matterviz 0.3.4 → 0.3.6

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (852) hide show
  1. package/.vscode/launch.json +13 -0
  2. package/.vscodeignore +7 -0
  3. package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
  4. package/dist/assets/browser-DdDecX_W.js +1 -0
  5. package/dist/assets/export-qgn-H9y6.js +2 -0
  6. package/dist/assets/main-DiKYzti2.css +1 -0
  7. package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
  8. package/dist/extension.js +31293 -0
  9. package/dist/src/lib/FilePicker.svelte +360 -0
  10. package/dist/src/lib/MillerIndexInput.svelte +66 -0
  11. package/dist/src/lib/api/mp.ts +26 -0
  12. package/dist/src/lib/api/optimade.ts +204 -0
  13. package/dist/src/lib/app.css +247 -0
  14. package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  19. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  20. package/dist/src/lib/brillouin/compute.ts +529 -0
  21. package/dist/src/lib/brillouin/index.ts +8 -0
  22. package/dist/src/lib/brillouin/types.ts +51 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  25. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  26. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  27. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  28. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  29. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  30. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  31. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  32. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  33. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  34. package/dist/src/lib/colors/index.ts +249 -0
  35. package/dist/src/lib/composition/BarChart.svelte +297 -0
  36. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  37. package/dist/src/lib/composition/Composition.svelte +165 -0
  38. package/dist/src/lib/composition/Formula.svelte +268 -0
  39. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  40. package/dist/src/lib/composition/PieChart.svelte +323 -0
  41. package/dist/src/lib/composition/format.ts +155 -0
  42. package/dist/src/lib/composition/index.ts +37 -0
  43. package/dist/src/lib/composition/parse.ts +605 -0
  44. package/dist/src/lib/constants.ts +134 -0
  45. package/dist/src/lib/controls.ts +42 -0
  46. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  47. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  48. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  49. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  50. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  51. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  52. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  53. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  54. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  55. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  56. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  57. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  58. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  59. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  60. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  61. package/dist/src/lib/convex-hull/index.ts +202 -0
  62. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  63. package/dist/src/lib/convex-hull/types.ts +267 -0
  64. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  65. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  66. package/dist/src/lib/coordination/index.ts +9 -0
  67. package/dist/src/lib/effects.svelte.ts +48 -0
  68. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  69. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  70. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  71. package/dist/src/lib/element/ElementStats.svelte +80 -0
  72. package/dist/src/lib/element/ElementTile.svelte +484 -0
  73. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  74. package/dist/src/lib/element/data.ts +14 -0
  75. package/dist/src/lib/element/index.ts +8 -0
  76. package/dist/src/lib/element/types.ts +62 -0
  77. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  78. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  79. package/dist/src/lib/feedback/index.ts +4 -0
  80. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  81. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  84. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  85. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  86. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  87. package/dist/src/lib/fermi-surface/export.ts +64 -0
  88. package/dist/src/lib/fermi-surface/index.ts +14 -0
  89. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  90. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  91. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  92. package/dist/src/lib/fermi-surface/types.ts +159 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  94. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  95. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  96. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  97. package/dist/src/lib/icons.ts +650 -0
  98. package/dist/src/lib/index.ts +61 -0
  99. package/dist/src/lib/io/decompress.ts +92 -0
  100. package/dist/src/lib/io/export.ts +385 -0
  101. package/dist/src/lib/io/fetch.ts +46 -0
  102. package/dist/src/lib/io/file-drop.ts +51 -0
  103. package/dist/src/lib/io/index.ts +7 -0
  104. package/dist/src/lib/io/is-binary.ts +24 -0
  105. package/dist/src/lib/io/types.ts +8 -0
  106. package/dist/src/lib/io/url-drop.ts +141 -0
  107. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  108. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  109. package/dist/src/lib/isosurface/index.ts +7 -0
  110. package/dist/src/lib/isosurface/parse.ts +656 -0
  111. package/dist/src/lib/isosurface/slice.ts +175 -0
  112. package/dist/src/lib/isosurface/types.ts +309 -0
  113. package/dist/src/lib/labels.ts +320 -0
  114. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  115. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  116. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  117. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  118. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  119. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  120. package/dist/src/lib/layout/fullscreen.ts +65 -0
  121. package/dist/src/lib/layout/index.ts +11 -0
  122. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  123. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  124. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  125. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  126. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  127. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  128. package/dist/src/lib/marching-cubes.ts +614 -0
