react-cheminfo 0.28.0 → 0.30.0

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 (742) hide show
  1. package/README.md +79 -26
  2. package/lib/chart/core/axisLabels.d.ts +82 -0
  3. package/lib/chart/core/axisLabels.d.ts.map +1 -0
  4. package/lib/chart/core/axisLabels.js +111 -0
  5. package/lib/chart/core/axisLabels.js.map +1 -0
  6. package/lib/chart/core/boxLayout.d.ts +53 -0
  7. package/lib/chart/core/boxLayout.d.ts.map +1 -0
  8. package/lib/chart/core/boxLayout.js +112 -0
  9. package/lib/chart/core/boxLayout.js.map +1 -0
  10. package/lib/chart/core/chartAxisScale.d.ts +23 -2
  11. package/lib/chart/core/chartAxisScale.d.ts.map +1 -1
  12. package/lib/chart/core/chartAxisScale.js +64 -13
  13. package/lib/chart/core/chartAxisScale.js.map +1 -1
  14. package/lib/chart/core/chartDomain.d.ts +160 -0
  15. package/lib/chart/core/chartDomain.d.ts.map +1 -0
  16. package/lib/chart/core/chartDomain.js +46 -0
  17. package/lib/chart/core/chartDomain.js.map +1 -0
  18. package/lib/chart/core/chartGeometry.d.ts +131 -0
  19. package/lib/chart/core/chartGeometry.d.ts.map +1 -0
  20. package/lib/chart/core/chartGeometry.js +101 -0
  21. package/lib/chart/core/chartGeometry.js.map +1 -0
  22. package/lib/chart/core/chartPane.d.ts +11 -0
  23. package/lib/chart/core/chartPane.d.ts.map +1 -0
  24. package/lib/chart/core/chartPane.js +11 -0
  25. package/lib/chart/core/chartPane.js.map +1 -0
  26. package/lib/chart/core/chartScale.d.ts +4 -1
  27. package/lib/chart/core/chartScale.d.ts.map +1 -1
  28. package/lib/chart/core/chartScale.js +8 -4
  29. package/lib/chart/core/chartScale.js.map +1 -1
  30. package/lib/chart/core/chartTheme.d.ts +156 -0
  31. package/lib/chart/core/chartTheme.d.ts.map +1 -0
  32. package/lib/chart/core/chartTheme.js +156 -0
  33. package/lib/chart/core/chartTheme.js.map +1 -0
  34. package/lib/chart/core/chartViewport.d.ts +32 -5
  35. package/lib/chart/core/chartViewport.d.ts.map +1 -1
  36. package/lib/chart/core/chartViewport.js +40 -11
  37. package/lib/chart/core/chartViewport.js.map +1 -1
  38. package/lib/chart/core/guidePlacement.d.ts +52 -0
  39. package/lib/chart/core/guidePlacement.d.ts.map +1 -0
  40. package/lib/chart/core/guidePlacement.js +52 -0
  41. package/lib/chart/core/guidePlacement.js.map +1 -0
  42. package/lib/chart/core/index.d.ts +29 -2
  43. package/lib/chart/core/index.d.ts.map +1 -1
  44. package/lib/chart/core/index.js +19 -2
  45. package/lib/chart/core/index.js.map +1 -1
  46. package/lib/chart/core/labelStack.d.ts +27 -0
  47. package/lib/chart/core/labelStack.d.ts.map +1 -0
  48. package/lib/chart/core/labelStack.js +62 -0
  49. package/lib/chart/core/labelStack.js.map +1 -0
  50. package/lib/chart/core/legendBox.d.ts +152 -0
  51. package/lib/chart/core/legendBox.d.ts.map +1 -0
  52. package/lib/chart/core/legendBox.js +169 -0
  53. package/lib/chart/core/legendBox.js.map +1 -0
  54. package/lib/chart/core/selectionGeometry.d.ts +45 -0
  55. package/lib/chart/core/selectionGeometry.d.ts.map +1 -0
  56. package/lib/chart/core/selectionGeometry.js +49 -0
  57. package/lib/chart/core/selectionGeometry.js.map +1 -0
  58. package/lib/chart/core/spectrumColor.d.ts +80 -0
  59. package/lib/chart/core/spectrumColor.d.ts.map +1 -0
  60. package/lib/chart/core/spectrumColor.js +120 -0
  61. package/lib/chart/core/spectrumColor.js.map +1 -0
  62. package/lib/chart/core/stackCapacity.d.ts +136 -0
  63. package/lib/chart/core/stackCapacity.d.ts.map +1 -0
  64. package/lib/chart/core/stackCapacity.js +153 -0
  65. package/lib/chart/core/stackCapacity.js.map +1 -0
  66. package/lib/chart/core/svgPoint.d.ts +62 -0
  67. package/lib/chart/core/svgPoint.d.ts.map +1 -0
  68. package/lib/chart/core/svgPoint.js +43 -0
  69. package/lib/chart/core/svgPoint.js.map +1 -0
  70. package/lib/chart/core/tracePath.d.ts +94 -0
  71. package/lib/chart/core/tracePath.d.ts.map +1 -0
  72. package/lib/chart/core/tracePath.js +191 -0
  73. package/lib/chart/core/tracePath.js.map +1 -0
  74. package/lib/chart/core/trackerReadout.d.ts +55 -0
  75. package/lib/chart/core/trackerReadout.d.ts.map +1 -0
  76. package/lib/chart/core/trackerReadout.js +53 -0
  77. package/lib/chart/core/trackerReadout.js.map +1 -0
  78. package/lib/chart/core/viewTransform.d.ts +167 -0
  79. package/lib/chart/core/viewTransform.d.ts.map +1 -0
  80. package/lib/chart/core/viewTransform.js +188 -0
  81. package/lib/chart/core/viewTransform.js.map +1 -0
  82. package/lib/chart/core/zoomDomain.d.ts +127 -0
  83. package/lib/chart/core/zoomDomain.d.ts.map +1 -0
  84. package/lib/chart/core/zoomDomain.js +175 -0
  85. package/lib/chart/core/zoomDomain.js.map +1 -0
  86. package/lib/chart/ui/Axes.d.ts +104 -0
  87. package/lib/chart/ui/Axes.d.ts.map +1 -0
  88. package/lib/chart/ui/Axes.js +155 -0
  89. package/lib/chart/ui/Axes.js.map +1 -0
  90. package/lib/chart/ui/AxisGuide.d.ts +60 -0
  91. package/lib/chart/ui/AxisGuide.d.ts.map +1 -0
  92. package/lib/chart/ui/AxisGuide.js +111 -0
  93. package/lib/chart/ui/AxisGuide.js.map +1 -0
  94. package/lib/chart/ui/ChartStack.d.ts +81 -0
  95. package/lib/chart/ui/ChartStack.d.ts.map +1 -0
  96. package/lib/chart/ui/ChartStack.js +42 -0
  97. package/lib/chart/ui/ChartStack.js.map +1 -0
  98. package/lib/chart/ui/ChartTracker.d.ts +36 -0
  99. package/lib/chart/ui/ChartTracker.d.ts.map +1 -0
  100. package/lib/chart/ui/ChartTracker.js +27 -0
  101. package/lib/chart/ui/ChartTracker.js.map +1 -0
  102. package/lib/chart/ui/PlotCaption.d.ts +44 -0
  103. package/lib/chart/ui/PlotCaption.d.ts.map +1 -0
