molstar 2.3.3 → 2.3.5

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 (355) hide show
  1. package/CHANGELOG.md +18 -2
  2. package/build/viewer/index.html +7 -1
  3. package/build/viewer/molstar.js +1 -1
  4. package/lib/apps/viewer/index.d.ts +6 -4
  5. package/lib/apps/viewer/index.html +7 -1
  6. package/lib/apps/viewer/index.js +8 -4
  7. package/lib/apps/viewer/index.js.map +1 -1
  8. package/lib/cli/chem-comp-dict/util.d.ts +4 -4
  9. package/lib/commonjs/apps/viewer/index.d.ts +7 -5
  10. package/lib/commonjs/apps/viewer/index.js +8 -4
  11. package/lib/commonjs/apps/viewer/index.js.map +1 -1
  12. package/lib/commonjs/cli/chem-comp-dict/util.d.ts +4 -4
  13. package/lib/commonjs/extensions/cellpack/model.d.ts +1 -1
  14. package/lib/commonjs/extensions/geo-export/mesh-exporter.d.ts +1 -1
  15. package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +4 -4
  16. package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.d.ts +12 -12
  17. package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +2 -2
  18. package/lib/commonjs/extensions/rcsb/validation-report/representation.js +2 -2
  19. package/lib/commonjs/mol-canvas3d/camera/util.d.ts +4 -3
  20. package/lib/commonjs/mol-canvas3d/camera/util.js +15 -16
  21. package/lib/commonjs/mol-canvas3d/camera/util.js.map +1 -1
  22. package/lib/commonjs/mol-canvas3d/camera.d.ts +11 -3
  23. package/lib/commonjs/mol-canvas3d/camera.js +21 -1
  24. package/lib/commonjs/mol-canvas3d/camera.js.map +1 -1
  25. package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +14 -4
  26. package/lib/commonjs/mol-canvas3d/canvas3d.js +8 -2
  27. package/lib/commonjs/mol-canvas3d/canvas3d.js.map +1 -1
  28. package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +2 -2
  29. package/lib/commonjs/mol-canvas3d/helper/interaction-events.d.ts +13 -4
  30. package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +43 -9
  31. package/lib/commonjs/mol-canvas3d/helper/interaction-events.js.map +1 -1
  32. package/lib/commonjs/mol-canvas3d/passes/draw.js +1 -0
  33. package/lib/commonjs/mol-canvas3d/passes/draw.js.map +1 -1
  34. package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
  35. package/lib/commonjs/mol-canvas3d/passes/pick.d.ts +5 -2
  36. package/lib/commonjs/mol-canvas3d/passes/pick.js +17 -3
  37. package/lib/commonjs/mol-canvas3d/passes/pick.js.map +1 -1
  38. package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +2 -2
  39. package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js +10 -1
  40. package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js.map +1 -1
  41. package/lib/commonjs/mol-geo/geometry/image/image.d.ts +2 -2
  42. package/lib/commonjs/mol-geo/geometry/image/image.js +4 -1
  43. package/lib/commonjs/mol-geo/geometry/image/image.js.map +1 -1
  44. package/lib/commonjs/mol-geo/geometry/lines/lines.js +1 -1
  45. package/lib/commonjs/mol-geo/geometry/lines/lines.js.map +1 -1
  46. package/lib/commonjs/mol-geo/geometry/points/points.js +1 -1
  47. package/lib/commonjs/mol-geo/geometry/points/points.js.map +1 -1
  48. package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +6 -1
  49. package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js.map +1 -1
  50. package/lib/commonjs/mol-gl/renderer.d.ts +3 -2
  51. package/lib/commonjs/mol-gl/renderer.js +3 -0
  52. package/lib/commonjs/mol-gl/renderer.js.map +1 -1
  53. package/lib/commonjs/mol-gl/shader/lines.vert.d.ts +1 -1
  54. package/lib/commonjs/mol-gl/shader/lines.vert.js +1 -1
  55. package/lib/commonjs/mol-gl/shader/lines.vert.js.map +1 -1
  56. package/lib/commonjs/mol-gl/shader/points.vert.d.ts +1 -1
  57. package/lib/commonjs/mol-gl/shader/points.vert.js +1 -1
  58. package/lib/commonjs/mol-gl/shader/points.vert.js.map +1 -1
  59. package/lib/commonjs/mol-gl/webgl/context.d.ts +1 -1
  60. package/lib/commonjs/mol-io/reader/cif/schema/bird.d.ts +5 -5
  61. package/lib/commonjs/mol-io/reader/cif/schema/ccd.d.ts +2 -2
  62. package/lib/commonjs/mol-io/reader/cif/schema/density-server.d.ts +4 -4
  63. package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.d.ts +3 -3
  64. package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +22 -22
  65. package/lib/commonjs/mol-io/reader/ply/schema.d.ts +1 -1
  66. package/lib/commonjs/mol-math/linear-algebra/3d/vec3.d.ts +3 -1
  67. package/lib/commonjs/mol-math/linear-algebra/3d/vec3.js +11 -3
  68. package/lib/commonjs/mol-math/linear-algebra/3d/vec3.js.map +1 -1
  69. package/lib/commonjs/mol-math/misc.d.ts +3 -1
  70. package/lib/commonjs/mol-math/misc.js +24 -2
  71. package/lib/commonjs/mol-math/misc.js.map +1 -1
  72. package/lib/commonjs/mol-model/loci.d.ts +32 -32
  73. package/lib/commonjs/mol-model/loci.js +4 -3
  74. package/lib/commonjs/mol-model/loci.js.map +1 -1
  75. package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
  76. package/lib/commonjs/mol-model/structure/query/utils/structure-distance.d.ts +5 -54
  77. package/lib/commonjs/mol-model/structure/structure/properties.d.ts +3 -3
  78. package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -1
  79. package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js.map +1 -1
  80. package/lib/commonjs/mol-model/structure/structure/unit/bonds.d.ts +2 -1
  81. package/lib/commonjs/mol-model/structure/structure/unit/bonds.js +6 -1
  82. package/lib/commonjs/mol-model/structure/structure/unit/bonds.js.map +1 -1
  83. package/lib/commonjs/mol-model/structure/structure/unit.d.ts +2 -2
  84. package/lib/commonjs/mol-model-formats/shape/ply.d.ts +12 -12
  85. package/lib/commonjs/mol-model-formats/structure/basic/schema.d.ts +6 -6
  86. package/lib/commonjs/mol-model-formats/structure/common/component.d.ts +8 -8