  129. package/dist/src/lib/math.ts +1081 -0
  130. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  131. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  132. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  133. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  134. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  135. package/dist/src/lib/overlays/index.ts +3 -0
  136. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  137. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  138. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  139. package/dist/src/lib/periodic-table/index.ts +12 -0
  140. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  144. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  145. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  146. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  147. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  148. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  149. package/dist/src/lib/phase-diagram/index.ts +13 -0
  150. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  151. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  152. package/dist/src/lib/phase-diagram/types.ts +144 -0
  153. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  154. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  155. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  156. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  157. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  158. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  159. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  160. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  161. package/dist/src/lib/plot/FillArea.svelte +223 -0
  162. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  163. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  164. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  165. package/dist/src/lib/plot/Line.svelte +84 -0
  166. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  167. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  168. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  169. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  170. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  171. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  172. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  173. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  174. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  175. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  176. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  177. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  178. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  179. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  180. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  181. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  182. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  183. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  184. package/dist/src/lib/plot/auto-place.ts +184 -0
  185. package/dist/src/lib/plot/axis-utils.ts +122 -0
  186. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  187. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  188. package/dist/src/lib/plot/data-transform.ts +69 -0
  189. package/dist/src/lib/plot/defaults.ts +9 -0
  190. package/dist/src/lib/plot/fill-utils.ts +494 -0
  191. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  192. package/dist/src/lib/plot/index.ts +53 -0
  193. package/dist/src/lib/plot/interactions.ts +119 -0
  194. package/dist/src/lib/plot/layout.ts +425 -0
  195. package/dist/src/lib/plot/reference-line.ts +426 -0
  196. package/dist/src/lib/plot/scales.ts +654 -0
  197. package/dist/src/lib/plot/svg.ts +23 -0
  198. package/dist/src/lib/plot/types.ts +1144 -0
  199. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  200. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  201. package/dist/src/lib/plot/utils.ts +11 -0
  202. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  203. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  204. package/dist/src/lib/rdf/index.ts +27 -0
  205. package/dist/src/lib/sanitize.ts +126 -0
  206. package/dist/src/lib/settings.ts +1479 -0
  207. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  208. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  209. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  210. package/dist/src/lib/spectral/Dos.svelte +697 -0
  211. package/dist/src/lib/spectral/helpers.ts +1381 -0
  212. package/dist/src/lib/spectral/index.ts +8 -0
  213. package/dist/src/lib/spectral/types.ts +112 -0
  214. package/dist/src/lib/state.svelte.ts +64 -0
  215. package/dist/src/lib/structure/Arrow.svelte +72 -0
  216. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  217. package/dist/src/lib/structure/Bond.svelte +140 -0
  218. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  219. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  220. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  221. package/dist/src/lib/structure/Lattice.svelte +196 -0
  222. package/dist/src/lib/structure/Structure.svelte +2248 -0
  223. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  224. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  225. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  226. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  227. package/dist/src/lib/structure/atom-properties.ts +316 -0
  228. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  229. package/dist/src/lib/structure/bonding.ts +944 -0
  230. package/dist/src/lib/structure/export.ts +861 -0
  231. package/dist/src/lib/structure/index.ts +291 -0
  232. package/dist/src/lib/structure/label-placement.ts +130 -0
  233. package/dist/src/lib/structure/measure.ts +45 -0
  234. package/dist/src/lib/structure/parse.ts +1705 -0
  235. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  236. package/dist/src/lib/structure/pbc.ts +164 -0
  237. package/dist/src/lib/structure/supercell.ts +226 -0
  238. package/dist/src/lib/structure/validation.ts +11 -0
  239. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  240. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  241. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  242. package/dist/src/lib/symmetry/index.ts +348 -0
  243. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  244. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  245. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  246. package/dist/src/lib/table/index.ts +139 -0