  104. package/lib/chart/ui/PlotCaption.js +68 -0
  105. package/lib/chart/ui/PlotCaption.js.map +1 -0
  106. package/lib/chart/ui/SelectionRect.d.ts +27 -0
  107. package/lib/chart/ui/SelectionRect.d.ts.map +1 -0
  108. package/lib/chart/ui/SelectionRect.js +31 -0
  109. package/lib/chart/ui/SelectionRect.js.map +1 -0
  110. package/lib/chart/ui/TraceLegend.d.ts +99 -0
  111. package/lib/chart/ui/TraceLegend.d.ts.map +1 -0
  112. package/lib/chart/ui/TraceLegend.js +45 -0
  113. package/lib/chart/ui/TraceLegend.js.map +1 -0
  114. package/lib/chart/ui/chartGestures.d.ts +158 -0
  115. package/lib/chart/ui/chartGestures.d.ts.map +1 -0
  116. package/lib/chart/ui/chartGestures.js +145 -0
  117. package/lib/chart/ui/chartGestures.js.map +1 -0
  118. package/lib/chart/ui/chartStackLevel.d.ts +115 -0
  119. package/lib/chart/ui/chartStackLevel.d.ts.map +1 -0
  120. package/lib/chart/ui/chartStackLevel.js +96 -0
  121. package/lib/chart/ui/chartStackLevel.js.map +1 -0
  122. package/lib/chart/ui/chartSurface.d.ts +35 -0
  123. package/lib/chart/ui/chartSurface.d.ts.map +1 -0
  124. package/lib/chart/ui/chartSurface.js +58 -0
  125. package/lib/chart/ui/chartSurface.js.map +1 -0
  126. package/lib/chart/ui/index.d.ts +24 -0
  127. package/lib/chart/ui/index.d.ts.map +1 -1
  128. package/lib/chart/ui/index.js +13 -0
  129. package/lib/chart/ui/index.js.map +1 -1
  130. package/lib/chart/ui/useChartPointer.d.ts +124 -0
  131. package/lib/chart/ui/useChartPointer.d.ts.map +1 -0
  132. package/lib/chart/ui/useChartPointer.js +152 -0
  133. package/lib/chart/ui/useChartPointer.js.map +1 -0
  134. package/lib/chart/ui/useChartSize.d.ts +49 -0
  135. package/lib/chart/ui/useChartSize.d.ts.map +1 -0
  136. package/lib/chart/ui/useChartSize.js +91 -0
  137. package/lib/chart/ui/useChartSize.js.map +1 -0
  138. package/lib/chart/ui/useChartWindow.d.ts +147 -0
  139. package/lib/chart/ui/useChartWindow.d.ts.map +1 -0
  140. package/lib/chart/ui/useChartWindow.js +135 -0
  141. package/lib/chart/ui/useChartWindow.js.map +1 -0
  142. package/lib/chart/ui/useChartZoom.d.ts +88 -0
  143. package/lib/chart/ui/useChartZoom.d.ts.map +1 -0
  144. package/lib/chart/ui/useChartZoom.js +142 -0
  145. package/lib/chart/ui/useChartZoom.js.map +1 -0
  146. package/lib/chart/ui/useWheelListener.d.ts +30 -0
  147. package/lib/chart/ui/useWheelListener.d.ts.map +1 -0
  148. package/lib/chart/ui/useWheelListener.js +57 -0
  149. package/lib/chart/ui/useWheelListener.js.map +1 -0
  150. package/lib/chrome/ui/AccountButton.d.ts +76 -0
  151. package/lib/chrome/ui/AccountButton.d.ts.map +1 -0
  152. package/lib/chrome/ui/AccountButton.js +66 -0
  153. package/lib/chrome/ui/AccountButton.js.map +1 -0
  154. package/lib/chrome/ui/index.d.ts +2 -0
  155. package/lib/chrome/ui/index.d.ts.map +1 -1
  156. package/lib/chrome/ui/index.js +1 -0
  157. package/lib/chrome/ui/index.js.map +1 -1
  158. package/lib/clipboard/core/copyPng.d.ts +13 -0
  159. package/lib/clipboard/core/copyPng.d.ts.map +1 -0
  160. package/lib/clipboard/core/copyPng.js +19 -0
  161. package/lib/clipboard/core/copyPng.js.map +1 -0
  162. package/lib/clipboard/core/index.d.ts +1 -0
  163. package/lib/clipboard/core/index.d.ts.map +1 -1
  164. package/lib/clipboard/core/index.js +1 -0
  165. package/lib/clipboard/core/index.js.map +1 -1
  166. package/lib/clipboard/ui/ClickToCopy.d.ts +6 -0
  167. package/lib/clipboard/ui/ClickToCopy.d.ts.map +1 -1
  168. package/lib/clipboard/ui/ClickToCopy.js +3 -3
  169. package/lib/clipboard/ui/ClickToCopy.js.map +1 -1
  170. package/lib/core.d.ts +1 -0
  171. package/lib/core.d.ts.map +1 -1
  172. package/lib/core.js +1 -0
  173. package/lib/core.js.map +1 -1
  174. package/lib/download/core/exportStyles.d.ts +22 -0
  175. package/lib/download/core/exportStyles.d.ts.map +1 -0
  176. package/lib/download/core/exportStyles.js +19 -0
  177. package/lib/download/core/exportStyles.js.map +1 -0
  178. package/lib/download/core/imageResolution.d.ts +88 -0
  179. package/lib/download/core/imageResolution.d.ts.map +1 -0
  180. package/lib/download/core/imageResolution.js +77 -0
  181. package/lib/download/core/imageResolution.js.map +1 -0
  182. package/lib/download/core/index.d.ts +13 -0
  183. package/lib/download/core/index.d.ts.map +1 -1
  184. package/lib/download/core/index.js +8 -0
  185. package/lib/download/core/index.js.map +1 -1
  186. package/lib/download/core/pictureExport.d.ts +93 -0
  187. package/lib/download/core/pictureExport.d.ts.map +1 -0
  188. package/lib/download/core/pictureExport.js +116 -0
  189. package/lib/download/core/pictureExport.js.map +1 -0
  190. package/lib/download/core/stackedDrawing.d.ts +36 -0
  191. package/lib/download/core/stackedDrawing.d.ts.map +1 -0
  192. package/lib/download/core/stackedDrawing.js +98 -0
  193. package/lib/download/core/stackedDrawing.js.map +1 -0
  194. package/lib/download/core/svgBounds.d.ts +44 -0
  195. package/lib/download/core/svgBounds.d.ts.map +1 -0
  196. package/lib/download/core/svgBounds.js +69 -0
  197. package/lib/download/core/svgBounds.js.map +1 -0
  198. package/lib/download/core/svgNamespace.d.ts +9 -0
  199. package/lib/download/core/svgNamespace.d.ts.map +1 -0
  200. package/lib/download/core/svgNamespace.js +10 -0
  201. package/lib/download/core/svgNamespace.js.map +1 -0
  202. package/lib/download/core/svgToPng.d.ts +43 -0
  203. package/lib/download/core/svgToPng.d.ts.map +1 -0
  204. package/lib/download/core/svgToPng.js +79 -0
  205. package/lib/download/core/svgToPng.js.map +1 -0