  87. package/lib/commonjs/mol-model-formats/structure/common/entity.d.ts +1 -1
  88. package/lib/commonjs/mol-model-formats/structure/pdb/entity.js +29 -3
  89. package/lib/commonjs/mol-model-formats/structure/pdb/entity.js.map +1 -1
  90. package/lib/commonjs/mol-model-props/sequence/themes/best-database-mapping.d.ts +12 -12
  91. package/lib/commonjs/mol-plugin/behavior/behavior.d.ts +1 -1
  92. package/lib/commonjs/mol-plugin/behavior/dynamic/representation.d.ts +4 -2
  93. package/lib/commonjs/mol-plugin/behavior/dynamic/representation.js +22 -8
  94. package/lib/commonjs/mol-plugin/behavior/dynamic/representation.js.map +1 -1
  95. package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +10 -10
  96. package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +7 -7
  97. package/lib/commonjs/mol-plugin/commands.d.ts +6 -2
  98. package/lib/commonjs/mol-plugin/config.d.ts +1 -0
  99. package/lib/commonjs/mol-plugin/config.js +1 -0
  100. package/lib/commonjs/mol-plugin/config.js.map +1 -1
  101. package/lib/commonjs/mol-plugin/context.js +6 -4
  102. package/lib/commonjs/mol-plugin/context.js.map +1 -1
  103. package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +6 -6
  104. package/lib/commonjs/mol-plugin-state/animation/built-in/model-index.d.ts +3 -3
  105. package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +7 -7
  106. package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy.d.ts +7 -7
  107. package/lib/commonjs/mol-plugin-state/builder/structure/representation-preset.d.ts +10 -10
  108. package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +16 -16
  109. package/lib/commonjs/mol-plugin-state/helpers/root-structure.d.ts +7 -7
  110. package/lib/commonjs/mol-plugin-state/helpers/structure-component.d.ts +1 -1
  111. package/lib/commonjs/mol-plugin-state/manager/interactivity.d.ts +2 -2
  112. package/lib/commonjs/mol-plugin-state/manager/interactivity.js +12 -11
  113. package/lib/commonjs/mol-plugin-state/manager/interactivity.js.map +1 -1
  114. package/lib/commonjs/mol-plugin-state/manager/structure/selection.d.ts +2 -2
  115. package/lib/commonjs/mol-plugin-state/transforms/data.d.ts +1 -1
  116. package/lib/commonjs/mol-plugin-state/transforms/model.d.ts +9 -9
  117. package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +1 -1
  118. package/lib/commonjs/mol-plugin-ui/controls/parameters.d.ts +2 -2
  119. package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +1 -1
  120. package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +1 -1
  121. package/lib/commonjs/mol-repr/structure/params.d.ts +1 -1
  122. package/lib/commonjs/mol-repr/structure/registry.d.ts +23 -15
  123. package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +9 -6
  124. package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +9 -6
  125. package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +6 -6
  126. package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +3 -3
  127. package/lib/commonjs/mol-repr/structure/representation/line.d.ts +37 -19
  128. package/lib/commonjs/mol-repr/structure/representation/line.js +10 -4
  129. package/lib/commonjs/mol-repr/structure/representation/line.js.map +1 -1
  130. package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +6 -6
  131. package/lib/commonjs/mol-repr/structure/units-visual.d.ts +1 -1
  132. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +6 -4
  133. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.js +14 -9
  134. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.js.map +1 -1
  135. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +3 -2
  136. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.js +12 -8
  137. package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.js.map +1 -1
  138. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +6 -4
  139. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.js +15 -7
  140. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.js.map +1 -1
  141. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +3 -2
  142. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.js +13 -6
  143. package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.js.map +1 -1
  144. package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +26 -0
  145. package/lib/commonjs/mol-repr/structure/visual/element-cross.js +77 -0
  146. package/lib/commonjs/mol-repr/structure/visual/element-cross.js.map +1 -0
  147. package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +2 -2
  148. package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +8 -8
  149. package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +2 -2
  150. package/lib/commonjs/mol-repr/structure/visual/util/bond.d.ts +22 -16
  151. package/lib/commonjs/mol-repr/structure/visual/util/bond.js +1 -0
  152. package/lib/commonjs/mol-repr/structure/visual/util/bond.js.map +1 -1
  153. package/lib/commonjs/mol-repr/structure/visual/util/color.d.ts +2 -2
  154. package/lib/commonjs/mol-repr/structure/visual/util/element.d.ts +4 -4
  155. package/lib/commonjs/mol-repr/structure/visual/util/link.d.ts +6 -4
  156. package/lib/commonjs/mol-repr/structure/visual/util/link.js +66 -23
  157. package/lib/commonjs/mol-repr/structure/visual/util/link.js.map +1 -1
  158. package/lib/commonjs/mol-repr/structure/visual/util/polymer.d.ts +2 -2
  159. package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +5 -5
  160. package/lib/commonjs/mol-repr/volume/isosurface.d.ts +3 -3
  161. package/lib/commonjs/mol-repr/volume/registry.d.ts +4 -4
  162. package/lib/commonjs/mol-repr/volume/slice.d.ts +6 -6
  163. package/lib/commonjs/mol-theme/color/atom-id.d.ts +12 -12