  247. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  248. package/dist/src/lib/theme/index.ts +107 -0
  249. package/dist/src/lib/theme/themes.mjs +297 -0
  250. package/dist/src/lib/time.ts +71 -0
  251. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  252. package/dist/src/lib/tooltip/index.ts +2 -0
  253. package/dist/src/lib/tooltip/types.ts +13 -0
  254. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  255. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  256. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  257. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  258. package/dist/src/lib/trajectory/constants.ts +7 -0
  259. package/dist/src/lib/trajectory/extract.ts +196 -0
  260. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  261. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
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  263. package/dist/src/lib/trajectory/index.ts +218 -0
  264. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  265. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  266. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  267. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  268. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  269. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  270. package/dist/src/lib/trajectory/plotting.ts +599 -0
  271. package/dist/src/lib/trajectory/types.ts +13 -0
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  273. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  274. package/dist/src/lib/xrd/broadening.ts +130 -0
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  276. package/dist/src/lib/xrd/index.ts +38 -0
  277. package/dist/src/lib/xrd/parse.ts +858 -0
  278. package/dist/webview.js +29421 -0
  279. package/icon.png +0 -0
  280. package/license +1 -1
  281. package/matterviz-0.3.2.vsix +0 -0
  282. package/matterviz-0.3.4.vsix +0 -0
  283. package/matterviz-0.3.5.vsix +0 -0
  284. package/package.json +1461 -231
  285. package/readme.md +171 -98
  286. package/scripts/sync-config.ts +101 -0
  287. package/src/declarations.d.ts +2 -0
  288. package/src/extension.ts +972 -0
  289. package/src/node-io.ts +65 -0
  290. package/src/types.ts +17 -0
  291. package/src/webview/JsonBrowser.svelte +1079 -0
  292. package/src/webview/PlotPanel.svelte +346 -0
  293. package/src/webview/detect.ts +444 -0
  294. package/src/webview/main.ts +764 -0
  295. package/src/webview/plot-utils.ts +250 -0
  296. package/test-fixtures/all-viz-types.json.gz +0 -0
  297. package/test-fixtures/plot-demo-data.json.gz +0 -0
  298. package/tests/detect.test.ts +604 -0
  299. package/tests/extension.test.ts +2041 -0
  300. package/tests/node-io.test.ts +39 -0
  301. package/tests/plot-utils.test.ts +302 -0
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  304. package/tests/webview.test.ts +231 -0
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  313. package/dist/MillerIndexInput.svelte +0 -66
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  315. package/dist/api/mp.d.ts +0 -6
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  317. package/dist/api/optimade.d.ts +0 -45
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  320. package/dist/brillouin/BrillouinZone.svelte +0 -543
  321. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
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@@ -1,1184 +0,0 @@
1
- <script lang="ts">
2
- import type { ColorSchemeName, D3InterpolateName } from '../colors'
3
- import { AXIS_COLORS, ELEMENT_COLOR_SCHEMES } from '../colors'
4
- import IsosurfaceControls from '../isosurface/IsosurfaceControls.svelte'
5
- import type { IsosurfaceSettings, VolumetricData } from '../isosurface/types'
6
- import { format_num } from '../labels'
7
- import { SettingsSection } from '../layout'
8
- import { to_degrees, to_radians } from '../math'
9
- import DraggablePane from '../overlays/DraggablePane.svelte'
10
- import { ColorScaleSelect } from '../plot'
11
- import type { VectorLayerConfig } from '../settings'
12
- import { DEFAULTS, SETTINGS_CONFIG, VECTOR_COLOR_MODES } from '../settings'
13
- import type { AnyStructure } from './'
14
- import {
15
- default_vector_configs,
16
- get_structure_vector_keys,
17
- Lattice,
18
- StructureScene,
19
- VECTOR_PALETTE,
20
- } from './'
21
- import type { AtomColorConfig } from './atom-properties'
22
- import { is_valid_supercell_input } from './supercell'
23
- import type { CellType } from '../symmetry'
24
- import type { MoyoDataset } from '@spglib/moyo-wasm'
25
- import type { ComponentProps } from 'svelte'
26
- import Select from 'svelte-multiselect'
27
- import { tooltip } from 'svelte-multiselect/attachments'
28
-
29
- let {
30
- controls_open = $bindable(false),
31
- scene_props = $bindable({}),
32
- lattice_props = $bindable({
33
- show_cell_vectors: DEFAULTS.structure.show_cell_vectors,
34
- cell_edge_color: DEFAULTS.structure.cell_edge_color,
35
- cell_edge_opacity: DEFAULTS.structure.cell_edge_opacity,
36
- cell_surface_color: DEFAULTS.structure.cell_surface_color,
37
- cell_surface_opacity: DEFAULTS.structure.cell_surface_opacity,
38
- cell_edge_width: DEFAULTS.structure.cell_edge_width,
39
- }),
40
- show_image_atoms = $bindable(DEFAULTS.structure.show_image_atoms),
41
- supercell_scaling = $bindable(`1x1x1`),
42
- background_color = $bindable(),
43
- background_opacity = $bindable(DEFAULTS.background_opacity),
44
- color_scheme = $bindable(DEFAULTS.color_scheme),
45
- atom_color_config = $bindable({
46
- mode: DEFAULTS.structure.atom_color_mode,
47
- scale: DEFAULTS.structure.atom_color_scale,
48
- scale_type: DEFAULTS.structure.atom_color_scale_type,
49
- }),
50
- structure = undefined,
51
- supercell_loading = $bindable(false),
52
- sym_data = null,
53
- cell_type = $bindable(`original`),
54
- volumetric_data = $bindable<VolumetricData[]>(),
55
- isosurface_settings = $bindable<IsosurfaceSettings>(),
56
- active_volume_idx = $bindable(0),
57
- pane_props = {},
58
- toggle_props = {},
59
- ...rest
60
- }: Omit<ComponentProps<typeof DraggablePane>, `children`> & {
61
- controls_open?: boolean // Control pane state
62
- scene_props?: ComponentProps<typeof StructureScene>
63
- lattice_props?: ComponentProps<typeof Lattice>
64
- show_image_atoms?: boolean
65
- supercell_scaling?: string
66
- background_color?: string
67
- background_opacity?: number
68
- color_scheme?: string
69
- atom_color_config?: Partial<AtomColorConfig>
70
- structure?: AnyStructure
71
- supercell_loading?: boolean
72
- sym_data?: MoyoDataset | null
73
- cell_type?: CellType // Cell type: original, conventional, or primitive