  206. package/lib/download/core/svgToString.d.ts +45 -0
  207. package/lib/download/core/svgToString.d.ts.map +1 -0
  208. package/lib/download/core/svgToString.js +58 -0
  209. package/lib/download/core/svgToString.js.map +1 -0
  210. package/lib/download/ui/ExportDialogFrame.d.ts +46 -0
  211. package/lib/download/ui/ExportDialogFrame.d.ts.map +1 -0
  212. package/lib/download/ui/ExportDialogFrame.js +24 -0
  213. package/lib/download/ui/ExportDialogFrame.js.map +1 -0
  214. package/lib/download/ui/ExportImageDialog.d.ts +47 -0
  215. package/lib/download/ui/ExportImageDialog.d.ts.map +1 -0
  216. package/lib/download/ui/ExportImageDialog.js +25 -0
  217. package/lib/download/ui/ExportImageDialog.js.map +1 -0
  218. package/lib/download/ui/ExportNameField.d.ts +29 -0
  219. package/lib/download/ui/ExportNameField.d.ts.map +1 -0
  220. package/lib/download/ui/ExportNameField.js +99 -0
  221. package/lib/download/ui/ExportNameField.js.map +1 -0
  222. package/lib/download/ui/ExportPictureSection.d.ts +38 -0
  223. package/lib/download/ui/ExportPictureSection.d.ts.map +1 -0
  224. package/lib/download/ui/ExportPictureSection.js +48 -0
  225. package/lib/download/ui/ExportPictureSection.js.map +1 -0
  226. package/lib/download/ui/index.d.ts +10 -0
  227. package/lib/download/ui/index.d.ts.map +1 -1
  228. package/lib/download/ui/index.js +5 -0
  229. package/lib/download/ui/index.js.map +1 -1
  230. package/lib/download/ui/useDrawingBox.d.ts +23 -0
  231. package/lib/download/ui/useDrawingBox.d.ts.map +1 -0
  232. package/lib/download/ui/useDrawingBox.js +21 -0
  233. package/lib/download/ui/useDrawingBox.js.map +1 -0
  234. package/lib/error/core/describeSource.d.ts +17 -0
  235. package/lib/error/core/describeSource.d.ts.map +1 -0
  236. package/lib/error/core/describeSource.js +19 -0
  237. package/lib/error/core/describeSource.js.map +1 -0
  238. package/lib/error/core/index.d.ts +1 -0
  239. package/lib/error/core/index.d.ts.map +1 -1
  240. package/lib/error/core/index.js +1 -0
  241. package/lib/error/core/index.js.map +1 -1
  242. package/lib/help/ui/HelpBody.d.ts +10 -1
  243. package/lib/help/ui/HelpBody.d.ts.map +1 -1
  244. package/lib/help/ui/HelpBody.js +24 -1
  245. package/lib/help/ui/HelpBody.js.map +1 -1
  246. package/lib/help/ui/index.d.ts +1 -1
  247. package/lib/help/ui/index.d.ts.map +1 -1
  248. package/lib/help/ui/index.js.map +1 -1
  249. package/lib/i18n/core/chromeCatalog.d.ts +1 -1
  250. package/lib/i18n/core/chromeCatalog.d.ts.map +1 -1
  251. package/lib/ir/core/analysisSpectra.d.ts +46 -0
  252. package/lib/ir/core/analysisSpectra.d.ts.map +1 -0
  253. package/lib/ir/core/analysisSpectra.js +187 -0
  254. package/lib/ir/core/analysisSpectra.js.map +1 -0
  255. package/lib/ir/core/assignBands.d.ts +83 -0
  256. package/lib/ir/core/assignBands.d.ts.map +1 -0
  257. package/lib/ir/core/assignBands.js +83 -0
  258. package/lib/ir/core/assignBands.js.map +1 -0
  259. package/lib/ir/core/bandAssignments.d.ts +47 -0
  260. package/lib/ir/core/bandAssignments.d.ts.map +1 -0
  261. package/lib/ir/core/bandAssignments.js +305 -0
  262. package/lib/ir/core/bandAssignments.js.map +1 -0
  263. package/lib/ir/core/bandLabelPlan.d.ts +93 -0
  264. package/lib/ir/core/bandLabelPlan.d.ts.map +1 -0
  265. package/lib/ir/core/bandLabelPlan.js +104 -0
  266. package/lib/ir/core/bandLabelPlan.js.map +1 -0
  267. package/lib/ir/core/detectIrFormat.d.ts +23 -0
  268. package/lib/ir/core/detectIrFormat.d.ts.map +1 -0
  269. package/lib/ir/core/detectIrFormat.js +133 -0
  270. package/lib/ir/core/detectIrFormat.js.map +1 -0
  271. package/lib/ir/core/downloadSpectra.d.ts +26 -0
  272. package/lib/ir/core/downloadSpectra.d.ts.map +1 -0
  273. package/lib/ir/core/downloadSpectra.js +37 -0
  274. package/lib/ir/core/downloadSpectra.js.map +1 -0
  275. package/lib/ir/core/fromJcamp.d.ts +35 -0
  276. package/lib/ir/core/fromJcamp.d.ts.map +1 -0
  277. package/lib/ir/core/fromJcamp.js +48 -0
  278. package/lib/ir/core/fromJcamp.js.map +1 -0
  279. package/lib/ir/core/fromSpc.d.ts +30 -0
  280. package/lib/ir/core/fromSpc.d.ts.map +1 -0
  281. package/lib/ir/core/fromSpc.js +40 -0
  282. package/lib/ir/core/fromSpc.js.map +1 -0
  283. package/lib/ir/core/index.d.ts +51 -0
  284. package/lib/ir/core/index.d.ts.map +1 -0
  285. package/lib/ir/core/index.js +35 -0
  286. package/lib/ir/core/index.js.map +1 -0
  287. package/lib/ir/core/irBand.d.ts +45 -0
  288. package/lib/ir/core/irBand.d.ts.map +1 -0
  289. package/lib/ir/core/irBand.js +30 -0
  290. package/lib/ir/core/irBand.js.map +1 -0
  291. package/lib/ir/core/irCommands.d.ts +168 -0
  292. package/lib/ir/core/irCommands.d.ts.map +1 -0
  293. package/lib/ir/core/irCommands.js +94 -0
  294. package/lib/ir/core/irCommands.js.map +1 -0
  295. package/lib/ir/core/irDomain.d.ts +63 -0
  296. package/lib/ir/core/irDomain.d.ts.map +1 -0
  297. package/lib/ir/core/irDomain.js +136 -0
  298. package/lib/ir/core/irDomain.js.map +1 -0
  299. package/lib/ir/core/irEditorApi.d.ts +42 -0
  300. package/lib/ir/core/irEditorApi.d.ts.map +1 -0
  301. package/lib/ir/core/irEditorApi.js +10 -0
  302. package/lib/ir/core/irEditorApi.js.map +1 -0
  303. package/lib/ir/core/irFormat.d.ts +42 -0
  304. package/lib/ir/core/irFormat.d.ts.map +1 -0
  305. package/lib/ir/core/irFormat.js +51 -0
  306. package/lib/ir/core/irFormat.js.map +1 -0
  307. package/lib/ir/core/irMode.d.ts +160 -0
  308. package/lib/ir/core/irMode.d.ts.map +1 -0
  309. package/lib/ir/core/irMode.js +175 -0