  164. package/lib/commonjs/mol-theme/color/chain-id.d.ts +12 -12
  165. package/lib/commonjs/mol-theme/color/element-index.d.ts +12 -12
  166. package/lib/commonjs/mol-theme/color/element-symbol.d.ts +12 -12
  167. package/lib/commonjs/mol-theme/color/entity-id.d.ts +12 -12
  168. package/lib/commonjs/mol-theme/color/entity-source.d.ts +12 -12
  169. package/lib/commonjs/mol-theme/color/illustrative.d.ts +12 -12
  170. package/lib/commonjs/mol-theme/color/model-index.d.ts +12 -12
  171. package/lib/commonjs/mol-theme/color/operator-hkl.d.ts +12 -12
  172. package/lib/commonjs/mol-theme/color/operator-name.d.ts +12 -12
  173. package/lib/commonjs/mol-theme/color/polymer-id.d.ts +12 -12
  174. package/lib/commonjs/mol-theme/color/polymer-index.d.ts +12 -12
  175. package/lib/commonjs/mol-theme/color/unit-index.d.ts +12 -12
  176. package/lib/commonjs/mol-theme/color.d.ts +78 -78
  177. package/lib/commonjs/mol-util/color/palette.d.ts +12 -12
  178. package/lib/commonjs/servers/model/config.js +0 -1
  179. package/lib/commonjs/servers/model/config.js.map +1 -1
  180. package/lib/commonjs/servers/volume/config.js +0 -1
  181. package/lib/commonjs/servers/volume/config.js.map +1 -1
  182. package/lib/extensions/cellpack/model.d.ts +1 -1
  183. package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +4 -4
  184. package/lib/extensions/rcsb/assembly-symmetry/color.d.ts +12 -12
  185. package/lib/extensions/rcsb/assembly-symmetry/representation.d.ts +2 -2
  186. package/lib/extensions/rcsb/validation-report/representation.js +2 -2
  187. package/lib/mol-canvas3d/camera/util.d.ts +4 -3
  188. package/lib/mol-canvas3d/camera/util.js +15 -16
  189. package/lib/mol-canvas3d/camera/util.js.map +1 -1
  190. package/lib/mol-canvas3d/camera.d.ts +11 -3
  191. package/lib/mol-canvas3d/camera.js +22 -2
  192. package/lib/mol-canvas3d/camera.js.map +1 -1
  193. package/lib/mol-canvas3d/canvas3d.d.ts +14 -4
  194. package/lib/mol-canvas3d/canvas3d.js +9 -3
  195. package/lib/mol-canvas3d/canvas3d.js.map +1 -1
  196. package/lib/mol-canvas3d/helper/camera-helper.d.ts +2 -2
  197. package/lib/mol-canvas3d/helper/interaction-events.d.ts +13 -4
  198. package/lib/mol-canvas3d/helper/interaction-events.js +43 -9
  199. package/lib/mol-canvas3d/helper/interaction-events.js.map +1 -1
  200. package/lib/mol-canvas3d/passes/draw.js +1 -0
  201. package/lib/mol-canvas3d/passes/draw.js.map +1 -1
  202. package/lib/mol-canvas3d/passes/image.d.ts +2 -2
  203. package/lib/mol-canvas3d/passes/pick.d.ts +5 -2
  204. package/lib/mol-canvas3d/passes/pick.js +17 -3
  205. package/lib/mol-canvas3d/passes/pick.js.map +1 -1
  206. package/lib/mol-data/int/impl/ordered-set.d.ts +3 -3
  207. package/lib/mol-geo/geometry/direct-volume/direct-volume.d.ts +2 -2
  208. package/lib/mol-geo/geometry/direct-volume/direct-volume.js +12 -3
  209. package/lib/mol-geo/geometry/direct-volume/direct-volume.js.map +1 -1
  210. package/lib/mol-geo/geometry/image/image.d.ts +2 -2
  211. package/lib/mol-geo/geometry/image/image.js +5 -2
  212. package/lib/mol-geo/geometry/image/image.js.map +1 -1
  213. package/lib/mol-geo/geometry/lines/lines.js +1 -1
  214. package/lib/mol-geo/geometry/lines/lines.js.map +1 -1
  215. package/lib/mol-geo/geometry/points/points.js +1 -1
  216. package/lib/mol-geo/geometry/points/points.js.map +1 -1
  217. package/lib/mol-geo/geometry/texture-mesh/texture-mesh.js +6 -1
  218. package/lib/mol-geo/geometry/texture-mesh/texture-mesh.js.map +1 -1
  219. package/lib/mol-gl/renderer.d.ts +3 -2
  220. package/lib/mol-gl/renderer.js +3 -0
  221. package/lib/mol-gl/renderer.js.map +1 -1
  222. package/lib/mol-gl/shader/lines.vert.d.ts +1 -1
  223. package/lib/mol-gl/shader/lines.vert.js +1 -1
  224. package/lib/mol-gl/shader/lines.vert.js.map +1 -1
  225. package/lib/mol-gl/shader/points.vert.d.ts +1 -1
  226. package/lib/mol-gl/shader/points.vert.js +1 -1
  227. package/lib/mol-gl/shader/points.vert.js.map +1 -1
  228. package/lib/mol-gl/webgl/context.d.ts +1 -1
  229. package/lib/mol-io/reader/cif/schema/bird.d.ts +5 -5
  230. package/lib/mol-io/reader/cif/schema/ccd.d.ts +2 -2
  231. package/lib/mol-io/reader/cif/schema/density-server.d.ts +4 -4
  232. package/lib/mol-io/reader/cif/schema/mmcif-extras.d.ts +3 -3
  233. package/lib/mol-io/reader/cif/schema/mmcif.d.ts +23 -23
  234. package/lib/mol-io/reader/ply/schema.d.ts +1 -1
  235. package/lib/mol-math/linear-algebra/3d/vec3.d.ts +3 -1
  236. package/lib/mol-math/linear-algebra/3d/vec3.js +11 -3
  237. package/lib/mol-math/linear-algebra/3d/vec3.js.map +1 -1
  238. package/lib/mol-math/misc.d.ts +3 -1
  239. package/lib/mol-math/misc.js +22 -1
  240. package/lib/mol-math/misc.js.map +1 -1
  241. package/lib/mol-model/loci.d.ts +32 -32
  242. package/lib/mol-model/loci.js +4 -3
  243. package/lib/mol-model/loci.js.map +1 -1
  244. package/lib/mol-model/shape/shape.d.ts +1 -1
  245. package/lib/mol-model/structure/query/utils/structure-distance.d.ts +5 -54
  246. package/lib/mol-model/structure/structure/properties.d.ts +3 -3
  247. package/lib/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -1
  248. package/lib/mol-model/structure/structure/unit/bonds/intra-compute.js.map +1 -1
  249. package/lib/mol-model/structure/structure/unit/bonds.d.ts +2 -1
  250. package/lib/mol-model/structure/structure/unit/bonds.js +7 -2
  251. package/lib/mol-model/structure/structure/unit/bonds.js.map +1 -1
  252. package/lib/mol-model/structure/structure/unit.d.ts +2 -2
  253. package/lib/mol-model-formats/shape/ply.d.ts +12 -12
  254. package/lib/mol-model-formats/structure/basic/schema.d.ts +6 -6
  255. package/lib/mol-model-formats/structure/common/component.d.ts +8 -8