74
- volumetric_data?: VolumetricData[] // Volumetric data volumes for isosurface controls
75
- isosurface_settings?: IsosurfaceSettings // Isosurface rendering settings
76
- active_volume_idx?: number // Active volume index
77
- pane_props?: ComponentProps<typeof DraggablePane>[`pane_props`]
78
- toggle_props?: ComponentProps<typeof DraggablePane>[`toggle_props`]
79
- } = $props()
80
-
81
- // Color scheme selection state
82
- let color_scheme_selected = $state([color_scheme])
83
- $effect(() => {
84
- if (color_scheme_selected.length > 0) {
85
- color_scheme = color_scheme_selected[0] as string
86
- }
87
- })
88
-
89
- // Atom color config selection state
90
- let color_scale_selected = $state<D3InterpolateName[]>([
91
- atom_color_config.scale || DEFAULTS.structure.atom_color_scale,
92
- ])
93
-
94
- // Sync local selection to config
95
- $effect(() => {
96
- if (
97
- color_scale_selected[0] && color_scale_selected[0] !== atom_color_config.scale
98
- ) atom_color_config.scale = color_scale_selected[0]
99
- })
100
- // Sync config to local selection (for external updates)
101
- $effect(() => {
102
- if (
103
- atom_color_config.scale && atom_color_config.scale !== color_scale_selected[0]
104
- ) color_scale_selected = [atom_color_config.scale]
105
- })
106
- // Auto-set scale_type based on mode
107
- $effect(() => {
108
- if (atom_color_config.mode === `wyckoff`) {
109
- atom_color_config.scale_type = `categorical`
110
- } else if (atom_color_config.mode === `coordination`) {
111
- atom_color_config.scale_type = `continuous`
112
- }
113
- })
114
-
115
- // Atom label color management
116
- let site_label_hex_color = $state(
117
- scene_props.site_label_color || DEFAULTS.structure.site_label_color,
118
- )
119
- let site_label_bg_hex_color = $state(
120
- scene_props.site_label_bg_color || DEFAULTS.structure.site_label_bg_color,
121
- )
122
- let site_label_background_opacity = $state(0)
123
-
124
- $effect(() => {
125
- scene_props.site_label_color = site_label_hex_color
126
- scene_props.site_label_bg_color =
127
- `color-mix(in srgb, ${site_label_bg_hex_color} ${
128
- format_num(site_label_background_opacity, `.1~%`)
129
- }, transparent)`
130
- })
131
-
132
- // Ensure site_label_offset is always available
133
- scene_props.site_label_offset ??= [...DEFAULTS.structure.site_label_offset]
134
-
135
- // Collect available vector property keys from the structure
136
- let available_vector_keys = $derived(
137
- structure ? get_structure_vector_keys(structure) : [],
138
- )
139
- function is_key_visible(key: string): boolean {
140
- return scene_props.vector_configs?.[key]?.visible !== false
141
- }
142
-
143
- let any_vectors_visible = $derived(available_vector_keys.some(is_key_visible))
144
-
145
- function update_vector_config(key: string, patch: Partial<VectorLayerConfig>) {
146
- const configs = { ...scene_props.vector_configs }
147
- configs[key] = {
148
- ...(configs[key] ?? { visible: true, color: null, scale: null }),
149
- ...patch,
150
- }
151
- scene_props.vector_configs = configs
152
- }
153
-
154
- // Detect if structure has lattice (can create supercells)
155
- let has_lattice = $derived(
156
- structure && `lattice` in structure && structure.lattice !== undefined,
157
- )
158
-
159
- // Validate supercell input
160
- let supercell_input_valid = $derived(is_valid_supercell_input(supercell_scaling))
161
-
162
- // Ensure rotation is always an array
163
- $effect(() => {
164
- scene_props.rotation ??= [...DEFAULTS.structure.rotation]
165
- })
166
-
167
- let rotation_degrees = $derived(
168
- scene_props.rotation?.map((rad) => {
169
- const deg = to_degrees(rad)
170
- // Convert to [0, 360] range for UI display
171
- return ((deg % 360) + 360) % 360
172
- }) ?? [0, 0, 0],
173
- )
174
-
175
- function update_rotation(axis: `x` | `y` | `z`, degrees: number) {
176
- scene_props.rotation ??= [0, 0, 0]
177
- const axis_index = { x: 0, y: 1, z: 2 }[axis]
178
- const clamped = Math.max(0, Math.min(360, degrees))
179
- const norm = ((clamped % 360) + 360) % 360
180
- scene_props.rotation[axis_index] = to_radians(norm)
181
- // Trigger reactivity by creating new array
182
- scene_props.rotation = [...scene_props.rotation]
183
- }
184
-
185
- // Helper function to get example set of colors from an element color scheme
186
- function get_representative_colors(scheme_name: string): string[] {
187
- const scheme = ELEMENT_COLOR_SCHEMES[scheme_name as ColorSchemeName]
188
- if (!scheme) return []
189
-
190
- // Get colors for common elements: H, C, N, O, Fe, Ca, Si, Al
191
- const sample_elements = [`H`, `C`, `N`, `O`, `Fe`, `Ca`, `Si`, `Al`]
192
- return sample_elements
193
- .slice(0, 4) // Take first 4
194
- .map((el) => scheme[el] || scheme.H || `#cccccc`)
195
- .filter(Boolean)
196
- }
197
- </script>
198
-
199
- <DraggablePane
200
- bind:show={controls_open}
201
- resizable="both"
202
- pane_props={{
203
- ...pane_props,
204
- class: `controls-pane ${pane_props?.class ?? ``}`,
205
- style: `--pane-max-height: 70vh; ${pane_props?.style ?? ``}`,
206
- }}
207
- toggle_props={{
208
- title: controls_open ? `` : `Structure controls`,
209
- ...toggle_props,
210
- class: `structure-controls-toggle ${toggle_props?.class ?? ``}`,
211
- }}
212
- {...rest}
213
- >
214
- {#if volumetric_data?.length && isosurface_settings}
215
- <IsosurfaceControls
216
- bind:settings={isosurface_settings}
217
- volumes={volumetric_data}
218
- bind:active_volume_idx
219
- />
220
- {/if}
221
-
222
- <SettingsSection
223
- title="Visibility"
224
- current_values={{
225
- show_atoms: scene_props.show_atoms,
226
- show_bonds: scene_props.show_bonds,
227
- show_image_atoms,
228
- show_site_labels: scene_props.show_site_labels,
229
- show_site_indices: scene_props.show_site_indices,
230
- vector_configs: scene_props.vector_configs,
231
- show_cell_vectors: lattice_props.show_cell_vectors,
232
- }}
233
- on_reset={() => {
234
- scene_props.show_atoms = DEFAULTS.structure.show_atoms
235
- scene_props.show_bonds = DEFAULTS.structure.show_bonds
236
- scene_props.show_site_labels = DEFAULTS.structure.show_site_labels
237
- scene_props.show_site_indices = DEFAULTS.structure.show_site_indices
238
- scene_props.vector_configs = default_vector_configs(available_vector_keys)
239
- show_image_atoms = DEFAULTS.structure.show_image_atoms
240
- lattice_props.show_cell_vectors = DEFAULTS.structure.show_cell_vectors
241
- }}
242
- style="display: flex; flex-direction: row; flex-wrap: wrap; gap: 12pt"
243
- >
244
- Show <label
245
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.show_atoms.description })}
246
- style="gap: 6pt"
247
- >
248
- <input type="checkbox" bind:checked={scene_props.show_atoms} />