  310. package/lib/ir/core/irMode.js.map +1 -0
  311. package/lib/ir/core/irReducer.d.ts +101 -0
  312. package/lib/ir/core/irReducer.d.ts.map +1 -0
  313. package/lib/ir/core/irReducer.js +207 -0
  314. package/lib/ir/core/irReducer.js.map +1 -0
  315. package/lib/ir/core/irSidePanels.d.ts +22 -0
  316. package/lib/ir/core/irSidePanels.d.ts.map +1 -0
  317. package/lib/ir/core/irSidePanels.js +12 -0
  318. package/lib/ir/core/irSidePanels.js.map +1 -0
  319. package/lib/ir/core/irSpectrum.d.ts +140 -0
  320. package/lib/ir/core/irSpectrum.d.ts.map +1 -0
  321. package/lib/ir/core/irSpectrum.js +34 -0
  322. package/lib/ir/core/irSpectrum.js.map +1 -0
  323. package/lib/ir/core/irState.d.ts +119 -0
  324. package/lib/ir/core/irState.d.ts.map +1 -0
  325. package/lib/ir/core/irState.js +92 -0
  326. package/lib/ir/core/irState.js.map +1 -0
  327. package/lib/ir/core/loadIrSpectra.d.ts +36 -0
  328. package/lib/ir/core/loadIrSpectra.d.ts.map +1 -0
  329. package/lib/ir/core/loadIrSpectra.js +44 -0
  330. package/lib/ir/core/loadIrSpectra.js.map +1 -0
  331. package/lib/ir/core/nearestBand.d.ts +35 -0
  332. package/lib/ir/core/nearestBand.d.ts.map +1 -0
  333. package/lib/ir/core/nearestBand.js +47 -0
  334. package/lib/ir/core/nearestBand.js.map +1 -0
  335. package/lib/ir/core/pickBands.d.ts +70 -0
  336. package/lib/ir/core/pickBands.d.ts.map +1 -0
  337. package/lib/ir/core/pickBands.js +125 -0
  338. package/lib/ir/core/pickBands.js.map +1 -0
  339. package/lib/ir/core/spectrumJcamp.d.ts +58 -0
  340. package/lib/ir/core/spectrumJcamp.d.ts.map +1 -0
  341. package/lib/ir/core/spectrumJcamp.js +156 -0
  342. package/lib/ir/core/spectrumJcamp.js.map +1 -0
  343. package/lib/ir/core/toIrSpectrum.d.ts +59 -0
  344. package/lib/ir/core/toIrSpectrum.d.ts.map +1 -0
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  700. package/src/ir/ui/irActions.ts +103 -0
  701. package/src/ir/ui/irChartProps.ts +118 -0
  702. package/src/ir/ui/irCommandContext.tsx +62 -0
  703. package/src/ir/ui/irStateContext.ts +48 -0
  704. package/src/ir/ui/useIrEditor.ts +139 -0
  705. package/src/ir/ui/useIrPointer.ts +109 -0
  706. package/src/ir/ui/useIrShortcuts.ts +95 -0
  707. package/src/ir/ui/useIrZoom.ts +86 -0
  708. package/src/ir.ts +13 -0
  709. package/src/locales/de.json +3 -0
  710. package/src/locales/en.json +3 -0
  711. package/src/locales/es.json +3 -0
  712. package/src/locales/fr.json +3 -0
  713. package/src/panel/core/dialogStyles.ts +11 -0
  714. package/src/panel/core/index.ts +47 -0
  715. package/src/panel/core/isEditingField.ts +23 -0
  716. package/src/panel/core/panelStyles.ts +248 -0
  717. package/src/panel/core/rowSpacers.ts +50 -0
  718. package/src/panel/core/statusBar.ts +48 -0
  719. package/src/panel/core/textFilter.ts +33 -0
  720. package/src/panel/core/yieldToPainting.ts +20 -0
  721. package/src/panel/ui/AboutDialogFrame.tsx +100 -0
  722. package/src/panel/ui/ClearButton.tsx +42 -0
  723. package/src/panel/ui/DocumentationDialogFrame.tsx +86 -0
  724. package/src/panel/ui/FilterInput.tsx +60 -0
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  728. package/src/panel/ui/Section.tsx +66 -0
  729. package/src/panel/ui/SidePanelStack.tsx +109 -0
  730. package/src/panel/ui/SpectrumColorSwatch.tsx +119 -0
  731. package/src/panel/ui/index.ts +47 -0
  732. package/src/panel/ui/useConfirmOnEnter.ts +68 -0
  733. package/src/panel/ui/useFilterBox.ts +35 -0
  734. package/src/panel/ui/useVirtualRows.ts +82 -0
  735. package/src/panel/ui/useVirtualWindowRows.ts +86 -0
  736. package/src/structure/core/conformerBoltzmann.ts +102 -0
  737. package/src/structure/core/conformerEnergy.ts +97 -0
  738. package/src/structure/core/index.ts +15 -0
  739. package/src/structure/ui/ConformerTable.tsx +429 -0
  740. package/src/structure/ui/conformerColumns.ts +55 -0
  741. package/src/ui.ts +13 -0
  742. package/styles/chrome.css +55 -0
@@ -0,0 +1,259 @@
1
+ import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
2
+ /**
3
+ * A conformer set, most stable first, as a table one row of which is selected.
4
+ *
5
+ * Two sites read the same set for different reasons — one picks the geometry a
6
+ * calculation runs on, the other reads the ranking itself — so the columns are
7
+ * a prop rather than a variant. Everything else is the same table: rows ordered
8
+ * by energy, one selected, the arrows walking it.
9
+ *
10
+ * The population column is the reason the ranking matters. A share is
11
+ * exponential in the energy gap, so it inherits the error of whatever produced
12
+ * the energies and magnifies it; the caption under the table says which method
13
+ * that was, and `boltzmannConfidence` says what its error is worth. A table
14
+ * that prints a force field's populations without that line is stating a
15
+ * percentage it cannot support.
16
+ */
17
+ import { HTMLTable } from '@blueprintjs/core';
18
+ import { useEffect, useMemo, useRef } from 'react';
19
+ import { ClickToCopy } from "../../clipboard/ui/ClickToCopy.js";
20
+ import { formatPercent } from "../../format/core/numbers.js";
21
+ import { handleListNavigationKey } from "../../hooks/ui/listNavigation.js";
22
+ import { ROOM_TEMPERATURE, boltzmannShares, } from "../core/conformerBoltzmann.js";
23
+ import { relativeEnergyOf, totalEnergyOf } from "../core/conformerEnergy.js";
24
+ import { CONFORMER_COLUMN_LABELS, NUMERIC_CONFORMER_COLUMNS, PICKER_COLUMNS, } from "./conformerColumns.js";
25
+ /**
26
+ * The conformers of a set, as a selectable table.