  256. package/lib/mol-model-formats/structure/common/entity.d.ts +1 -1
  257. package/lib/mol-model-formats/structure/pdb/entity.js +29 -3
  258. package/lib/mol-model-formats/structure/pdb/entity.js.map +1 -1
  259. package/lib/mol-model-props/sequence/themes/best-database-mapping.d.ts +12 -12
  260. package/lib/mol-plugin/behavior/behavior.d.ts +1 -1
  261. package/lib/mol-plugin/behavior/dynamic/representation.d.ts +4 -2
  262. package/lib/mol-plugin/behavior/dynamic/representation.js +23 -9
  263. package/lib/mol-plugin/behavior/dynamic/representation.js.map +1 -1
  264. package/lib/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +10 -10
  265. package/lib/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +7 -7
  266. package/lib/mol-plugin/commands.d.ts +6 -2
  267. package/lib/mol-plugin/config.d.ts +1 -0
  268. package/lib/mol-plugin/config.js +1 -0
  269. package/lib/mol-plugin/config.js.map +1 -1
  270. package/lib/mol-plugin/context.js +6 -4
  271. package/lib/mol-plugin/context.js.map +1 -1
  272. package/lib/mol-plugin/util/viewport-screenshot.d.ts +6 -6
  273. package/lib/mol-plugin/version.js +2 -2
  274. package/lib/mol-plugin-state/animation/built-in/model-index.d.ts +3 -3
  275. package/lib/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +7 -7
  276. package/lib/mol-plugin-state/builder/structure/hierarchy.d.ts +7 -7
  277. package/lib/mol-plugin-state/builder/structure/representation-preset.d.ts +10 -10
  278. package/lib/mol-plugin-state/formats/volume.d.ts +16 -16
  279. package/lib/mol-plugin-state/helpers/root-structure.d.ts +7 -7
  280. package/lib/mol-plugin-state/helpers/structure-component.d.ts +1 -1
  281. package/lib/mol-plugin-state/manager/interactivity.d.ts +2 -2
  282. package/lib/mol-plugin-state/manager/interactivity.js +12 -11
  283. package/lib/mol-plugin-state/manager/interactivity.js.map +1 -1
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@@ -1,6 +1,6 @@
1
1
  "use strict";
2
2
  /**
3
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
+ * Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
4
4
  *
5
5
  * @author David Sehnal <david.sehnal@gmail.com>
6
6
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -506,11 +506,19 @@ exports.Vec3 = Vec3;
506
506
  Vec3.isZero = isZero;
507
507
  /** Project `point` onto `vector` starting from `origin` */
508
508
  function projectPointOnVector(out, point, vector, origin) {
509
- sub(out, copy(out, point), origin);
509
+ sub(out, point, origin);
510
510
  var scalar = dot(vector, out) / squaredMagnitude(vector);
511
- return add(out, scale(out, copy(out, vector), scalar), origin);
511
+ return add(out, scale(out, vector, scalar), origin);
512
512
  }
513
513
  Vec3.projectPointOnVector = projectPointOnVector;
514
+ var tmpProjectPlane = zero();
515
+ /** Project `point` onto `plane` defined by `normal` starting from `origin` */
516
+ function projectPointOnPlane(out, point, normal, origin) {
517
+ normalize(tmpProjectPlane, normal);
518
+ sub(out, point, origin);
519
+ return sub(out, point, scale(tmpProjectPlane, tmpProjectPlane, dot(out, tmpProjectPlane)));
520
+ }
521
+ Vec3.projectPointOnPlane = projectPointOnPlane;
514
522
  function projectOnVector(out, p, vector) {
515
523
  var scalar = dot(vector, p) / squaredMagnitude(vector);
516
524
  return scale(out, vector, scalar);
@@ -1 +1 @@
1
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@@ -1,5 +1,5 @@
1
1
  /**
2
- * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
2
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
3
  *
4
4
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
5
5
  */
@@ -12,3 +12,5 @@ export declare function isPowerOfTwo(x: number): boolean;
12
12
  export declare function absMax(...values: number[]): number;
13
13
  /** Length of an arc with angle in radians */
14
14
  export declare function arcLength(angle: number, radius: number): number;
15
+ /** Create an outward spiral of given `radius` on a 2d grid */
16
+ export declare function spiral2d(radius: number): [number, number][];
@@ -1,11 +1,11 @@
1
1
  "use strict";
2
2
  /**
3
- * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
4
4
  *
5
5
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
6
6
  */
7
7
  Object.defineProperty(exports, "__esModule", { value: true });
8
- exports.arcLength = exports.absMax = exports.isPowerOfTwo = exports.radToDeg = exports.degToRad = exports.PiDiv180 = exports.halfPI = void 0;
8
+ exports.spiral2d = exports.arcLength = exports.absMax = exports.isPowerOfTwo = exports.radToDeg = exports.degToRad = exports.PiDiv180 = exports.halfPI = void 0;
9
9
  exports.halfPI = Math.PI / 2;
10
10
  exports.PiDiv180 = Math.PI / 180;
11
11
  function degToRad(deg) {
@@ -44,4 +44,26 @@ function arcLength(angle, radius) {
44
44
  return angle * radius;
45
45
  }
46
46
  exports.arcLength = arcLength;
47
+ /** Create an outward spiral of given `radius` on a 2d grid */
48
+ function spiral2d(radius) {
49
+ var _a;
50
+ var x = 0;
51
+ var y = 0;
52
+ var delta = [0, -1];
53
+ var size = radius * 2 + 1;
54
+ var halfSize = size / 2;
55
+ var out = [];
56
+ for (var i = Math.pow(size, 2); i > 0; --i) {
57
+ if ((-halfSize < x && x <= halfSize) && (-halfSize < y && y <= halfSize)) {
58
+ out.push([x, y]);
59
+ }
60
+ if (x === y || (x < 0 && x === -y) || (x > 0 && x === 1 - y)) {
61
+ _a = [-delta[1], delta[0]], delta[0] = _a[0], delta[1] = _a[1]; // change direction
62
+ }
63
+ x += delta[0];
64
+ y += delta[1];
65
+ }
66
+ return out;
67
+ }
68
+ exports.spiral2d = spiral2d;
47
69
  //# sourceMappingURL=misc.js.map
@@ -1 +1 @@
1
