE,OAAO,EAAE,kBAAkB,EAAE,MAAM,yBAAyB,CAAC;AAE7D,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAM5B,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAE9C,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
@@ -11,8 +11,9 @@
11
11
  * absolute `1e-5` and returns no isovalue at all — a guard against degenerate
12
12
  * data that instead reads the amplitude *scale*. Amplitudes are Å^(-3/2), so a
13
13
  * diffuse orbital is normalised straight into that range and draws nothing:
14
- * caesium's 6s reaches 13 Å, and 2588 of the 7460 orbitals lcao.cheminfo.org
15
- * offers came back blank. A quantile has no scale of its own and cannot.
14
+ * caesium's 6s reaches 13 Å and falls under it, as does about a third of the
15
+ * orbitals of the periodic table. A quantile has no scale of its own and
16
+ * cannot.
16
17
  *
17
18
  * Every pass below touches each of the million-odd samples, so all of them are
18
19
  * indexed loops: `for…of` over a `Float32Array` measures 6.7× slower.
@@ -1 +1 @@
1
- {"version":3,"file":"isovalue.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/isovalue.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;GAkBG;AAGH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAE7C;;;;;;;GAOG;AACH,wBAAgB,gBAAgB,CAC9B,IAAI,EAAE,YAAY,EAClB,cAAc,GAAE,MAAwB,GACvC,MAAM,CAwCR;AAED;;;;;;;;;;;GAWG;AACH,wBAAgB,aAAa,CAAC,KAAK,EAAE,WAAW,EAAE,MAAM,EAAE,MAAM,GAAG,MAAM,CAuBxE;AAED,2EAA2E;AAC3E,MAAM,WAAW,cAAc;IAC7B,6DAA6D;IAC7D,MAAM,EAAE,MAAM,CAAC;IACf,4EAA4E;IAC5E,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,cAAc,CAC5B,KAAK,EAAE,WAAW,EAClB,cAAc,GAAE,MAAwB,GACvC,cAAc,CAGhB"}
1
+ {"version":3,"file":"isovalue.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/isovalue.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;GAmBG;AAGH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAE7C;;;;;;;GAOG;AACH,wBAAgB,gBAAgB,CAC9B,IAAI,EAAE,YAAY,EAClB,cAAc,GAAE,MAAwB,GACvC,MAAM,CAwCR;AAED;;;;;;;;;;;GAWG;AACH,wBAAgB,aAAa,CAAC,KAAK,EAAE,WAAW,EAAE,MAAM,EAAE,MAAM,GAAG,MAAM,CAuBxE;AAED,2EAA2E;AAC3E,MAAM,WAAW,cAAc;IAC7B,6DAA6D;IAC7D,MAAM,EAAE,MAAM,CAAC;IACf,4EAA4E;IAC5E,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,cAAc,CAC5B,KAAK,EAAE,WAAW,EAClB,cAAc,GAAE,MAAwB,GACvC,cAAc,CAGhB"}
@@ -11,8 +11,9 @@
11
11
  * absolute `1e-5` and returns no isovalue at all — a guard against degenerate
12
12
  * data that instead reads the amplitude *scale*. Amplitudes are Å^(-3/2), so a
13
13
  * diffuse orbital is normalised straight into that range and draws nothing:
14
- * caesium's 6s reaches 13 Å, and 2588 of the 7460 orbitals lcao.cheminfo.org
15
- * offers came back blank. A quantile has no scale of its own and cannot.
14
+ * caesium's 6s reaches 13 Å and falls under it, as does about a third of the
15
+ * orbitals of the periodic table. A quantile has no scale of its own and
16
+ * cannot.
16
17
  *
17
18
  * Every pass below touches each of the million-odd samples, so all of them are
18
19
  * indexed loops: `for…of` over a `Float32Array` measures 6.7× slower.