27
+ *
28
+ * The arrows walk the rows once the table has the focus, rather than from
29
+ * anywhere on the page: a conformer list usually sits beside a drawing surface
30
+ * or a 3D canvas, both of which read the arrows themselves.
31
+ * @param props - See {@link ConformerTableProps}.
32
+ * @returns The table, or `null` when there is nothing to show.
33
+ */
34
+ export function ConformerTable(props) {
35
+ const { conformers, columns = PICKER_COLUMNS, ranking = 'force-field', selectedId = null, onSelect, temperature = ROOM_TEMPERATURE, label = 'Conformers, most stable first', rowName = String, columnLabels, } = props;
36
+ const bodyRef = useRef(null);
37
+ const shares = useMemo(() => {
38
+ if (!columns.includes('population'))
39
+ return [];
40
+ const energies = new Array(conformers.length);
41
+ for (let index = 0; index < conformers.length; index++) {
42
+ const conformer = conformers[index];
43
+ energies[index] =
44
+ conformer === undefined ? null : relativeEnergyOf(conformer, ranking);
45
+ }
46
+ return boltzmannShares(energies, temperature);
47
+ }, [conformers, columns, ranking, temperature]);
48
+ const largestShare = useMemo(() => {
49
+ let largest = 0;
50
+ for (const share of shares) {
51
+ if (share != null && share > largest)
52
+ largest = share;
53
+ }
54
+ return largest;
55
+ }, [shares]);
56
+ // The picked row is brought into view rather than left under the fold, which
57
+ // is what makes walking a long set with the arrows usable.
58
+ useEffect(() => {
59
+ if (bodyRef.current === null || selectedId === null)
60
+ return;
61
+ bodyRef.current
62
+ .querySelector('[aria-selected="true"]')
63
+ ?.scrollIntoView({ block: 'nearest' });
64
+ }, [selectedId]);
65
+ if (conformers.length === 0)
66
+ return null;
67
+ function onKeyDown(event) {
68
+ if (onSelect === undefined)
69
+ return;
70
+ handleListNavigationKey(event, {
71
+ length: conformers.length,
72
+ selectedIndex: conformers.findIndex((conformer) => conformer.id === selectedId),
73
+ onSelect: (index) => {
74
+ const conformer = conformers[index];
75
+ if (conformer !== undefined)
76
+ onSelect(conformer.id);
77
+ },
78
+ });
79
+ }
80
+ return (_jsxs(HTMLTable, { compact: true, interactive: true, striped: true, style: tableStyle, children: [_jsx("thead", { children: _jsx("tr", { children: columns.map((column) => (_jsx("th", { style: headerStyle(column), children: columnLabels?.[column] ?? CONFORMER_COLUMN_LABELS[column] }, column))) }) }), _jsx("tbody", { ref: bodyRef, onKeyDown: onKeyDown,
81
+ // Reached by Tab and then walked with the arrows: the surfaces beside a
82
+ // conformer list read the arrows themselves.
83
+ tabIndex: onSelect === undefined ? undefined : 0, role: "listbox", "aria-label": label, children: conformers.map((conformer, index) => {
84
+ const active = conformer.id === selectedId;
85
+ const copyableHere = onSelect === undefined || active;
86
+ return (_jsx("tr", { "data-testid": "conformer-row", "data-conformer-id": String(conformer.id), role: "option", "aria-selected": active, "data-selected": active ? 'true' : 'false', style: rowStyle(active, onSelect !== undefined), onClick: () => onSelect?.(conformer.id), children: columns.map((column) => {
87
+ const content = cellContent(column, conformer, ranking, shares[index] ?? null, largestShare, rowName);
88
+ // An energy is a value a reader takes away; a rank and a bar
89
+ // are not. A copy stops the click at the cell, so only the row
90
+ // already selected offers one: on any other row the click has
91
+ // to reach the row and select it, which is what a reader means
92
+ // by clicking a conformer they are not on.
93
+ return copyableHere &&
94
+ COPY_LABELS[column] !== undefined &&
95
+ typeof content === 'string' &&
96
+ content !== '—' ? (_jsx(ClickToCopy, { as: "td", style: cellStyle(column), value: content, label: COPY_LABELS[column], testId: CELL_TEST_IDS[column], children: content }, column)) : (_jsx("td", { style: cellStyle(column), "data-testid": CELL_TEST_IDS[column], children: content }, column));
97
+ }) }, conformer.id));
98
+ }) })] }));
99
+ }
100
+ /**
101
+ * What a copyable column is called in the hover title, and which columns are
102
+ * copyable at all.
103
+ *
104
+ * Only the relative energy: it is the number a chemist reads off the set and
105
+ * quotes elsewhere. A total force-field energy is an internal quantity nobody
106
+ * pastes, and a rank and a share are read on the page rather than taken away.
107
+ */
108
+ const COPY_LABELS = {
109
+ relative: 'relative energy in kcal/mol',
110
+ };
111
+ /**
112
+ * A stable hook per cell, so a suite can read one column without counting
113
+ * table cells — which changes the moment a column is added.
114
+ */
115
+ const CELL_TEST_IDS = {
116
+ id: 'conformer-id',
117
+ population: 'conformer-population',
118
+ relative: 'conformer-relative-energy',
119
+ total: 'conformer-total-energy',
120
+ forceFieldRelative: 'conformer-force-field-relative',
121
+ forceFieldRank: 'conformer-force-field-rank',
122
+ };
123
+ /**
124
+ * The share of a conformer, drawn as a bar.
125
+ *
126
+ * It takes its colour from the row it sits in — `currentColor` — so it is
127
+ * legible on a plain row and on the selected one without a rule per state.
128
+ *
129
+ * It is drawn against the largest share rather than against the whole: the
130
+ * column is narrow, and against the whole a set of twelve near-equal conformers
131
+ * would be twelve bars of three pixels.
132
+ * @param props - The share to draw, against the largest one in the set.
133
+ * @param props.share - The share from 0 to 1, or `null` when there is no energy.
134
+ * @param props.largest - The largest share in the set, which is the full width.
135
+ * @returns The bar.
136
+ */
137
+ function ShareBar(props) {
138
+ const { share, largest } = props;
139
+ const width = share === null || largest <= 0
140
+ ? 0
141
+ : Math.max(0, Math.min(1, share / largest)) * 100;
142
+ return (_jsx("span", { style: barTrackStyle, "aria-hidden": "true", children: _jsx("span", { style: { ...barFillStyle, width: `${width}%` } }) }));
143
+ }
144
+ function cellContent(column, conformer, ranking, share, largest, rowName) {
145
+ switch (column) {
146
+ case 'id':
147
+ return rowName(conformer.id);
148
+ case 'population':
149
+ return (_jsxs("span", { style: populationStyle, children: [_jsx(ShareBar, { share: share, largest: largest }), _jsx("span", { children: shareLabel(share) })] }));
150
+ case 'relative':
151
+ return energyLabel(relativeEnergyOf(conformer, ranking));
152
+ case 'total':
153
+ return energyLabel(totalEnergyOf(conformer, ranking));
154
+ case 'forceFieldRelative':
155
+ return energyLabel(conformer.relativeEnergy);
156
+ case 'forceFieldRank':
157
+ return conformer.refinement == null
158
+ ? '—'
159
+ : String(conformer.refinement.forceFieldId);
160
+ default:
161
+ return '—';
162
+ }
163
+ }
164
+ /**
165
+ * The share of molecules in a conformer, as a percentage.