- {"version":3,"file":"misc.js","sourceRoot":"","sources":["../../../src/mol-math/misc.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAEU,QAAA,MAAM,GAAG,IAAI,CAAC,EAAE,GAAG,CAAC,CAAC;AACrB,QAAA,QAAQ,GAAG,IAAI,CAAC,EAAE,GAAG,GAAG,CAAC;AAEtC,SAAgB,QAAQ,CAAC,GAAW;IAChC,OAAO,GAAG,GAAG,gBAAQ,CAAC,CAAC,sBAAsB;AACjD,CAAC;AAFD,4BAEC;AAED,SAAgB,QAAQ,CAAC,GAAW;IAChC,OAAO,GAAG,GAAG,gBAAQ,CAAC,CAAC,sBAAsB;AACjD,CAAC;AAFD,4BAEC;AAED,SAAgB,YAAY,CAAC,CAAS;IAClC,OAAO,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;AAC5C,CAAC;AAFD,oCAEC;AAED,2DAA2D;AAC3D,SAAgB,MAAM;IAAC,gBAAmB;SAAnB,UAAmB,EAAnB,qBAAmB,EAAnB,IAAmB;QAAnB,2BAAmB;;IACtC,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,EAAE;QAC7C,IAAM,KAAK,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACxB,IAAM,GAAG,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC;QAC5B,IAAI,GAAG,GAAG,MAAM,EAAE;YACd,GAAG,GAAG,KAAK,CAAC;YACZ,MAAM,GAAG,GAAG,CAAC;SAChB;KACJ;IACD,OAAO,GAAG,CAAC;AACf,CAAC;AAZD,wBAYC;AAED,6CAA6C;AAC7C,SAAgB,SAAS,CAAC,KAAa,EAAE,MAAc;IACnD,OAAO,KAAK,GAAG,MAAM,CAAC;AAC1B,CAAC;AAFD,8BAEC"}
1
+ {"version":3,"file":"misc.js","sourceRoot":"","sources":["../../../src/mol-math/misc.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAEU,QAAA,MAAM,GAAG,IAAI,CAAC,EAAE,GAAG,CAAC,CAAC;AACrB,QAAA,QAAQ,GAAG,IAAI,CAAC,EAAE,GAAG,GAAG,CAAC;AAEtC,SAAgB,QAAQ,CAAC,GAAW;IAChC,OAAO,GAAG,GAAG,gBAAQ,CAAC,CAAC,sBAAsB;AACjD,CAAC;AAFD,4BAEC;AAED,SAAgB,QAAQ,CAAC,GAAW;IAChC,OAAO,GAAG,GAAG,gBAAQ,CAAC,CAAC,sBAAsB;AACjD,CAAC;AAFD,4BAEC;AAED,SAAgB,YAAY,CAAC,CAAS;IAClC,OAAO,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;AAC5C,CAAC;AAFD,oCAEC;AAED,2DAA2D;AAC3D,SAAgB,MAAM;IAAC,gBAAmB;SAAnB,UAAmB,EAAnB,qBAAmB,EAAnB,IAAmB;QAAnB,2BAAmB;;IACtC,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,EAAE;QAC7C,IAAM,KAAK,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACxB,IAAM,GAAG,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC;QAC5B,IAAI,GAAG,GAAG,MAAM,EAAE;YACd,GAAG,GAAG,KAAK,CAAC;YACZ,MAAM,GAAG,GAAG,CAAC;SAChB;KACJ;IACD,OAAO,GAAG,CAAC;AACf,CAAC;AAZD,wBAYC;AAED,6CAA6C;AAC7C,SAAgB,SAAS,CAAC,KAAa,EAAE,MAAc;IACnD,OAAO,KAAK,GAAG,MAAM,CAAC;AAC1B,CAAC;AAFD,8BAEC;AAED,8DAA8D;AAC9D,SAAgB,QAAQ,CAAC,MAAc;;IACnC,IAAI,CAAC,GAAG,CAAC,CAAC;IACV,IAAI,CAAC,GAAG,CAAC,CAAC;IACV,IAAM,KAAK,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;IACtB,IAAM,IAAI,GAAG,MAAM,GAAG,CAAC,GAAG,CAAC,CAAC;IAC5B,IAAM,QAAQ,GAAG,IAAI,GAAG,CAAC,CAAC;IAC1B,IAAM,GAAG,GAAuB,EAAE,CAAC;IAEnC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,EAAE;QACxC,IAAI,CAAC,CAAC,QAAQ,GAAG,CAAC,IAAI,CAAC,IAAI,QAAQ,CAAC,IAAI,CAAC,CAAC,QAAQ,GAAG,CAAC,IAAI,CAAC,IAAI,QAAQ,CAAC,EAAE;YACtE,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;SACpB;QAED,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE;YAC1D,KAAuB,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,EAA3C,KAAK,CAAC,CAAC,CAAC,QAAA,EAAE,KAAK,CAAC,CAAC,CAAC,QAAA,CAA0B,CAAC,mBAAmB;SACpE;QAED,CAAC,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;QACd,CAAC,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;KACjB;IACD,OAAO,GAAG,CAAC;AACf,CAAC;AArBD,4BAqBC"}
@@ -1,5 +1,5 @@
1
1
  /**
2
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
2
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
3
  *
4
4
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
5
5
  */
@@ -54,61 +54,61 @@ declare namespace Loci {
54
54
  export function getPrincipalAxes(loci: Loci): PrincipalAxes | undefined;
55
55
  const Granularity: {
56
56
  element: (loci: Loci) => Loci;
57
- residue: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
58
- kind: "empty-loci";
59
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
57
+ residue: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
60
58
  kind: "every-loci";
61
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
62
- chain: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
59
+ } | {
63
60
  kind: "empty-loci";
64
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
61
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
62
+ chain: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
65
63
  kind: "every-loci";
66
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
67
- entity: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
64
+ } | {
68
65
  kind: "empty-loci";
69
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
66
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
67
+ entity: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
70
68
  kind: "every-loci";
71
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
72
- model: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
69
+ } | {
73
70
  kind: "empty-loci";
74
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
71
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
72
+ model: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
75
73
  kind: "every-loci";
76
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
77
- operator: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
74
+ } | {
78
75
  kind: "empty-loci";
79
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
76
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
77
+ operator: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
80
78
  kind: "every-loci";
81
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
82
- structure: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
79
+ } | {
83
80
  kind: "empty-loci";
84
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
81
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
82
+ structure: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
85
83
  kind: "every-loci";
86
- } | DataLoci<unknown, unknown> | Shape.Loci;
87
- elementInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
84
+ } | {
88
85
  kind: "empty-loci";
89
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
86