249
- Atoms
250
- </label>
251
- <label
252
- {@attach tooltip({
253
- content: SETTINGS_CONFIG.structure.show_image_atoms.description,
254
- })}
255
- style="gap: 6pt"
256
- >
257
- <input type="checkbox" bind:checked={show_image_atoms} />
258
- Image Atoms
259
- </label>
260
- <label
261
- {@attach tooltip({
262
- content: SETTINGS_CONFIG.structure.show_site_labels.description,
263
- })}
264
- style="gap: 6pt"
265
- >
266
- <input type="checkbox" bind:checked={scene_props.show_site_labels} />
267
- Site Labels
268
- </label>
269
- <label
270
- {@attach tooltip({
271
- content: SETTINGS_CONFIG.structure.show_site_indices.description,
272
- })}
273
- style="gap: 6pt"
274
- >
275
- <input type="checkbox" bind:checked={scene_props.show_site_indices} />
276
- Site Indices
277
- </label>
278
- {#if available_vector_keys.length > 0}
279
- {#each available_vector_keys as key, idx (key)}
280
- <label
281
- {@attach tooltip({
282
- content: `Toggle ${key} vectors`,
283
- })}
284
- style="gap: 4pt"
285
- >
286
- <input
287
- type="checkbox"
288
- checked={is_key_visible(key)}
289
- onchange={() => update_vector_config(key, { visible: !is_key_visible(key) })}
290
- />
291
- <input
292
- type="color"
293
- aria-label={`${key} vector color`}
294
- value={scene_props.vector_configs?.[key]?.color ??
295
- VECTOR_PALETTE[idx % VECTOR_PALETTE.length]}
296
- onchange={(evt) =>
297
- update_vector_config(key, {
298
- color: (evt.target as HTMLInputElement).value,
299
- })}
300
- style="width: 22px; height: 22px; padding: 0; border: none; cursor: pointer"
301
- />
302
- {key}
303
- {#if scene_props.vector_configs?.[key]?.color != null}
304
- <button
305
- type="button"
306
- aria-label={`Reset ${key} color to default`}
307
- onclick={() => update_vector_config(key, { color: null })}
308
- style="padding: 0 3pt; font-size: 0.8em; line-height: 1; cursor: pointer"
309
- >
310
- ×
311
- </button>
312
- {/if}
313
- </label>
314
- {/each}
315
- {/if}
316
- <label style="gap: 6pt">
317
- <input type="checkbox" bind:checked={lattice_props.show_cell_vectors} />
318
- Lattice Vectors
319
- </label>
320
- <label
321
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.show_bonds.description })}
322
- style="gap: 6pt"
323
- >
324
- Bonds:
325
- <select bind:value={scene_props.show_bonds}>
326
- {#each Object.entries(SETTINGS_CONFIG.structure.show_bonds.enum ?? {}) as
327
- [value, label]
328
- (value)
329
- }
330
- <option {value}>{label}</option>
331
- {/each}
332
- </select>
333
- </label>
334
- </SettingsSection>
335
-
336
- <SettingsSection
337
- title="Camera"
338
- current_values={{
339
- camera_projection: scene_props.camera_projection,
340
- auto_rotate: scene_props.auto_rotate,
341
- rotate_speed: scene_props.rotate_speed,
342
- zoom_speed: scene_props.zoom_speed,
343
- pan_speed: scene_props.pan_speed,
344
- zoom_to_cursor: scene_props.zoom_to_cursor,
345
- rotation_damping: scene_props.rotation_damping,
346
- rotation: scene_props.rotation,
347
- }}
348
- on_reset={() => {
349
- scene_props.camera_projection = DEFAULTS.structure.camera_projection
350
- scene_props.auto_rotate = DEFAULTS.structure.auto_rotate
351
- scene_props.rotate_speed = DEFAULTS.structure.rotate_speed
352
- scene_props.zoom_speed = DEFAULTS.structure.zoom_speed
353
- scene_props.pan_speed = DEFAULTS.structure.pan_speed
354
- scene_props.zoom_to_cursor = DEFAULTS.structure.zoom_to_cursor
355
- scene_props.rotation_damping = DEFAULTS.structure.rotation_damping
356
- scene_props.rotation = [...DEFAULTS.structure.rotation]
357
- }}
358
- >
359
- <label>
360
- <span
361
- {@attach tooltip({
362
- content: SETTINGS_CONFIG.structure.camera_projection.description,
363
- })}
364
- >
365
- Projection
366
- </span>
367
- <select bind:value={scene_props.camera_projection}>
368
- {#each Object.entries(
369
- SETTINGS_CONFIG.structure.camera_projection.enum ?? {},
370
- ) as
371
- [value, label]
372
- (value)
373
- }
374
- <option {value}>{label}</option>
375
- {/each}
376
- </select>
377
- </label>
378
- <label
379
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.auto_rotate.description })}
380
- >
381
- Auto-rotate speed
382
- <input
383
- type="number"
384
- min={0}
385
- max={2}
386
- step={0.01}
387
- bind:value={scene_props.auto_rotate}
388
- />
389
- <input
390
- type="range"
391
- min={0}
392
- max={2}
393
- step={0.01}
394
- bind:value={scene_props.auto_rotate}
395
- />
396
- </label>
397
- <label
398
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.rotate_speed.description })}
399
- >
400
- Rotate speed
401
- <input
402
- type="number"
403
- min={0}
404
- max={2}
405
- step={0.05}
406
- bind:value={scene_props.rotate_speed}
407
- />
408
- <input
409
- type="range"
410
- min={0}
411
- max={2}
412
- step={0.05}
413
- bind:value={scene_props.rotate_speed}
414
- />
415
- </label>
416
- <label
417
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.zoom_speed.description })}
418
- >
419
- Zoom speed
420
- <input
421
- type="number"
422
- min={0.1}
423
- max={0.8}
424
- step={0.02}
425
- bind:value={scene_props.zoom_speed}
426
- />
427
- <input
428
- type="range"
429
- min={0.1}
430
- max={0.8}
431
- step={0.02}
432
- bind:value={scene_props.zoom_speed}
433
- />
434
- </label>
435
- <label
436
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.pan_speed.description })}
437
- >
438
- Pan speed
439
- <input
440
- type="number"
441
- min={0}
442
- max={2}
443
- step={0.01}
444
- bind:value={scene_props.pan_speed}
445
- />
446
- <input
447
- type="range"
448
- min={0}
449
- max={2}
450
- step={0.01}
451
- bind:value={scene_props.pan_speed}
452
- />
453
- </label>
454
- <label
455
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.zoom_to_cursor.description })}
456
- >
457
- <input type="checkbox" bind:checked={scene_props.zoom_to_cursor} />
458
- <span>Zoom to cursor</span>
459
- </label>
460
- <label
461
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.rotation_damping.description })}
462
- >
463
- Rotation damping
464
- <input
465
- type="number"
466
- min={0.01}
467
- max={0.3}
468
- step={0.01}
469
- bind:value={scene_props.rotation_damping}
470
- />
471
- <input
472
- type="range"
473
- min={0.01}
474
- max={0.3}
475
- step={0.01}
476
- bind:value={scene_props.rotation_damping}
477
- />
478
- </label>
479
-
480
- Axis Rotation
481
- <div class="rotation-axes">
482
- {#each AXIS_COLORS as [axis, color], idx (axis)}
483
- <div>
484
- <div
485
- {@attach tooltip()}
486
- title="{axis}-axis rotation in degrees"
487
- style:color
488
- >
489
- <span>{axis.toUpperCase()} = </span>
490
- <input
491
- type="number"
492
- min={0}
493
- max={360}
494
- step={1}
495