166
+ *
167
+ * A share that rounds to zero is written as `<0.1 %` instead: a conformer the
168
+ * search found and kept is populated by something, and `0 %` says it is not.
169
+ * @param share - The share from 0 to 1, or `null` when there is no energy.
170
+ * @returns The percentage, or a dash when it cannot be worked out.
171
+ */
172
+ function shareLabel(share) {
173
+ if (share === null)
174
+ return '—';
175
+ if (share > 0 && share < 0.001)
176
+ return '<0.1 %';
177
+ return formatPercent(share);
178
+ }
179
+ /**
180
+ * The energy to two decimals, or a dash when there is none.
181
+ *
182
+ * The unit is in the column header rather than in every cell, so the numbers
183
+ * line up and a row stays readable in a narrow panel.
184
+ * @param energy - kcal/mol, or `null`.
185
+ * @returns The label.
186
+ */
187
+ function energyLabel(energy) {
188
+ if (energy === null)
189
+ return '—';
190
+ if (Math.abs(energy) < ENERGY_RESOLUTION)
191
+ return '0.00';
192
+ return energy > 0 ? `+${energy.toFixed(2)}` : energy.toFixed(2);
193
+ }
194
+ /**
195
+ * Below this, two force-field energies are the same number to anyone reading
196
+ * them, and the duplicate-minimum test upstream has already decided they are
197
+ * distinct shapes.
198
+ */
199
+ const ENERGY_RESOLUTION = 0.005;
200
+ function headerStyle(column) {
201
+ return NUMERIC_CONFORMER_COLUMNS.has(column) ? numericStyle : undefined;
202
+ }
203
+ function cellStyle(column) {
204
+ return NUMERIC_CONFORMER_COLUMNS.has(column) ? numericStyle : undefined;
205
+ }
206
+ const tableStyle = { width: '100%' };
207
+ const numericStyle = {
208
+ textAlign: 'right',
209
+ fontVariantNumeric: 'tabular-nums',
210
+ };
211
+ /**
212
+ * The selected row is tinted with the site's own accent, so the table belongs
213
+ * to whichever site draws it; a row is a pointer only where a click does
214
+ * something.
215
+ * @param active - Whether this row is the selected one.
216
+ * @param selectable - Whether a click selects a row at all.
217
+ * @returns The row's inline style, or `undefined` when it needs none.
218
+ */
219
+ function rowStyle(active, selectable) {
220
+ if (active)
221
+ return selectable ? SELECTED_ROW : SELECTED_ROW_STATIC;
222
+ return selectable ? SELECTABLE_ROW : undefined;
223
+ }
224
+ const SELECTED_ROW_STATIC = {
225
+ background: 'color-mix(in oklab, var(--accent) 12%, white)',
226
+ fontWeight: 600,
227
+ };
228
+ const SELECTED_ROW = {
229
+ ...SELECTED_ROW_STATIC,
230
+ cursor: 'pointer',
231
+ };
232
+ const SELECTABLE_ROW = { cursor: 'pointer' };
233
+ const populationStyle = {
234
+ display: 'flex',
235
+ alignItems: 'center',
236
+ gap: 6,
237
+ fontVariantNumeric: 'tabular-nums',
238
+ };
239
+ /**
240
+ * The track is tinted with `color-mix` rather than `opacity`, which the fill
241
+ * would inherit: an opacity on the track composites its child too, so the bar
242
+ * would be as faint as the groove it sits in.
243
+ */
244
+ const barTrackStyle = {
245
+ display: 'block',
246
+ flex: '1 1 auto',
247
+ minWidth: 24,
248
+ height: 5,
249
+ borderRadius: 3,
250
+ backgroundColor: 'color-mix(in srgb, currentColor 22%, transparent)',
251
+ overflow: 'hidden',
252
+ };
253
+ const barFillStyle = {
254
+ display: 'block',
255
+ height: '100%',
256
+ borderRadius: 3,
257
+ backgroundColor: 'currentColor',
258
+ };
259
+ //# sourceMappingURL=ConformerTable.js.map
@@ -0,0 +1 @@
1
+ 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@@ -0,0 +1,30 @@
1
+ /**
2
+ * The columns a conformer table can draw, and the two sets a site usually
3
+ * wants.
4
+ *
5
+ * Their own module so `ConformerTable.tsx` exports a component and nothing
6
+ * else, which is what keeps fast refresh working on the sites that render it.
7
+ */
8
+ /** One column of a conformer table. */
9
+ export type ConformerColumn =
10
+ /** The 1-based rank, which is also the conformer's id. */
11
+ 'id'
12
+ /** The Boltzmann share, as a bar and a percentage. */
13
+ | 'population'
14
+ /** Energy above the most stable conformer, in the active ranking. */
15
+ | 'relative'
16
+ /** Total energy, in the active ranking. */
17
+ | 'total'
18
+ /** What the force field said before a refinement reordered the set. */
19
+ | 'forceFieldRelative'
20
+ /** The rank the conformer held before a refinement reordered the set. */
21
+ | 'forceFieldRank';
22
+ /** The columns a picker needs: which shape, how much of it, how far up. */
23
+ export declare const PICKER_COLUMNS: readonly ConformerColumn[];
24
+ /** The columns a reader of the ranking itself needs. */
25
+ export declare const RANKING_COLUMNS: readonly ConformerColumn[];
26
+ /** The heading of each column. The unit lives here, never in a cell. */
27
+ export declare const CONFORMER_COLUMN_LABELS: Record<ConformerColumn, string>;
28
+ /** The columns whose cells are numbers, and so are right-aligned and tabular. */
29
+ export declare const NUMERIC_CONFORMER_COLUMNS: ReadonlySet<ConformerColumn>;
30
+ //# sourceMappingURL=conformerColumns.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"conformerColumns.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/conformerColumns.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,uCAAuC;AACvC,MAAM,MAAM,eAAe;AACzB,0DAA0D;AACxD,IAAI;AACN,sDAAsD;GACpD,YAAY;AACd,qEAAqE;GACnE,UAAU;AACZ,2CAA2C;GACzC,OAAO;AACT,uEAAuE;GACrE,oBAAoB;AACtB,yEAAyE;GACvE,gBAAgB,CAAC;AAErB,2EAA2E;AAC3E,eAAO,MAAM,cAAc,EAAE,SAAS,eAAe,EAIpD,CAAC;AAEF,wDAAwD;AACxD,eAAO,MAAM,eAAe,EAAE,SAAS,eAAe,EAKrD,CAAC;AAEF,wEAAwE;AACxE,eAAO,MAAM,uBAAuB,EAAE,MAAM,CAAC,eAAe,EAAE,MAAM,CAOnE,CAAC;AAEF,iFAAiF;AACjF,eAAO,MAAM,yBAAyB,EAAE,WAAW,CAAC,eAAe,CAKjE,CAAC"}
@@ -0,0 +1,37 @@
1
+ /**
2
+ * The columns a conformer table can draw, and the two sets a site usually
3
+ * wants.