+ } | DataLoci<unknown, unknown> | Shape.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
87
+ elementInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
90
88
  kind: "every-loci";
91
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
92
- residueInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
89
+ } | {
93
90
  kind: "empty-loci";
94
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
91
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
92
+ residueInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
95
93
  kind: "every-loci";
96
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
97
- chainInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Loci | Volume.Cell.Loci | {
94
+ } | {
98
95
  kind: "empty-loci";
99
- } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
96
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
97
+ chainInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
100
98
  kind: "every-loci";
101
- } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci;
99
+ } | {
100
+ kind: "empty-loci";
101
+ } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
102
102
  };
103
103
  export type Granularity = keyof typeof Granularity;
104
- export const GranularityOptions: ["model" | "structure" | "residue" | "chain" | "element" | "entity" | "operator" | "elementInstances" | "residueInstances" | "chainInstances", string][];
104
+ export const GranularityOptions: ["residue" | "entity" | "model" | "chain" | "element" | "structure" | "operator" | "elementInstances" | "residueInstances" | "chainInstances", string][];
105
105
  /** Exclude `Instances` granularity kinds */
106
- export function simpleGranularity(granularity: Granularity): "model" | "structure" | "residue" | "chain" | "element" | "entity" | "operator" | "elementInstances" | "residueInstances" | "chainInstances";
106
+ export function simpleGranularity(granularity: Granularity): "residue" | "entity" | "model" | "chain" | "element" | "structure" | "operator" | "elementInstances" | "residueInstances" | "chainInstances";
107
107
  export function applyGranularity(loci: Loci, granularity: Granularity): Loci;
108
108
  /**
109
109
  * Converts structure related loci to StructureElement.Loci and applies
110
110
  * granularity if given
111
111
  */
112
- export function normalize(loci: Loci, granularity?: Granularity): Loci;
112
+ export function normalize(loci: Loci, granularity?: Granularity, alwaysConvertBonds?: boolean): Loci;
113
113
  export {};
114
114
  }
@@ -1,6 +1,6 @@
1
1
  "use strict";
2
2
  /**
3
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
4
4
  *
5
5
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
6
6
  */
@@ -305,8 +305,9 @@ var Loci;
305
305
  * Converts structure related loci to StructureElement.Loci and applies
306
306
  * granularity if given
307
307
  */
308
- function normalize(loci, granularity) {
309
- if (granularity !== 'element' && bonds_1.Bond.isLoci(loci)) {
308
+ function normalize(loci, granularity, alwaysConvertBonds) {
309
+ if (alwaysConvertBonds === void 0) { alwaysConvertBonds = false; }
310
+ if ((granularity !== 'element' || alwaysConvertBonds) && bonds_1.Bond.isLoci(loci)) {
310
311
  // convert Bond.Loci to a StructureElement.Loci so granularity can be applied
311
312
  loci = bonds_1.Bond.toStructureElementLoci(loci);
312
313
  }
@@ -1 +1 @@
1
- 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1
+ 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@@ -38,7 +38,7 @@ export declare namespace Shape {
38
38
  function getTheme(shape: Shape): Theme;
39
39
  function groupIterator(shape: Shape): LocationIterator;
40
40
  function createTransform(transforms: Mat4[], transformData?: TransformData): TransformData;
41
- function createRenderObject<G extends Geometry>(shape: Shape<G>, props: PD.Values<Geometry.Params<G>>): import("../../mol-gl/render-object").GraphicsRenderObject<"points" | "mesh" | "spheres" | "cylinders" | "text" | "lines" | "direct-volume" | "image" | "texture-mesh">;
41
+ function createRenderObject<G extends Geometry>(shape: Shape<G>, props: PD.Values<Geometry.Params<G>>): import("../../mol-gl/render-object").GraphicsRenderObject<"text" | "mesh" | "points" | "spheres" | "cylinders" | "lines" | "direct-volume" | "image" | "texture-mesh">;
42
42
  interface Loci {
43
43
  readonly kind: 'shape-loci';
44
44
  readonly shape: Shape;
@@ -10,60 +10,11 @@ export declare function checkStructureMinMaxDistance(ctx: QueryContext, a: Struc
10
10
  export declare function checkStructureMaxRadiusDistance(ctx: QueryContext, a: Structure, b: Structure, maxDist: number, elementRadius: QueryFn<number>): boolean | 0;
11
11
  declare namespace MinMaxDist {
12
12
  const enum Result {
13
- BelowMin,
14
- WithinMax,
15
- Miss
16
- }
17
- const distVec = Vec3.zero();
18
- function inUnit(ctx: QueryContext, unit: Unit, p: Vec3, eRadius: number, minDist: number, maxDist: number, elementRadius: QueryFn<number>) {
19
- const { elements, conformation: { position } } = unit, dV = distVec;
20
- ctx.element.unit = unit;
21
- let withinRange = false;
22
- for (let i = 0, _i = elements.length; i < _i; i++) {
23
- const e = elements[i];
24
- ctx.element.element = e;
25
- const d = Math.max(0, Vec3.distance(p, position(e, dV)) - eRadius - elementRadius(ctx));
26
- if (d < minDist)
27
- return Result.BelowMin;
28
- if (d < maxDist)
29
- withinRange = true;
30
- }
31
- return withinRange ? Result.WithinMax : Result.Miss;
32
- }
33
- function toPoint(ctx: QueryContext, s: Structure, point: Vec3, radius: number, minDist: number, maxDist: number, elementRadius: QueryFn<number>) {
34
- const { units } = s;
35
- let withinRange = false;
36
- for (let i = 0, _i = units.length; i < _i; i++) {