- value={rotation_degrees[idx].toFixed(0)}
496
- oninput={(event) =>
497
- update_rotation(axis, Number(event.currentTarget.value))}
498
- style:color
499
- style="margin: 0"
500
- />
501
- °
502
- </div>
503
- <input
504
- type="range"
505
- min={0}
506
- max={360}
507
- step={1}
508
- value={rotation_degrees[idx].toFixed(0)}
509
- oninput={(event) => update_rotation(axis, Number(event.currentTarget.value))}
510
- style:--thumb-color={color}
511
- style="width: 100%"
512
- />
513
- </div>
514
- {/each}
515
- </div>
516
- </SettingsSection>
517
-
518
- <SettingsSection
519
- title="Atoms"
520
- current_values={{
521
- atom_radius: scene_props.atom_radius,
522
- same_size_atoms: scene_props.same_size_atoms,
523
- color_scheme,
524
- ...atom_color_config,
525
- }}
526
- on_reset={() => {
527
- scene_props.atom_radius = DEFAULTS.structure.atom_radius
528
- scene_props.same_size_atoms = DEFAULTS.structure.same_size_atoms
529
- color_scheme = DEFAULTS.color_scheme
530
- color_scheme_selected = [DEFAULTS.color_scheme]
531
- atom_color_config.mode = DEFAULTS.structure.atom_color_mode
532
- atom_color_config.scale = DEFAULTS.structure.atom_color_scale
533
- atom_color_config.scale_type = DEFAULTS.structure.atom_color_scale_type
534
- color_scale_selected = [DEFAULTS.structure.atom_color_scale]
535
- }}
536
- >
537
- <label
538
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.atom_radius.description })}
539
- >
540
- Radius <small>(Å)</small>
541
- <input
542
- type="number"
543
- min={0.2}
544
- max={2}
545
- step={0.05}
546
- bind:value={scene_props.atom_radius}
547
- />
548
- <input
549
- type="range"
550
- min={0.2}
551
- max={2}
552
- step={0.05}
553
- bind:value={scene_props.atom_radius}
554
- />
555
- </label>
556
- <label
557
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.same_size_atoms.description })}
558
- >
559
- Same size atoms
560
- <input type="checkbox" bind:checked={scene_props.same_size_atoms} />
561
- </label>
562
- <label
563
- {@attach tooltip({ content: SETTINGS_CONFIG.color_scheme.description })}
564
- >
565
- Color scheme
566
- <Select
567
- options={Object.keys(ELEMENT_COLOR_SCHEMES)}
568
- maxSelect={1}
569
- minSelect={1}
570
- bind:selected={color_scheme_selected}
571
- liOptionStyle="padding: 3pt 6pt;"
572
- liSelectedStyle="background-color: transparent;"
573
- ulSelectedStyle="display: contents;"
574
- inputStyle="flex: none; min-width: 0; width: 0; opacity: 0;"
575
- style="flex: 1; min-width: 0; border: none; margin-left: 4pt"
576
- aria-label="Color scheme"
577
- >
578
- {#snippet children({ option })}
579
- {@const option_style =
580
- `display: flex; align-items: center; gap: 6pt; justify-content: space-between;`}
581
- <div style={option_style}>
582
- {option}
583
- <div style="display: flex; gap: 3pt">
584
- {#each get_representative_colors(String(option)) as color (color)}
585
- {@const color_style =
586
- `width: 15px; height: 15px; border-radius: 2px; background: ${color};`}
587
- <div style={color_style}></div>
588
- {/each}
589
- </div>
590
- </div>
591
- {/snippet}
592
- </Select>
593
- </label>
594
- <label
595
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.atom_color_mode.description })}
596
- >
597
- Atom coloring
598
- <select bind:value={atom_color_config.mode}>
599
- {#each Object.entries(SETTINGS_CONFIG.structure.atom_color_mode.enum || {}) as
600
- [value, label]
601
- (value)
602
- }
603
- <option {value} disabled={!sym_data && value === `wyckoff`}>{label}</option>
604
- {/each}
605
- </select>
606
- </label>
607
- {#if atom_color_config.mode !== `element`}
608
- <label
609
- {@attach tooltip({ content: SETTINGS_CONFIG.structure.atom_color_scale.description })}
610
- >
611
- Color scale
612
- <ColorScaleSelect
613
- bind:value={atom_color_config.scale}
614
- bind:selected={color_scale_selected}
615
- colorbar={{
616
- tick_labels: 0,
617
- wrapper_style: `width: 100%;`,
618
- }}
619
- style="flex: 1; min-width: 0; border: none"
620
- aria-label="Color scale"
621
- />
622
- </label>
623
- {/if}
624
- </SettingsSection>
625
-
626
- {#if scene_props.show_site_labels || scene_props.show_site_indices}
627
- <SettingsSection
628
- title="Labels"
629
- current_values={{
630
- site_label_size: scene_props.site_label_size,
631
- site_label_hex_color,
632
- site_label_bg_hex_color,
633
- site_label_background_opacity,
634
- site_label_padding: scene_props.site_label_padding,
635
- site_label_offset: scene_props.site_label_offset,
636
- }}
637
- on_reset={() => {
638
- scene_props.site_label_size = DEFAULTS.structure.site_label_size
639
- scene_props.site_label_padding = DEFAULTS.structure.site_label_padding
640
- scene_props.site_label_offset = [...DEFAULTS.structure.site_label_offset]
641
- site_label_hex_color = DEFAULTS.structure.site_label_color
642
- site_label_bg_hex_color = DEFAULTS.structure.site_label_bg_color
643
- site_label_background_opacity = 0
644
- }}
645
- >
646
- <div class="pane-row">
647
- <label>
648
- Color
649
- <input type="color" bind:value={site_label_hex_color} />
650
- </label>
651
- <label>
652
- Size
653
- <input
654
- type="range"
655
- min="0.5"
656
- max="2"
657
- step="0.1"
658
- bind:value={scene_props.site_label_size}
659
- />
660
- </label>
661
- </div>
662
- <div class="pane-row">
663
- <label>
664
- Background
665
- <input type="color" bind:value={site_label_bg_hex_color} />
666
- </label>
667
- <label>
668
- Opacity
669
- <input
670
- type="number"
671
- min="0"
672
- max="1"
673
- step="0.01"
674
- bind:value={site_label_background_opacity}
675
- />
676
- <input
677
- type="range"
678
- min="0"
679
- max="1"
680
- step="0.01"
681
- bind:value={site_label_background_opacity}
682
- />
683
- </label>
684
- </div>
685
- <div class="pane-row">
686
- <label>
687
- Padding
688
- <input
689
- type="number"
690
- min="0"
691
- max="10"
692
- step="1"
693
- bind:value={scene_props.site_label_padding}
694
- />
695
- <input
696
- type="range"
697
- min="0"
698
- max="10"
699
- step="1"
700
- bind:value={scene_props.site_label_padding}
701
- />
702
- </label>
703
- </div>
704
- <div class="pane-row">
705
- Offset
706
- {#each [`X`, `Y`, `Z`] as axis, idx (axis)}
707
- <label>
708
- {axis}
709
- <input
710
- type="number"
711
- min="-1"
712
- max="1"
713
- step="0.1"
714
- bind:value={scene_props.site_label_offset![idx]}
715
- />
716
- </label>
717
- {/each}
718
- </div>
719
- </SettingsSection>
720
- {/if}
721
-
722
- {#if available_vector_keys.length > 0 && any_vectors_visible}
723
- <SettingsSection
724
- title="Site Vectors"
725
- current_values={{
726
- vector_scale: scene_props.vector_scale,
727
- vector_color: scene_props.vector_color,
728
- vector_normalize: scene_props.vector_normalize,