4
+ *
5
+ * Their own module so `ConformerTable.tsx` exports a component and nothing
6
+ * else, which is what keeps fast refresh working on the sites that render it.
7
+ */
8
+ /** The columns a picker needs: which shape, how much of it, how far up. */
9
+ export const PICKER_COLUMNS = [
10
+ 'id',
11
+ 'population',
12
+ 'relative',
13
+ ];
14
+ /** The columns a reader of the ranking itself needs. */
15
+ export const RANKING_COLUMNS = [
16
+ 'id',
17
+ 'population',
18
+ 'relative',
19
+ 'total',
20
+ ];
21
+ /** The heading of each column. The unit lives here, never in a cell. */
22
+ export const CONFORMER_COLUMN_LABELS = {
23
+ id: '#',
24
+ population: 'share',
25
+ relative: 'ΔE kcal/mol',
26
+ total: 'total kcal/mol',
27
+ forceFieldRelative: 'force field ΔE',
28
+ forceFieldRank: 'force field rank',
29
+ };
30
+ /** The columns whose cells are numbers, and so are right-aligned and tabular. */
31
+ export const NUMERIC_CONFORMER_COLUMNS = new Set([
32
+ 'relative',
33
+ 'total',
34
+ 'forceFieldRelative',
35
+ 'forceFieldRank',
36
+ ]);
37
+ //# sourceMappingURL=conformerColumns.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"conformerColumns.js","sourceRoot":"","sources":["../../../src/structure/ui/conformerColumns.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAiBH,2EAA2E;AAC3E,MAAM,CAAC,MAAM,cAAc,GAA+B;IACxD,IAAI;IACJ,YAAY;IACZ,UAAU;CACX,CAAC;AAEF,wDAAwD;AACxD,MAAM,CAAC,MAAM,eAAe,GAA+B;IACzD,IAAI;IACJ,YAAY;IACZ,UAAU;IACV,OAAO;CACR,CAAC;AAEF,wEAAwE;AACxE,MAAM,CAAC,MAAM,uBAAuB,GAAoC;IACtE,EAAE,EAAE,GAAG;IACP,UAAU,EAAE,OAAO;IACnB,QAAQ,EAAE,aAAa;IACvB,KAAK,EAAE,gBAAgB;IACvB,kBAAkB,EAAE,gBAAgB;IACpC,cAAc,EAAE,kBAAkB;CACnC,CAAC;AAEF,iFAAiF;AACjF,MAAM,CAAC,MAAM,yBAAyB,GAAiC,IAAI,GAAG,CAAC;IAC7E,UAAU;IACV,OAAO;IACP,oBAAoB;IACpB,gBAAgB;CACjB,CAAC,CAAC"}
package/lib/ui.d.ts CHANGED
@@ -17,6 +17,7 @@ export * from './hooks/ui/index.ts';
17
17
  export * from './i18n/ui/index.ts';
18
18
  export * from './language/ui/index.ts';
19
19
  export * from './overlay/ui/index.ts';
20
+ export * from './panel/ui/index.ts';
20
21
  export * from './parallel/ui/index.ts';
21
22
  export * from './pedagogy/ui/index.ts';
22
23
  export * from './periodic/ui/index.ts';
@@ -26,4 +27,8 @@ export * from './scatter/ui/index.ts';
26
27
  export * from './scatter3d/ui/index.ts';
27
28
  export * from './share/ui/index.ts';
28
29
  export * from './shared/ui/index.ts';
30
+ export type { ConformerTableProps } from './structure/ui/ConformerTable.tsx';
31
+ export { ConformerTable } from './structure/ui/ConformerTable.tsx';
32
+ export type { ConformerColumn } from './structure/ui/conformerColumns.ts';
33
+ export { CONFORMER_COLUMN_LABELS, PICKER_COLUMNS, RANKING_COLUMNS, } from './structure/ui/conformerColumns.ts';
29
34
  //# sourceMappingURL=ui.d.ts.map
package/lib/ui.d.ts.map CHANGED
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"ui.d.ts","sourceRoot":"","sources":["../src/ui.ts"],"names":[],"mappings":"AAAA,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AACrC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,sBAAsB,CAAC;AACrC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AAKrC,YAAY,EAAE,mBAAmB,EAAE,MAAM,mCAAmC,CAAC;AAC7E,OAAO,EAAE,cAAc,EAAE,MAAM,mCAAmC,CAAC;AACnE,YAAY,EAAE,eAAe,EAAE,MAAM,oCAAoC,CAAC;AAC1E,OAAO,EACL,uBAAuB,EACvB,cAAc,EACd,eAAe,GAChB,MAAM,oCAAoC,CAAC"}
package/lib/ui.js CHANGED
@@ -17,6 +17,7 @@ export * from "./hooks/ui/index.js";
17
17
  export * from "./i18n/ui/index.js";
18
18
  export * from "./language/ui/index.js";
19
19
  export * from "./overlay/ui/index.js";
20
+ export * from "./panel/ui/index.js";
20
21
  export * from "./parallel/ui/index.js";
21
22
  export * from "./pedagogy/ui/index.js";
22
23
  export * from "./periodic/ui/index.js";
@@ -26,4 +27,6 @@ export * from "./scatter/ui/index.js";
26
27
  export * from "./scatter3d/ui/index.js";
27
28
  export * from "./share/ui/index.js";
28
29
  export * from "./shared/ui/index.js";
30
+ export { ConformerTable } from "./structure/ui/ConformerTable.js";
31
+ export { CONFORMER_COLUMN_LABELS, PICKER_COLUMNS, RANKING_COLUMNS, } from "./structure/ui/conformerColumns.js";
29
32
  //# sourceMappingURL=ui.js.map
package/lib/ui.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"ui.js","sourceRoot":"","sources":["../src/ui.ts"],"names":[],"mappings":"AAAA,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AACrC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,sBAAsB,CAAC;AACrC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC"}
1
+ {"version":3,"file":"ui.js","sourceRoot":"","sources":["../src/ui.ts"],"names":[],"mappings":"AAAA,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AACrC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,sBAAsB,CAAC;AACrC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AAMrC,OAAO,EAAE,cAAc,EAAE,MAAM,kCAAmC,CAAC;AAEnE,OAAO,EACL,uBAAuB,EACvB,cAAc,EACd,eAAe,GAChB,MAAM,oCAAoC,CAAC"}
package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "react-cheminfo",
3
- "version": "0.28.0",
3
+ "version": "0.30.0",
4
4
  "license": "MIT",
5
5
  "description": "React components, hooks and framework-free helpers shared by the cheminfo sites: site chrome, citations, sharing, routing, pedagogy, charts, and the structure, orbital and 3D molecule viewers",
6
6
  "author": "Luc Patiny",
@@ -18,6 +18,7 @@
18
18
  "./build-info": "./lib/build-info.js",
19
19
  "./conformers": "./lib/conformers.js",
20
20
  "./core": "./lib/core.js",
21
+ "./ir": "./lib/ir.js",
21
22
  "./molecule3d": "./lib/molecule3d.js",
22
23
  "./orbital": "./lib/orbital.js",
23
24
  "./slides": "./lib/slides.js",
@@ -61,9 +62,14 @@
61
62
  },
62
63
  "dependencies": {
63
64
  "@formatjs/icu-messageformat-parser": "^3.5.20",
65
+ "@tanstack/react-virtual": "^3.14.13",
64
66
  "cheminfo-font": "^1.28.0",
67
+ "cheminfo-types": "^1.16.0",
68
+ "convert-to-jcamp": "^7.0.1",
65
69
  "intl-messageformat": "^11.2.15",
70
+ "ir-spectrum": "^4.2.0",
66
71
  "leven": "^4.1.0",
72
+ "ml-spectra-processing": "^14.35.1",
67
73
  "openchemlib": "^9.25.0",
68
74
  "react-markdown": "^10.1.0",
69
75
  "rehype-raw": "^7.0.0",
@@ -85,6 +91,7 @@
85
91
  "eslint": "^9.39.5",
86
92
  "eslint-config-cheminfo-react": "^20.1.0",
87
93
  "eslint-config-cheminfo-typescript": "^22.1.0",
94
+ "jsdom": "^30.1.1",
88
95
  "ml-dataset-iris": "^1.2.1",
89
96
  "ml-pca": "^4.1.1",
90
97
  "ml-signal-processing": "^2.2.2",
@@ -0,0 +1,117 @@
1
+ /**
2
+ * How a number is written wherever a chart writes one.