@@ -1 +1 @@
1
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@@ -1 +1 @@
1
- {"version":3,"file":"occupancy.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/occupancy.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAMpE;;;;;GAKG;AACH,eAAO,MAAM,cAAc,MAAM,CAAC;AAElC;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAC9B,SAAS,EAAE,MAAM,EACjB,YAAY,EAAE,MAAM,GACnB,MAAM,EAAE,CAWV;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CAAC,YAAY,EAAE,MAAM,GAAG,MAAM,CAEhE;AAED;;;;;;GAMG;AACH,wBAAgB,wBAAwB,CACtC,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,iBAAiB,EAAE,CAqBrB;AAED;;;;GAIG;AACH,wBAAgB,cAAc,CAC5B,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,MAAM,CAMR"}
1
+ {"version":3,"file":"occupancy.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/occupancy.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAIpE;;;;;GAKG;AACH,eAAO,MAAM,cAAc,MAAM,CAAC;AAElC;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAC9B,SAAS,EAAE,MAAM,EACjB,YAAY,EAAE,MAAM,GACnB,MAAM,EAAE,CAWV;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CAAC,YAAY,EAAE,MAAM,GAAG,MAAM,CAEhE;AAED;;;;;;GAMG;AACH,wBAAgB,wBAAwB,CACtC,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,iBAAiB,EAAE,CAqBrB;AAED;;;;GAIG;AACH,wBAAgB,cAAc,CAC5B,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,MAAM,CAMR"}
@@ -6,9 +6,8 @@
6
6
  * the join of a configuration, a screening, a radial function and a harmonic —
7
7
  * with none of the bookkeeping in the way.
8
8
  */
9
+ import { MAXIMUM_PRINCIPAL_NUMBER } from "./electronConfiguration.js";
9
10
  import { groupRank } from "./screening.js";
10
- /** No known element occupies a shell above n = 7. */
11
- const HIGHEST_SHELL = 7;
12
11
  /**
13
12
  * Slater's rules can hand a badly-screened orbital a charge at or below zero —
14
13
  * a 7p on hydrogen, say — which has no bound hydrogen-like solution. Clamping
@@ -40,7 +39,7 @@ export function hundDistribution(electrons, orbitalCount) {
40
39
  * @returns One shell past it, never below 4 and never above 7.
41
40
  */
42
41
  export function defaultMaximumShell(valenceShell) {
43
- return Math.min(HIGHEST_SHELL, Math.max(4, valenceShell + 1));
42
+ return Math.min(MAXIMUM_PRINCIPAL_NUMBER, Math.max(4, valenceShell + 1));
44
43
  }
45
44
  /**
46
45
  * The configuration with one electron taken out of the outermost occupied
@@ -1 +1 @@
1
- {"version":3,"file":"occupancy.js","sourceRoot":"","sources":["../../../src/orbital/core/occupancy.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAGH,OAAO,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAE3C,qDAAqD;AACrD,MAAM,aAAa,GAAG,CAAC,CAAC;AAExB;;;;;GAKG;AACH,MAAM,CAAC,MAAM,cAAc,GAAG,GAAG,CAAC;AAElC;;;;;GAKG;AACH,MAAM,UAAU,gBAAgB,CAC9B,SAAiB,EACjB,YAAoB;IAEpB,MAAM,MAAM,GAAG,IAAI,KAAK,CAAS,YAAY,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IACvD,MAAM,QAAQ,GAAG,YAAY,GAAG,CAAC,CAAC;IAClC,IAAI,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,EAAE,QAAQ,CAAC,CAAC;IACzC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,CAAC,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,EAAE,EAAE,CAAC;QAChD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,YAAY,IAAI,IAAI,GAAG,CAAC,EAAE,KAAK,EAAE,EAAE,CAAC;YAC9D,MAAM,CAAC,KAAK,CAAC,GAAI,MAAM,CAAC,KAAK,CAAY,GAAG,CAAC,CAAC;YAC9C,IAAI,IAAI,CAAC,CAAC;QACZ,CAAC;IACH,CAAC;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CAAC,YAAoB;IACtD,OAAO,IAAI,CAAC,GAAG,CAAC,aAAa,EAAE,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,YAAY,GAAG,CAAC,CAAC,CAAC,CAAC;AAChE,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