37
- const iu = inUnit(ctx, units[i], point, radius, minDist, maxDist, elementRadius);
38
- if (iu === Result.BelowMin)
39
- return Result.BelowMin;
40
- if (iu === Result.WithinMax)
41
- withinRange = true;
42
- }
43
- return withinRange ? Result.WithinMax : Result.Miss;
44
- }
45
- const distPivot = Vec3.zero();
46
- function check(ctx: QueryContext, a: Structure, b: Structure, minDist: number, maxDist: number, elementRadius: QueryFn<number>) {
47
- if (a.elementCount === 0 || b.elementCount === 0)
48
- return 0;
49
- const { units } = a;
50
- let withinRange = false;
51
- ctx.element.structure = a;
52
- for (let i = 0, _i = units.length; i < _i; i++) {
53
- const unit = units[i];
54
- const { elements, conformation: { position } } = unit;
55
- ctx.element.unit = unit;
56
- for (let i = 0, _i = elements.length; i < _i; i++) {
57
- const e = elements[i];
58
- ctx.element.element = e;
59
- const tp = toPoint(ctx, b, position(e, distPivot), elementRadius(ctx), minDist, maxDist, elementRadius);
60
- if (tp === Result.BelowMin)
61
- return Result.BelowMin;
62
- if (tp === Result.WithinMax)
63
- withinRange = true;
64
- }
65
- }
66
- return withinRange;
13
+ BelowMin = 0,
14
+ WithinMax = 1,
15
+ Miss = 2
67
16
  }
17
+ function toPoint(ctx: QueryContext, s: Structure, point: Vec3, radius: number, minDist: number, maxDist: number, elementRadius: QueryFn<number>): Result;
18
+ function check(ctx: QueryContext, a: Structure, b: Structure, minDist: number, maxDist: number, elementRadius: QueryFn<number>): boolean | 0 | Result.BelowMin;
68
19
  }
69
20
  export {};
@@ -41,7 +41,7 @@ declare const StructureProperties: {
41
41
  microheterogeneityCompIds: StructureElement.Property<string[]>;
42
42
  secondary_structure_type: StructureElement.Property<SecondaryStructureType>;
43
43
  secondary_structure_key: StructureElement.Property<number>;
44
- chem_comp_type: StructureElement.Property<"non-polymer" | "other" | "D-peptide linking" | "L-peptide linking" | "D-peptide NH3 amino terminus" | "L-peptide NH3 amino terminus" | "D-peptide COOH carboxy terminus" | "L-peptide COOH carboxy terminus" | "DNA linking" | "RNA linking" | "L-RNA linking" | "L-DNA linking" | "DNA OH 5 prime terminus" | "RNA OH 5 prime terminus" | "DNA OH 3 prime terminus" | "RNA OH 3 prime terminus" | "D-saccharide, beta linking" | "D-saccharide, alpha linking" | "L-saccharide, beta linking" | "L-saccharide, alpha linking" | "L-saccharide" | "D-saccharide" | "saccharide" | "peptide linking" | "peptide-like" | "L-gamma-peptide, C-delta linking" | "D-gamma-peptide, C-delta linking" | "L-beta-peptide, C-gamma linking" | "D-beta-peptide, C-gamma linking" | "Ion" | "Lipid">;
44
+ chem_comp_type: StructureElement.Property<"D-peptide linking" | "L-peptide linking" | "D-peptide NH3 amino terminus" | "L-peptide NH3 amino terminus" | "D-peptide COOH carboxy terminus" | "L-peptide COOH carboxy terminus" | "DNA linking" | "RNA linking" | "L-RNA linking" | "L-DNA linking" | "DNA OH 5 prime terminus" | "RNA OH 5 prime terminus" | "DNA OH 3 prime terminus" | "RNA OH 3 prime terminus" | "D-saccharide, beta linking" | "D-saccharide, alpha linking" | "L-saccharide, beta linking" | "L-saccharide, alpha linking" | "L-saccharide" | "D-saccharide" | "saccharide" | "non-polymer" | "peptide linking" | "peptide-like" | "L-gamma-peptide, C-delta linking" | "D-gamma-peptide, C-delta linking" | "L-beta-peptide, C-gamma linking" | "D-beta-peptide, C-gamma linking" | "other" | "Ion" | "Lipid">;
45
45
  };
46
46
  chain: {
47
47
  key: StructureElement.Property<import("../model").ChainIndex>;
@@ -52,7 +52,7 @@ declare const StructureProperties: {
52
52
  entity: {
53
53
  key: StructureElement.Property<import("../model").EntityIndex>;
54
54
  id: StructureElement.Property<string>;
55
- type: StructureElement.Property<"polymer" | "water" | "branched" | "non-polymer" | "macrolide">;
55
+ type: StructureElement.Property<"non-polymer" | "polymer" | "macrolide" | "water" | "branched">;
56
56
  src_method: StructureElement.Property<"nat" | "man" | "syn">;
57
57
  pdbx_description: StructureElement.Property<string[]>;
58
58
  formula_weight: StructureElement.Property<number>;
@@ -68,7 +68,7 @@ declare const StructureProperties: {
68
68
  id: StructureElement.Property<number>;
69
69
  chainGroupId: StructureElement.Property<number>;
70
70
  multiChain: StructureElement.Property<boolean>;
71
- object_primitive: StructureElement.Property<"sphere" | "gaussian" | "atomistic">;
71
+ object_primitive: StructureElement.Property<"atomistic" | "sphere" | "gaussian">;
72
72
  operator_name: StructureElement.Property<string>;
73
73
  model_index: StructureElement.Property<number>;
74
74
  model_label: StructureElement.Property<string>;
@@ -69,7 +69,7 @@ function findIndexPairBonds(unit) {
69
69
  if ((d !== -1 && (0, common_2.equalEps)(dist, d, 0.5)) || dist < maxDistance) {
70
70
  atomA[atomA.length] = _aI;
71
71
  atomB[atomB.length] = _bI;
72
- orders[order.length] = order[i];
72
+ orders[orders.length] = order[i];
73
73
  flags[flags.length] = flag[i];
74
74
  }
75
75
  }
@@ -1 +1 @@
1
- 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1