3
+ *
4
+ * The axis decides, not the number: the precision comes from the tick step, and
5
+ * the notation from the largest tick, so every label on one axis is written the
6
+ * same way and a reader can run an eye down a column of them. `chartAxisScale`
7
+ * works both out; this is where they turn into text.
8
+ *
9
+ * It is a second way of writing the labels `chartAxisScale` already carries,
10
+ * and it exists because the two answer different questions. A figure lifts a
11
+ * common power of ten into its axis title and writes short labels under it — a
12
+ * chart whose axis title is fixed by the measurement cannot, so a spectrum
13
+ * writes the magnitude into each label instead.
14
+ */
15
+
16
+ import type { ChartAxisScale } from './chartAxisScale.ts';
17
+
18
+ /**
19
+ * Write a number the way an axis label or a readout wants it.
20
+ *
21
+ * The decimals come from the axis, so every label on it is written to the same
22
+ * precision — but a tick that happens to land on a round number then reads
23
+ * `500.0000` where `500` was meant, and half its width is zeros carrying
24
+ * nothing. They are trimmed off the end only, never out of the middle, so
25
+ * `500.0002` keeps every digit it needs.
26
+ *
27
+ * `toFixed` also writes `-0` for anything that rounds to zero from below, which
28
+ * is never what an axis means and is jarring on the one tick a chemist looks at
29
+ * most.
30
+ * @param value - The number to write.
31
+ * @param decimals - How many decimals to write it to, as `niceTicks` derived.
32
+ * @returns The label.
33
+ */
34
+ export function formatNumber(value: number, decimals: number): string {
35
+ const text = value.toFixed(Math.min(20, Math.max(0, Math.floor(decimals))));
36
+ const trimmed = text.includes('.') ? text.replace(/\.?0+$/, '') : text;
37
+ return trimmed === '-0' ? '0' : trimmed;
38
+ }
39
+
40
+ /**
41
+ * The magnitude above which a number is quicker read as a power of ten.
42
+ *
43
+ * An ion count is quoted in whatever the instrument counted in, so an intensity
44
+ * axis written out in full reads `200000000` — nine digits a reader has to group
45
+ * into threes before knowing which power of ten they are looking at, and wide
46
+ * enough to run into the axis title printed beside them. Above this the same
47
+ * tick is written `2e+8`, which says the magnitude first and in four characters.
48
+ *
49
+ * A hundred thousand rather than a million because that is where a number stops
50
+ * being read at a glance, and because it is the threshold every intensity in the
51
+ * mass side is already written against — a colourbar and an axis that disagreed
52
+ * about how one count is spelled would read as two measurements.
53
+ */
54
+ export const SCIENTIFIC_ABOVE = 1e5;
55
+
56
+ /**
57
+ * The magnitude below which the digits that mean anything are all behind zeros.
58
+ *
59
+ * The mirror of `SCIENTIFIC_ABOVE`: `0.00002` is four characters of nothing
60
+ * followed by the one digit that was measured.
61
+ */
62
+ export const SCIENTIFIC_BELOW = 1e-4;
63
+
64
+ /**
65
+ * Write a number as a mantissa and a power of ten.
66
+ *
67
+ * With no precision asked for, the mantissa keeps only the digits it needs — a
68
+ * tick at a hundred and fifty million is `1.5e+8` and the one above it `2e+8`,
69
+ * rather than both being padded to the same width with zeros that say nothing.
70
+ * The value is rounded to a few significant digits first, because a tick is
71
+ * reached by multiplying a step by an index and `3 * 0.1` is `0.30000000000000004`
72
+ * — which the shortest form would write out in full, every digit of it noise.
73
+ * @param value - The number to write.
74
+ * @param digits - How many decimals the mantissa carries. Left out, it carries
75
+ * as few as tell this number from its neighbours.
76
+ * @returns The number in scientific notation, or `0` for zero, which has no
77
+ * exponent and is written the same way on any axis.
78
+ */
79
+ export function formatScientific(value: number, digits?: number): string {
80
+ if (value === 0) return '0';
81
+ if (digits === undefined) {
82
+ return Number(value.toPrecision(SCIENTIFIC_DIGITS)).toExponential();
83
+ }
84
+ return value.toExponential(Math.min(100, Math.max(0, Math.floor(digits))));
85
+ }
86
+
87
+ /**
88
+ * How one axis writes every one of its labels.
89
+ *
90
+ * The notation is chosen once, from the largest tick on the axis, and then used
91
+ * for all of them — including the small ones and the zero. An axis is read by
92
+ * running an eye along it, and one whose labels changed notation partway would
93
+ * have to be read a label at a time instead.
94
+ * @param axis - The axis, as `chartAxisScale` divided it.
95
+ * @returns A writer for every label on that axis.
96
+ */
97
+ export function axisLabeller(axis: ChartAxisScale): (value: number) => string {
98
+ const { values, decimals } = axis;
99
+ let largest = 0;
100
+ for (const tick of values) {
101
+ const magnitude = Math.abs(tick);
102
+ if (magnitude > largest) largest = magnitude;
103
+ }
104
+ const scientific =
105
+ largest >= SCIENTIFIC_ABOVE || (largest > 0 && largest < SCIENTIFIC_BELOW);
106
+ return scientific
107
+ ? (value) => formatScientific(value)
108
+ : (value) => formatNumber(value, decimals);
109
+ }
110
+
111
+ /**
112
+ * How many significant digits survive the rounding that sheds floating noise.
113
+ *
114
+ * A tick is 1, 2 or 5 times a power of ten times an index, so two digits carry
115
+ * every one of them and six is room to spare for a readout written this way.
116
+ */
117
+ const SCIENTIFIC_DIGITS = 6;