,wBAAwB,CACtC,aAA2C;IAE3C,IAAI,SAAS,GAAG,CAAC,CAAC,CAAC;IACnB,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,aAAa,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC1D,MAAM,KAAK,GAAG,aAAa,CAAC,KAAK,CAAsB,CAAC;QACxD,MAAM,IAAI,GAAG,aAAa,CAAC,SAAS,CAAC,CAAC;QACtC,IACE,SAAS,KAAK,CAAC,CAAC;YAChB,IAAI,KAAK,SAAS;YAClB,SAAS,CAAC,KAAK,CAAC,GAAG,SAAS,CAAC,IAAI,CAAC,EAClC,CAAC;YACD,SAAS,GAAG,KAAK,CAAC;QACpB,CAAC;IACH,CAAC;IACD,MAAM,OAAO,GAAwB,EAAE,CAAC;IACxC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,aAAa,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC1D,MAAM,KAAK,GAAG,aAAa,CAAC,KAAK,CAAsB,CAAC;QACxD,MAAM,SAAS,GACb,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,SAAS,CAAC;QAC9D,IAAI,SAAS,GAAG,CAAC;YAAE,OAAO,CAAC,IAAI,CAAC,EAAE,GAAG,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;IAC3D,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,cAAc,CAC5B,aAA2C;IAE3C,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,KAAK,IAAI,aAAa,EAAE,CAAC;QAClC,IAAI,KAAK,CAAC,SAAS,GAAG,CAAC,IAAI,KAAK,CAAC,CAAC,GAAG,SAAS;YAAE,SAAS,GAAG,KAAK,CAAC,CAAC,CAAC;IACtE,CAAC;IACD,OAAO,SAAS,CAAC;AACnB,CAAC"}
1
+ {"version":3,"file":"occupancy.js","sourceRoot":"","sources":["../../../src/orbital/core/occupancy.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAGH,OAAO,EAAE,wBAAwB,EAAE,MAAM,4BAA4B,CAAC;AACtE,OAAO,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAE3C;;;;;GAKG;AACH,MAAM,CAAC,MAAM,cAAc,GAAG,GAAG,CAAC;AAElC;;;;;GAKG;AACH,MAAM,UAAU,gBAAgB,CAC9B,SAAiB,EACjB,YAAoB;IAEpB,MAAM,MAAM,GAAG,IAAI,KAAK,CAAS,YAAY,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IACvD,MAAM,QAAQ,GAAG,YAAY,GAAG,CAAC,CAAC;IAClC,IAAI,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,EAAE,QAAQ,CAAC,CAAC;IACzC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,CAAC,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,EAAE,EAAE,CAAC;QAChD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,YAAY,IAAI,IAAI,GAAG,CAAC,EAAE,KAAK,EAAE,EAAE,CAAC;YAC9D,MAAM,CAAC,KAAK,CAAC,GAAI,MAAM,CAAC,KAAK,CAAY,GAAG,CAAC,CAAC;YAC9C,IAAI,IAAI,CAAC,CAAC;QACZ,CAAC;IACH,CAAC;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CAAC,YAAoB;IACtD,OAAO,IAAI,CAAC,GAAG,CAAC,wBAAwB,EAAE,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,YAAY,GAAG,CAAC,CAAC,CAAC,CAAC;AAC3E,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,wBAAwB,CACtC,aAA2C;IAE3C,IAAI,SAAS,GAAG,CAAC,CAAC,CAAC;IACnB,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,aAAa,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC1D,MAAM,KAAK,GAAG,aAAa,CAAC,KAAK,CAAsB,CAAC;QACxD,MAAM,IAAI,GAAG,aAAa,CAAC,SAAS,CAAC,CAAC;QACtC,IACE,SAAS,KAAK,CAAC,CAAC;YAChB,IAAI,KAAK,SAAS;YAClB,SAAS,CAAC,KAAK,CAAC,GAAG,SAAS,CAAC,IAAI,CAAC,EAClC,CAAC;YACD,SAAS,GAAG,KAAK,CAAC;QACpB,CAAC;IACH,CAAC;IACD,MAAM,OAAO,GAAwB,EAAE,CAAC;IACxC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,aAAa,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC1D,MAAM,KAAK,GAAG,aAAa,CAAC,KAAK,CAAsB,CAAC;QACxD,MAAM,SAAS,GACb,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,SAAS,CAAC;QAC9D,IAAI,SAAS,GAAG,CAAC;YAAE,OAAO,CAAC,IAAI,CAAC,EAAE,GAAG,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;IAC3D,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,cAAc,CAC5B,aAA2C;IAE3C,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,KAAK,IAAI,aAAa,EAAE,CAAC;QAClC,IAAI,KAAK,CAAC,SAAS,GAAG,CAAC,IAAI,KAAK,CAAC,CAAC,GAAG,SAAS;YAAE,SAAS,GAAG,KAAK,CAAC,CAAC,CAAC;IACtE,CAAC;IACD,OAAO,SAAS,CAAC;AACnB,CAAC"}
@@ -7,9 +7,10 @@
7
7
  * the blue/yellow pair is a supported choice, not a fallback.