729
- vector_uniform_thickness: scene_props.vector_uniform_thickness,
730
- vector_color_mode: scene_props.vector_color_mode,
731
- vector_color_scale: scene_props.vector_color_scale,
732
- vector_origin_gap: scene_props.vector_origin_gap,
733
- }}
734
- on_reset={() => {
735
- scene_props.vector_scale = DEFAULTS.structure.vector_scale
736
- scene_props.vector_color = DEFAULTS.structure.vector_color
737
- scene_props.vector_color_mode = DEFAULTS.structure.vector_color_mode
738
- scene_props.vector_color_scale = DEFAULTS.structure.vector_color_scale
739
- scene_props.vector_normalize = DEFAULTS.structure.vector_normalize
740
- scene_props.vector_uniform_thickness =
741
- DEFAULTS.structure.vector_uniform_thickness
742
- scene_props.vector_origin_gap = DEFAULTS.structure.vector_origin_gap
743
- for (const key of available_vector_keys) {
744
- update_vector_config(key, { scale: null })
745
- }
746
- }}
747
- >
748
- <label>
749
- Global Scale
750
- <input
751
- type="number"
752
- min={0.001}
753
- max={5}
754
- step={0.001}
755
- bind:value={scene_props.vector_scale}
756
- />
757
- <input
758
- type="range"
759
- min={0.001}
760
- max={5}
761
- step={0.001}
762
- bind:value={scene_props.vector_scale}
763
- />
764
- </label>
765
- <label
766
- {@attach tooltip({
767
- content: SETTINGS_CONFIG.structure.vector_normalize.description,
768
- })}
769
- style="gap: 6pt"
770
- >
771
- <input type="checkbox" bind:checked={scene_props.vector_normalize} />
772
- Normalize
773
- </label>
774
- <label
775
- {@attach tooltip({
776
- content: SETTINGS_CONFIG.structure.vector_uniform_thickness.description,
777
- })}
778
- style="gap: 6pt"
779
- >
780
- <input type="checkbox" bind:checked={scene_props.vector_uniform_thickness} />
781
- Uniform Thickness
782
- </label>
783
- <label
784
- {@attach tooltip({
785
- content: SETTINGS_CONFIG.structure.vector_color_mode.description,
786
- })}
787
- >
788
- Color Mode
789
- <select bind:value={scene_props.vector_color_mode}>
790
- {#each VECTOR_COLOR_MODES as mode (mode)}
791
- <option value={mode}>{mode.replaceAll(`_`, ` `)}</option>
792
- {/each}
793
- </select>
794
- </label>
795
- {#if scene_props.vector_color_mode === `magnitude`}
796
- <label>
797
- Scale
798
- <ColorScaleSelect
799
- bind:value={scene_props.vector_color_scale}
800
- style="max-width: 180px"
801
- />
802
- </label>
803
- {/if}
804
- {#if scene_props.vector_color_mode === `uniform`}
805
- <label>
806
- Color
807
- <input type="color" bind:value={scene_props.vector_color} />
808
- </label>
809
- {/if}
810
- {#if available_vector_keys.length > 1}
811
- <label
812
- {@attach tooltip({
813
- content: SETTINGS_CONFIG.structure.vector_origin_gap.description,
814
- })}
815
- >
816
- Origin Gap
817
- <input
818
- type="number"
819
- min={0}
820
- max={0.5}
821
- step={0.02}
822
- bind:value={scene_props.vector_origin_gap}
823
- />
824
- <input
825
- type="range"
826
- min={0}
827
- max={0.5}
828
- step={0.02}
829
- bind:value={scene_props.vector_origin_gap}
830
- />
831
- </label>
832
- {#each available_vector_keys as key (key)}
833
- {#if is_key_visible(key)}
834
- {@const on_scale = (evt: Event) => {
835
- const parsed = parseFloat((evt.target as HTMLInputElement).value)
836
- update_vector_config(key, { scale: Number.isNaN(parsed) ? 1.0 : parsed })
837
- }}
838
- <label
839
- {@attach tooltip({
840
- content:
841
- `Scale multiplier for ${key} arrows (applied on top of global scale)`,
842
- })}
843
- >
844
- {key} scale
845
- <input
846
- type="number"
847
- min={0.1}
848
- max={5}
849
- step={0.1}
850
- value={scene_props.vector_configs?.[key]?.scale ?? 1.0}
851
- onchange={on_scale}
852
- />
853
- <input
854
- type="range"
855
- min={0.1}
856
- max={5}
857
- step={0.1}
858
- value={scene_props.vector_configs?.[key]?.scale ?? 1.0}
859
- oninput={on_scale}
860
- />
861
- </label>
862
- {/if}
863
- {/each}
864
- {/if}
865
- </SettingsSection>
866
- {/if}
867
-
868
- {#if has_lattice}
869
- <SettingsSection
870
- title="Cell"
871
- current_values={{
872
- cell_edge_color: lattice_props.cell_edge_color,
873
- cell_edge_opacity: lattice_props.cell_edge_opacity,
874
- cell_surface_color: lattice_props.cell_surface_color,
875
- cell_surface_opacity: lattice_props.cell_surface_opacity,
876
- supercell_scaling,
877
- cell_type,
878
- }}
879
- on_reset={() => {
880
- lattice_props.cell_edge_color = DEFAULTS.structure.cell_edge_color
881
- lattice_props.cell_edge_opacity = DEFAULTS.structure.cell_edge_opacity
882
- lattice_props.cell_surface_color = DEFAULTS.structure.cell_surface_color
883
- lattice_props.cell_surface_opacity = DEFAULTS.structure.cell_surface_opacity
884
- supercell_scaling = `1x1x1`
885
- cell_type = `original`
886
- }}
887
- >
888
- <label
889
- {@attach tooltip({
890
- content: sym_data
891
- ? `Transform to conventional or primitive cell using crystallographic symmetry`
892
- : `Symmetry analysis required. Wait for analysis to complete.`,
893
- })}
894
- >
895
- <span>Cell Type</span>
896
- <select bind:value={cell_type} disabled={!sym_data}>
897
- <option value="original">Original</option>
898
- <option value="conventional">Conventional</option>
899
- <option value="primitive">Primitive</option>
900
- </select>
901
- </label>
902
- <label>
903
- <span
904
- {@attach tooltip({
905
- content:
906
- `Create supercells by repeating the unit cell. Examples: "2x2x2", "3x1x2", or "2"`,
907
- })}
908
- >
909
- Supercell Scaling
910
- </span>
911
- <input
912
- type="text"
913
- bind:value={supercell_scaling}
914
- placeholder="1x1x1"
915
- style:border={supercell_input_valid ? undefined : `1px dashed red`}
916
- style:opacity={supercell_loading ? 0.5 : 1}
917
- disabled={supercell_loading}
918
- inputmode="text"
919
- autocomplete="off"
920
- spellcheck="false"
921
- pattern="^(\d+|\d+x\d+x\d+)$"
922
- aria-invalid={!supercell_input_valid}
923
- title={supercell_input_valid
924
- ? `Valid supercell scaling: ${supercell_scaling}`
925
- : `Invalid format. Use "2x2x2", "3x1x2", or "2"`}
926
- />
927
- </label>
928
- {#if supercell_loading}
929
- <div
930
- style="display: flex; align-items: center; gap: 8px; font-size: 0.85em; color: var(--accent-color); margin-top: 4pt"
931
- >
932
- <span
933
- class="spinner-icon"
934
- style="display: inline-block; width: 12px; height: 12px; border: 2px solid currentColor; border-right-color: transparent; border-radius: 50%; animation: spin 0.8s linear infinite"
935
- ></span>
936
- <span>Generating supercell...</span>
937
- </div>
938
- {/if}
939
-
940
- {#if !supercell_input_valid}
941
- <div style="color: red; font-size: 0.8em; margin-top: 4pt">
942
- Invalid format. Use patterns like "2x2x2", "3x1x2", or "2".