8
8
  */
9
9
  /** Which pair of phase colours the viewer uses. */
10
- export type PhasePaletteId = 'textbook' | 'colourBlindSafe';
10
+ export type PhasePaletteId = 'textbook' | 'colorBlindSafe';
11
11
  /** The colours one phase palette provides. */
12
12
  export interface PhasePalette {
13
+ /** Key of the palette in {@link PHASE_PALETTES}. */
13
14
  id: PhasePaletteId;
14
15
  /** Name shown in the palette picker. */
15
16
  label: string;
@@ -17,16 +18,19 @@ export interface PhasePalette {
17
18
  positive: string;
18
19
  /** Lobe where the wavefunction is negative. */
19
20
  negative: string;
20
- /** Lobe drawn with the `phase` display flag off. */
21
+ /**
22
+ * Lobe drawn when the phases are not told apart, for a caller that offers
23
+ * a sign-blind view.
24
+ */
21
25
  neutral: string;
22
- /** Translucent disc marking a nodal plane. */
26
+ /** Translucent disc marking a nodal plane, for a caller that draws one. */
23
27
  node: string;
24
28
  }
25
29
  /**
26
30
  * The two phase palettes.
27
31
  *
28
32
  * `textbook` is the blue/red of printed MO diagrams and of Jmol's signed
29
- * isosurfaces; `colourBlindSafe` swaps the negative lobe for the amber of the
33
+ * isosurfaces; `colorBlindSafe` swaps the negative lobe for the amber of the
30
34
  * Okabe-Ito qualitative palette, which stays separable under protanopia,
31
35
  * deuteranopia and tritanopia.
32
36
  */
@@ -1 +1 @@
1
- {"version":3,"file":"palette.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/palette.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,mDAAmD;AACnD,MAAM,MAAM,cAAc,GAAG,UAAU,GAAG,iBAAiB,CAAC;AAE5D,8CAA8C;AAC9C,MAAM,WAAW,YAAY;IAC3B,EAAE,EAAE,cAAc,CAAC;IACnB,wCAAwC;IACxC,KAAK,EAAE,MAAM,CAAC;IACd,+CAA+C;IAC/C,QAAQ,EAAE,MAAM,CAAC;IACjB,+CAA+C;IAC/C,QAAQ,EAAE,MAAM,CAAC;IACjB,oDAAoD;IACpD,OAAO,EAAE,MAAM,CAAC;IAChB,8CAA8C;IAC9C,IAAI,EAAE,MAAM,CAAC;CACd;AAED;;;;;;;GAOG;AACH,eAAO,MAAM,cAAc,EAAE,MAAM,CAAC,cAAc,EAAE,YAAY,CAiB/D,CAAC;AAEF,wDAAwD;AACxD,eAAO,MAAM,wBAAwB,EAAE,cAA2B,CAAC"}
1
+ {"version":3,"file":"palette.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/palette.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,mDAAmD;AACnD,MAAM,MAAM,cAAc,GAAG,UAAU,GAAG,gBAAgB,CAAC;AAE3D,8CAA8C;AAC9C,MAAM,WAAW,YAAY;IAC3B,oDAAoD;IACpD,EAAE,EAAE,cAAc,CAAC;IACnB,wCAAwC;IACxC,KAAK,EAAE,MAAM,CAAC;IACd,+CAA+C;IAC/C,QAAQ,EAAE,MAAM,CAAC;IACjB,+CAA+C;IAC/C,QAAQ,EAAE,MAAM,CAAC;IACjB;;;OAGG;IACH,OAAO,EAAE,MAAM,CAAC;IAChB,2EAA2E;IAC3E,IAAI,EAAE,MAAM,CAAC;CACd;AAED;;;;;;;GAOG;AACH,eAAO,MAAM,cAAc,EAAE,MAAM,CAAC,cAAc,EAAE,YAAY,CAiB/D,CAAC;AAEF,wDAAwD;AACxD,eAAO,MAAM,wBAAwB,EAAE,cAA2B,CAAC"}
@@ -10,7 +10,7 @@
10
10
  * The two phase palettes.