943
- </div>
944
- {/if}
945
-
946
- {#each [
947
- {
948
- label: `Edge color`,
949
- color_prop: `cell_edge_color`,
950
- opacity_prop: `cell_edge_opacity`,
951
- step: 0.05,
952
- },
953
- {
954
- label: `Surface color`,
955
- color_prop: `cell_surface_color`,
956
- opacity_prop: `cell_surface_opacity`,
957
- step: 0.01,
958
- },
959
- ] as const as
960
- { label, color_prop, opacity_prop, step }
961
- (label)
962
- }
963
- <div class="pane-row">
964
- <label>
965
- {label}
966
- <input
967
- type="color"
968
- bind:value={lattice_props[color_prop]}
969
- />
970
- </label>
971
- <label>
972
- opacity
973
- <input
974
- type="number"
975
- min={0}
976
- max={1}
977
- {step}
978
- bind:value={lattice_props[opacity_prop]}
979
- />
980
- <input
981
- type="range"
982
- min={0}
983
- max={1}
984
- {step}
985
- bind:value={lattice_props[opacity_prop]}
986
- />
987
- </label>
988
- </div>
989
- {/each}
990
- </SettingsSection>
991
- {/if}
992
-
993
- <SettingsSection
994
- title="Background"
995
- current_values={{
996
- background_color,
997
- background_opacity,
998
- }}
999
- on_reset={() => {
1000
- background_color = undefined
1001
- background_opacity = DEFAULTS.background_opacity
1002
- }}
1003
- >
1004
- <div class="pane-row">
1005
- <label>
1006
- Color
1007
- <!-- not using bind:value to not give a default value of #000000 to background_color, needs to stay undefined to not override --struct-bg theme color -->
1008
- <input
1009
- type="color"
1010
- value={background_color}
1011
- oninput={(event) => {
1012
- background_color = (event.target as HTMLInputElement).value
1013
- }}
1014
- />
1015
- </label>
1016
- <label>
1017
- Opacity
1018
- <input
1019
- type="number"
1020
- min={0}
1021
- max={1}
1022
- step={0.02}
1023
- bind:value={background_opacity}
1024
- />
1025
- <input type="range" min={0} max={1} step={0.02} bind:value={background_opacity} />
1026
- </label>
1027
- </div>
1028
- </SettingsSection>
1029
-
1030
- <SettingsSection
1031
- title="Lighting"
1032
- current_values={{
1033
- directional_light: scene_props.directional_light,
1034
- ambient_light: scene_props.ambient_light,
1035
- }}
1036
- on_reset={() => {
1037
- scene_props.directional_light = DEFAULTS.structure.directional_light
1038
- scene_props.ambient_light = DEFAULTS.structure.ambient_light
1039
- }}
1040
- >
1041
- <label>
1042
- <span title="Intensity of the directional light" {@attach tooltip()}>
1043
- Directional light
1044
- </span>
1045
- <input
1046
- type="number"
1047
- min={0}
1048
- max={4}
1049
- step={0.01}
1050
- bind:value={scene_props.directional_light}
1051
- />
1052
- <input
1053
- type="range"
1054
- min={0}
1055
- max={4}
1056
- step={0.01}
1057
- bind:value={scene_props.directional_light}
1058
- />
1059
- </label>
1060
- <label>
1061
- <span title="Intensity of the ambient light" {@attach tooltip()}>
1062
- Ambient light
1063
- </span>
1064
- <input
1065
- type="number"
1066
- min={0.5}
1067
- max={3}
1068
- step={0.05}
1069
- bind:value={scene_props.ambient_light}
1070
- />
1071
- <input
1072
- type="range"
1073
- min={0.5}
1074
- max={3}
1075
- step={0.05}
1076
- bind:value={scene_props.ambient_light}
1077
- />
1078
- </label>
1079
- </SettingsSection>
1080
-
1081
- {#if scene_props.show_bonds && scene_props.show_bonds !== `never`}
1082
- <SettingsSection
1083
- title="Bonds"
1084
- current_values={{
1085
- bonding_strategy: scene_props.bonding_strategy,
1086
- bond_color: scene_props.bond_color,
1087
- bond_thickness: scene_props.bond_thickness,
1088
- }}
1089
- on_reset={() => {
1090
- scene_props.bonding_strategy = DEFAULTS.structure.bonding_strategy
1091
- scene_props.bond_color = DEFAULTS.structure.bond_color
1092
- scene_props.bond_thickness = DEFAULTS.structure.bond_thickness
1093
- }}
1094
- >
1095
- <label>
1096
- Strategy <select bind:value={scene_props.bonding_strategy}>
1097
- {#each Object.entries(
1098
- SETTINGS_CONFIG.structure.bonding_strategy.enum ?? {},
1099
- ) as
1100
- [value, label]
1101
- (value)
1102
- }
1103
- <option {value}>{label}</option>
1104
- {/each}
1105
- </select>
1106
- </label>
1107
- <label>
1108
- Color <input type="color" bind:value={scene_props.bond_color} />
1109
- </label>
1110
- <label>
1111
- Thickness
1112
- <input
1113
- type="number"
1114
- min={0.05}
1115
- max={0.5}
1116
- step={0.05}
1117
- bind:value={scene_props.bond_thickness}
1118
- />
1119
- <input
1120
- type="range"
1121
- min={0.05}
1122
- max={0.5}
1123
- step={0.05}
1124
- bind:value={scene_props.bond_thickness}
1125
- />
1126
- </label>
1127
- </SettingsSection>
1128
- {/if}
1129
- </DraggablePane>
1130
-
1131
- <style>
1132
- .rotation-axes {
1133
- display: flex;
1134
- gap: 10pt;
1135
- }
1136
- .rotation-axes > div {
1137
- display: grid;
1138
- gap: 0.4em;
1139
- place-items: center;
1140
- }
1141
- :global(.controls-pane) {
1142
- font-size: 0.85em;
1143
- }
1144
-
1145
- :global(.controls-pane section) {
1146
- display: flex;
1147
- flex-direction: column;
1148
- gap: 6pt;
1149
- }
1150
- :global(.controls-pane h4) {
1151
- margin: 10pt 0 4pt !important;
1152
- }
1153
- :global(.controls-pane h4:first-of-type) {
1154
- margin-top: 0 !important;
1155
- }
1156
- .pane-row {
1157
- display: flex;
1158
- gap: 12pt;
1159
- justify-content: space-between;
1160
- width: 100%;
1161
- }
1162
- label {
1163
- display: flex;
1164
- align-items: center;
1165
- gap: 10pt;
1166
- }
1167
- input,
1168
- select {
1169
- font-size: inherit;
1170
- font-family: inherit;
1171
- }
1172
- input[type='range'] {
1173
- flex: 1;
1174
- min-width: 40px;
1175
- }
1176
- @keyframes spin {
1177
- from {
1178
- transform: rotate(0deg);
1179
- }
1180
- to {
1181
- transform: rotate(360deg);
1182
- }
1183
- }
1184
- </style>