11
11
  *
12
12
  * `textbook` is the blue/red of printed MO diagrams and of Jmol's signed
13
- * isosurfaces; `colourBlindSafe` swaps the negative lobe for the amber of the
13
+ * isosurfaces; `colorBlindSafe` swaps the negative lobe for the amber of the
14
14
  * Okabe-Ito qualitative palette, which stays separable under protanopia,
15
15
  * deuteranopia and tritanopia.
16
16
  */
@@ -23,8 +23,8 @@ export const PHASE_PALETTES = {
23
23
  neutral: '#9ca3af',
24
24
  node: '#64748b',
25
25
  },
26
- colourBlindSafe: {
27
- id: 'colourBlindSafe',
26
+ colorBlindSafe: {
27
+ id: 'colorBlindSafe',
28
28
  label: 'Blue / yellow (colour-blind safe)',
29
29
  positive: '#0072b2',
30
30
  negative: '#e69f00',
@@ -1 +1 @@
1
- {"version":3,"file":"palette.js","sourceRoot":"","sources":["../../../src/orbital/core/palette.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAoBH;;;;;;;GAOG;AACH,MAAM,CAAC,MAAM,cAAc,GAAyC;IAClE,QAAQ,EAAE;QACR,EAAE,EAAE,UAAU;QACd,KAAK,EAAE,uBAAuB;QAC9B,QAAQ,EAAE,SAAS;QACnB,QAAQ,EAAE,SAAS;QACnB,OAAO,EAAE,SAAS;QAClB,IAAI,EAAE,SAAS;KAChB;IACD,eAAe,EAAE;QACf,EAAE,EAAE,iBAAiB;QACrB,KAAK,EAAE,mCAAmC;QAC1C,QAAQ,EAAE,SAAS;QACnB,QAAQ,EAAE,SAAS;QACnB,OAAO,EAAE,SAAS;QAClB,IAAI,EAAE,SAAS;KAChB;CACF,CAAC;AAEF,wDAAwD;AACxD,MAAM,CAAC,MAAM,wBAAwB,GAAmB,UAAU,CAAC"}
1
+ {"version":3,"file":"palette.js","sourceRoot":"","sources":["../../../src/orbital/core/palette.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAwBH;;;;;;;GAOG;AACH,MAAM,CAAC,MAAM,cAAc,GAAyC;IAClE,QAAQ,EAAE;QACR,EAAE,EAAE,UAAU;QACd,KAAK,EAAE,uBAAuB;QAC9B,QAAQ,EAAE,SAAS;QACnB,QAAQ,EAAE,SAAS;QACnB,OAAO,EAAE,SAAS;QAClB,IAAI,EAAE,SAAS;KAChB;IACD,cAAc,EAAE;QACd,EAAE,EAAE,gBAAgB;QACpB,KAAK,EAAE,mCAAmC;QAC1C,QAAQ,EAAE,SAAS;QACnB,QAAQ,EAAE,SAAS;QACnB,OAAO,EAAE,SAAS;QAClB,IAAI,EAAE,SAAS;KAChB;CACF,CAAC;AAEF,wDAAwD;AACxD,MAAM,CAAC,MAAM,wBAAwB,GAAmB,UAAU,CAAC"}
@@ -0,0 +1,51 @@
1
+ /**
2
+ * The radial distribution of one orbital, sampled once for a plot: the curve,
3
+ * the amplitude behind it, where it peaks, and where its nodes are.
4
+ *
5
+ * A plot, its caption and its accessible label all read the same record, so
6
+ * the number a sentence quotes is the number the curve was drawn from.
7
+ */
8
+ import type { HydrogenicParameters } from './hydrogenic.ts';
9
+ /** How finely, and how far out, the distribution is sampled. */
10
+ export interface RadialDistributionOptions {
11
+ /**
12
+ * Samples between the nucleus and the end of the range, at least 2.
13
+ * @default 600
14
+ */
15
+ samples?: number;
16
+ /**
17
+ * Share of the electron the sampled range must hold, between 0 and 1. The
18
+ * range is then widened by a tenth, so the tail is seen flattening out.
19
+ * @default 0.995
20
+ */
21
+ enclosed?: number;
22
+ }
23
+ /** One orbital's radial distribution, as a plot reads it. */
24
+ export interface RadialDistribution {
25
+ /** Distance of every sample from the nucleus, ångström, from 0 to `limit`. */
26
+ distances: Float64Array;
27
+ /** The radial function `R(r)` at each sample, Å^(-3/2), signed. */
28
+ amplitude: Float64Array;
29
+ /** The radial distribution `r²R(r)²` at each sample, Å⁻¹. */
30
+ density: Float64Array;
31
+ /** Where the sampled range ends, ångström. */
32
+ limit: number;
33
+ /** The largest value of `density`. */
34
+ peakDensity: number;
35
+ /** The largest magnitude of `amplitude`. */
36
+ peakAmplitude: number;
37
+ /** The sampled distance at which `density` peaks, ångström. */
38
+ peakDistance: number;
39
+ /** The radii of the radial nodes, ångström, ascending. */
40
+ nodeRadii: number[];
41
+ }
42
+ /**
43
+ * Sample the radial distribution of an orbital over the range that holds it.
44
+ * @param parameters - Which orbital, and how strongly it is bound.
45
+ * @param options - See {@link RadialDistributionOptions}.
46
+ * @returns The samples, their extremes and the node radii.
47
+ * @throws {Error} When the quantum numbers are not a real orbital, the charge
48
+ * is not positive, `enclosed` is outside `(0, 1)` or `samples` is below 2.
49
+ */
50
+ export declare function radialDistribution(parameters: HydrogenicParameters, options?: RadialDistributionOptions): RadialDistribution;
51
+ //# sourceMappingURL=radialDistribution.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"radialDistribution.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/radialDistribution.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAO5D,gEAAgE;AAChE,MAAM,WAAW,yBAAyB;IACxC;;;OAGG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;IACjB;;;;OAIG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED,6DAA6D;AAC7D,MAAM,WAAW,kBAAkB;IACjC,8EAA8E;IAC9E,SAAS,EAAE,YAAY,CAAC;IACxB,mEAAmE;IACnE,SAAS,EAAE,YAAY,CAAC;IACxB,6DAA6D;IAC7D,OAAO,EAAE,YAAY,CAAC;IACtB,8CAA8C;IAC9C,KAAK,EAAE,MAAM,CAAC;IACd,sCAAsC;IACtC,WAAW,EAAE,MAAM,CAAC;IACpB,4CAA4C;IAC5C,aAAa,EAAE,MAAM,CAAC;IACtB,+DAA+D;IAC/D,YAAY,EAAE,MAAM,CAAC;IACrB,0DAA0D;IAC1D,SAAS,EAAE,MAAM,EAAE,CAAC;CACrB;AAKD;;;;;;;GAOG;AACH,wBAAgB,kBAAkB,CAChC,UAAU,EAAE,oBAAoB,EAChC,OAAO,GAAE,yBAA8B,GACtC,kBAAkB,CAgCpB"}
@@ -0,0 +1,47 @@
1
+ /**
2
+ * The radial distribution of one orbital, sampled once for a plot: the curve,
3
+ * the amplitude behind it, where it peaks, and where its nodes are.
4
+ *
5
+ * A plot, its caption and its accessible label all read the same record, so
6
+ * the number a sentence quotes is the number the curve was drawn from.
7
+ */
8
+ import { enclosingRadius, radialNodeRadii, radialProfile, } from "./hydrogenic.js";
9
+ /** How much the range is widened past the enclosing sphere. */
10
+ const RANGE_MARGIN = 1.1;
11
+ /**
12
+ * Sample the radial distribution of an orbital over the range that holds it.
13
+ * @param parameters - Which orbital, and how strongly it is bound.
14
+ * @param options - See {@link RadialDistributionOptions}.
15
+ * @returns The samples, their extremes and the node radii.
16
+ * @throws {Error} When the quantum numbers are not a real orbital, the charge
17
+ * is not positive, `enclosed` is outside `(0, 1)` or `samples` is below 2.
18
+ */
19
+ export function radialDistribution(parameters, options = {}) {
20
+ const { samples = 600, enclosed = 0.995 } = options;
21
+ const limit = enclosingRadius(parameters, enclosed) * RANGE_MARGIN;
22
+ const { distances, amplitude, density } = radialProfile(parameters, limit, samples);
23
+ let peakDensity = 0;
24
+ let peakDistance = 0;
25
+ let peakAmplitude = 0;
26
+ for (let index = 0; index < samples; index++) {
27
+ const value = density[index];
28
+ if (value > peakDensity) {
29
+ peakDensity = value;
30
+ peakDistance = distances[index];
31
+ }
32
+ const magnitude = Math.abs(amplitude[index]);
33
+ if (magnitude > peakAmplitude)
34
+ peakAmplitude = magnitude;
35
+ }
36
+ return {
37
+ distances,
38
+ amplitude,
39
+ density,
40
+ limit,
41
+ peakDensity,
42
+ peakAmplitude,
43
+ peakDistance,
44
+ nodeRadii: radialNodeRadii(parameters, limit),
45
+ };
46
+ }
47
+ //# sourceMappingURL=radialDistribution.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"radialDistribution.js","sourceRoot":"","sources":["../../../src/orbital/core/radialDistribution.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAGH,OAAO,EACL,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AAqCzB,+DAA+D;AAC/D,MAAM,YAAY,GAAG,GAAG,CAAC;AAEzB;;;;;;;GAOG;AACH,MAAM,UAAU,kBAAkB,CAChC,UAAgC,EAChC,UAAqC,EAAE;IAEvC,MAAM,EAAE,OAAO,GAAG,GAAG,EAAE,QAAQ,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,eAAe,CAAC,UAAU,EAAE,QAAQ,CAAC,GAAG,YAAY,CAAC;IACnE,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,OAAO,EAAE,GAAG,aAAa,CACrD,UAAU,EACV,KAAK,EACL,OAAO,CACR,CAAC;IAEF,IAAI,WAAW,GAAG,CAAC,CAAC;IACpB,IAAI,YAAY,GAAG,CAAC,CAAC;IACrB,IAAI,aAAa,GAAG,CAAC,CAAC;IACtB,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,OAAO,EAAE,KAAK,EAAE,EAAE,CAAC;QAC7C,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,CAAW,CAAC;QACvC,IAAI,KAAK,GAAG,WAAW,EAAE,CAAC;YACxB,WAAW,GAAG,KAAK,CAAC;YACpB,YAAY,GAAG,SAAS,CAAC,KAAK,CAAW,CAAC;QAC5C,CAAC;QACD,MAAM,SAAS,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,KAAK,CAAW,CAAC,CAAC;QACvD,IAAI,SAAS,GAAG,aAAa;YAAE,aAAa,GAAG,SAAS,CAAC;IAC3D,CAAC;IAED,OAAO;QACL,SAAS;QACT,SAAS;QACT,OAAO;QACP,KAAK;QACL,WAAW;QACX,aAAa;QACb,YAAY;QACZ,SAAS,EAAE,eAAe,CAAC,UAAU,EAAE,KAAK,CAAC;KAC9C,CAAC;AACJ,CAAC"}
@@ -11,8 +11,8 @@
11
11
  * this file is where that fact becomes visible: `s` has none, every `p` has one
12
12
  * plane, every `d` two surfaces, every `f` three.
13
13
  *
14
- * `key` is ascii and appears in a URL — `#/elements/Fe/3dx2-y2`; `label` is the
15
- * typeset subscript a student reads.
14
+ * `key` is ascii and url-safe, so an orbital id such as `3dx2-y2` can sit in
15
+ * an address; `label` is the typeset subscript a student reads.
16
16
  */
17
17
  /** Subshell letter for an angular momentum, `s p d f`. */
18
18
  export declare const SUBSHELL_LETTERS: readonly ["s", "p", "d", "f"];
@@ -47,7 +47,7 @@ export declare const REAL_HARMONICS: RealHarmonic[][];
47
47
  * The harmonics of one subshell.
48
48
  * @param l - Angular momentum quantum number, 0 to 3.
49
49
  * @returns Its `2ℓ + 1` real harmonics, in list order.
50
- * @throws {Error} When ℓ is outside the s, p, d and f shells this site draws.
50
+ * @throws {Error} When ℓ is outside the s, p, d and f shells.
51
51
  */
52
52
  export declare function harmonicsOf(l: number): RealHarmonic[];
53
53
  /**
@@ -11,8 +11,8 @@
11
11
  * this file is where that fact becomes visible: `s` has none, every `p` has one
12
12
  * plane, every `d` two surfaces, every `f` three.
13
13
  *
14
- * `key` is ascii and appears in a URL — `#/elements/Fe/3dx2-y2`; `label` is the
15
- * typeset subscript a student reads.
14
+ * `key` is ascii and url-safe, so an orbital id such as `3dx2-y2` can sit in
15
+ * an address; `label` is the typeset subscript a student reads.
16
16
  */
17
17
  /** Subshell letter for an angular momentum, `s p d f`. */
18
18
  export const SUBSHELL_LETTERS = ['s', 'p', 'd', 'f'];
@@ -119,7 +119,7 @@ export const REAL_HARMONICS = [
119
119
  * The harmonics of one subshell.
120
120
  * @param l - Angular momentum quantum number, 0 to 3.
121
121
  * @returns Its `2ℓ + 1` real harmonics, in list order.
122
- * @throws {Error} When ℓ is outside the s, p, d and f shells this site draws.
122
+ * @throws {Error} When ℓ is outside the s, p, d and f shells.
123
123
  */
124
124
  export function harmonicsOf(l) {
125
125
  const shell = REAL_HARMONICS[l];
@@ -10,7 +10,7 @@ import type { ResolutionLimits } from '../core/atomicGrid.ts';
10
10
  import type { PhasePalette } from '../core/palette.ts';
11
11
  import type { AtomicSampler } from '../core/sample.ts';
12
12
  /** Props of {@link AtomicOrbitalCanvas}. */
13
- export interface AtomicOrbitalCanvasProps {
13
+ interface AtomicOrbitalCanvasProps {
14
14
  /** Proton count of the element on screen. */
15
15
  atomicNumber: number;
16
16
  /** Which orbital of it, e.g. `3dz2`. */
@@ -71,10 +71,11 @@ export interface AtomicOrbitalCanvasProps {
71
71
  */
72
72
  onNodeRadii?: (radii: number[]) => void;
73
73
  /**
74
- * Called when an orbital cannot be drawn, with the reason.
74
+ * Called with the reason when an orbital cannot be drawn, and with `null`
75
+ * once one has been drawn again.
75
76
  * @default undefined
76
77
  */
77
- onError?: (message: string) => void;
78
+ onFailureChange?: (message: string | null) => void;
78
79
  }
79
80
  /**
80
81
  * Mount one molstar canvas and keep it showing the orbital named by the props.
@@ -82,4 +83,5 @@ export interface AtomicOrbitalCanvasProps {
82
83
  * @returns The canvas, with a progress note while it samples.
83
84
  */
84
85
  export declare function AtomicOrbitalCanvas(props: AtomicOrbitalCanvasProps): ReactElement;
86
+ export {};
85
87
  //# sourceMappingURL=AtomicOrbitalCanvas.d.ts.map
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"AtomicOrbitalCanvas.d.ts","sourceRoot":"","sources":["../../../src/orbital/ui/AtomicOrbitalCanvas.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAMzD,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC9D,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AAEvD,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AASvD,4CAA4C;AAC5C,UAAU,wBAAwB;IAChC,6CAA6C;IAC7C,YAAY,EAAE,MAAM,CAAC;IACrB,wCAAwC;IACxC,SAAS,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,OAAO,CAAC,EAAE,YAAY,CAAC;IACvB;;;;;;;OAOG;IACH,UAAU,CAAC,EAAE,MAAM,GAAG,gBAAgB,CAAC;IACvC;;;;;;;;;;OAUG;IACH,IAAI,CAAC,EAAE,OAAO,CAAC;IACf;;;;OAIG;IACH,YAAY,CAAC,EAAE,CAAC,IAAI,EAAE,OAAO,KAAK,IAAI,CAAC;IACvC;;;;OAIG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;;OAIG;IACH,MAAM,CAAC,EAAE,aAAa,CAAC;IACvB;;;;OAIG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,EAAE,KAAK,IAAI,CAAC;IACxC;;;;OAIG;IACH,eAAe,CAAC,EAAE,CAAC,OAAO,EAAE,MAAM,GAAG,IAAI,KAAK,IAAI,CAAC;CACpD;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CACjC,KAAK,EAAE,wBAAwB,GAC9B,YAAY,CAkHd"}