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{"version":3,"file":"intra-compute.js","sourceRoot":"","sources":["../../../../../../../src/mol-model/structure/structure/unit/bonds/intra-compute.ts"],"names":[],"mappings":";AAAA;;;;;GAKG;;;;AAGH,+BAAwC;AAExC,uDAAkE;AAClE,mCAAiK;AACjK,mDAA0D;AAC1D,gEAAoF;AAEpF,mGAAsG;AACtG,iGAAoG;AACpG,qGAAmG;AACnG,yEAA8D;AAE9D,2EAA4E;AAC5E,8CAA6C;AAE7C,SAAS,QAAQ,CAAC,KAAmC,EAAE,KAAmC,EAAE,MAAgB,EAAE,MAAgB,EAAE,SAAiB,EAAE,QAAiB;IAChK,IAAM,OAAO,GAAG,IAAI,yBAAiB,CAAC,WAAW,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;IAC3E,IAAM,KAAK,GAAG,IAAI,WAAW,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC;IACjD,IAAM,KAAK,GAAG,IAAI,SAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC;IAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,OAAO,CAAC,SAAS,EAAE,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,EAAE;QACjD,OAAO,CAAC,WAAW,EAAE,CAAC;QACtB,OAAO,CAAC,cAAc,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;QACzC,OAAO,CAAC,cAAc,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;KAC5C;IAED,OAAO,OAAO,CAAC,WAAW,CAAC,EAAE,KAAK,OAAA,EAAE,KAAK,OAAA,EAAE,EAAE,EAAE,QAAQ,UAAA,EAAE,CAAC,CAAC;AAC/D,CAAC;AAED,IAAM,WAAW,GAAG,IAAA,qBAAI,GAAE,CAAC;AAC3B,IAAM,WAAW,GAAG,IAAA,qBAAI,GAAE,CAAC;AAC3B,SAAS,WAAW,CAAC,IAAiB,EAAE,MAAoB,EAAE,MAAoB;IAC9E,IAAI,CAAC,YAAY,CAAC,QAAQ,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;IAChD,IAAI,CAAC,YAAY,CAAC,QAAQ,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;IAChD,OAAO,qBAAI,CAAC,QAAQ,CAAC,WAAW,EAAE,WAAW,CAAC,CAAC;AACnD,CAAC;AAED,IAAM,iBAAiB,GAAG,IAAI,GAAG,EAA8B,CAAC;AAEhE,SAAS,kBAAkB,CAAC,IAAiB;IACzC,IAAM,UAAU,GAAG,2BAAc,CAAC,QAAQ,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAE,CAAC;IACpD,IAAU,KAAK,GAAK,IAAI,SAAT,CAAU;IACzB,IAAA,WAAW,GAAK,IAAI,CAAC,KAAK,CAAC,eAAe,CAAC,KAAK,YAArC,CAAsC;IACzD,IAAM,SAAS,GAAG,IAAI,CAAC,QAAQ,CAAC,MAAM,CAAC;IAC/B,IAAA,WAAW,GAAK,UAAU,YAAf,CAAgB;IAC7B,IAAA,KAAsD,UAAU,CAAC,KAAK,EAApE,MAAM,YAAA,EAAE,CAAC,OAAA,EAAE,iBAAoC,EAAvB,KAAK,WAAA,EAAE,QAAQ,cAAA,EAAE,IAAI,UAAuB,CAAC;IAErE,IAAiB,WAAW,GAAK,IAAI,CAAC,KAAK,CAAC,eAAe,gBAA/B,CAAgC;IAC5D,IAAA,aAAa,GAAK,aAAK,CAAC,0BAA0B,CAAC,IAAI,CAAC,KAAK,CAAC,cAAjD,CAAkD;IAEvE,IAAM,KAAK,GAAiC,EAAE,CAAC;IAC/C,IAAM,KAAK,GAAiC,EAAE,CAAC;IAC/C,IAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,IAAM,MAAM,GAAa,EAAE,CAAC;IAE5B,KAAK,IAAI,GAAG,GAAG,CAA+B,EAAE,GAAG,GAAG,SAAS,EAAE,GAAG,EAAE,EAAE;QACpE,IAAM,EAAE,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC;QACtB,IAAM,IAAI,GAAG,WAAW,CAAC,KAAK,CAAC,EAAE,CAAC,KAAK,GAAG,CAAC;QAE3C,IAAM,IAAI,GAAG,WAAW,CAAC,KAAK,CAAC,EAAE,CAAC,CAAC;QAEnC,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,IAAI,GAAG,CAAC,CAAC,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,EAAE;YAC3D,IAAM,EAAE,GAAG,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YAC/B,IAAI,EAAE,IAAI,EAAE;gBAAE,SAAS;YAEvB,IAAM,GAAG,GAAG,iBAAW,CAAC,OAAO,CAAC,IAAI,CAAC,QAAQ,EAAE,EAAE,CAA+B,CAAC;YACjF,IAAI,GAAG,GAAG,CAAC;gBAAE,SAAS;YACtB,IAAI,IAAI,IAAI,WAAW,CAAC,KAAK,CAAC,EAAE,CAAC,KAAK,GAAG;gBAAE,SAAS;YAEpD,IAAM,CAAC,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;YACtB,IAAM,IAAI,GAAG,WAAW,CAAC,IAAI,EAAE,EAAE,EAAE,EAAE,CAAC,CAAC;YACvC,IAAI,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,IAAA,iBAAQ,EAAC,IAAI,EAAE,CAAC,EAAE,GAAG,CAAC,CAAC,IAAI,IAAI,GAAG,WAAW,EAAE;gBAC5D,KAAK,CAAC,KAAK,CAAC,MAAM,CAAC,GAAG,GAAG,CAAC;gBAC1B,KAAK,CAAC,KAAK,CAAC,MAAM,CAAC,GAAG,GAAG,CAAC;gBAC1B,MAAM,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;gBACjC,KAAK,CAAC,KAAK,CAAC,MAAM,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;aACjC;SACJ;KACJ;IAED,OAAO,QAAQ,CAAC,KAAK,EAAE,KAAK,EAAE,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,CAAC,CAAC;AACnE,CAAC;AAED,SAAS,SAAS,CAAC,IAAiB,EAAE,KAA2B;IACrD,IAAA,SAAS,GAAK,KAAK,UAAV,CAAW;IAEtB,IAAA,KAAc,IAAI,CAAC,KAAK,CAAC,kBAAkB,EAAzC,CAAC,OAAA,EAAE,CAAC,OAAA,EAAE,CAAC,OAAkC,CAAC;IAClD,IAAM,SAAS,GAAG,IAAI,CAAC,QAAQ,CAAC,MAAM,CAAC;IAC/B,IAAU,KAAK,GAA+B,IAAI,SAAnC,EAAE,YAAY,GAAiB,IAAI,aAArB,EAAE,UAAU,GAAK,IAAI,WAAT,CAAU;IACrD,IAAA,KAA8D,IAAI,CAAC,KAAK,CAAC,eAAe,CAAC,KAAK,EAA5F,WAAW,iBAAA,EAAE,aAAa,mBAAA,EAAE,YAAY,kBAAA,EAAE,aAAa,mBAAqC,CAAC;IAC7F,IAAA,YAAY,GAAK,IAAI,CAAC,KAAK,CAAC,eAAe,CAAC,QAAQ,aAAxC,CAAyC;IACrD,IAAA,KAAK,GAAK,IAAI,CAAC,KAAK,CAAC,eAAe,MAA/B,CAAgC;IACrC,IAAA,WAAW,GAAK,IAAI,CAAC,KAAK,CAAC,QAAQ,YAAxB,CAAyB;IAC5C,IAAM,OAAO,GAAG,IAAI,CAAC,QAAQ,CAAC;IAE9B,IAAM,UAAU,GAAG,wBAAU,CAAC,QAAQ,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IACvD,IAAM,SAAS,GAAG,yBAAa,CAAC,QAAQ,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IAEzD,IAAM,oBAAoB,GAAG,wBAAU,CAAC,YAAY,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IAEjE,IAAM,KAAK,GAAiC,EAAE,CAAC;IAC/C,IAAM,KAAK,GAAiC,EAAE,CAAC;IAC/C,IAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,IAAM,KAAK,GAAa,EAAE,CAAC;IAE3B,IAAI,WAAW,GAAG,CAAC,CAAC,CAAC;IACrB,IAAI,YAAY,GAA2E,KAAK,CAAC,CAAC;IAElG,IAAI,QAAQ,GAAG,IAAI,EAAE,iBAAiB,GAAG,IAAI,EAAE,WAAW,GAAG,IAAI,CAAC;IAElE,IAAM,eAAe,GAAG,iBAAiB,CAAC;IAE1C,KAAK,IAAI,GAAG,GAAG,CAA+B,EAAE,GAAG,GAAG,SAAS,EAAE,GAAG,EAAE,EAAE;QACpE,IAAM,EAAE,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC;QAEtB,IAAM,KAAK,GAAG,WAAW,CAAC,KAAK,CAAC,EAAE,CAAC,CAAC;QACpC,IAAI,QAAQ,IAAI,CAAC,KAAK,KAAK,GAAG,IAAI,KAAK,KAAK,GAAG,CAAC;YAAE,QAAQ,GAAG,KAAK,CAAC;QAEnE,IAAM,iBAAiB,GAAG,KAAK,CAAC,YAAY,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,UAAU,IAAI,UAAU,CAAC,WAAW,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC;QACrG,IAAI,aAAa,GAAG,KAAK,CAAC;QAC1B,IAAI,iBAAiB,EAAE;YACnB,KAAiB,UAAiB,EAAjB,uCAAiB,EAAjB,+BAAiB,EAAjB,IAAiB,EAAE;gBAA/B,IAAM,E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@@ -1,5 +1,5 @@
1
1
  /**
2
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
2
+ * Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
3
  *
4
4
  * @author David Sehnal <david.sehnal@gmail.com>
5
5
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -38,6 +38,7 @@ declare namespace Bond {
38
38
  function isLociEmpty(loci: Loci): boolean;
39
39
  function remapLoci(loci: Loci, structure: Structure): Loci;
40
40
  function toStructureElementLoci(loci: Loci): StructureElement.Loci;
41
+ function toFirstStructureElementLoci(loci: Loci): StructureElement.Loci;
41
42
  function getType(structure: Structure, location: Location<Unit.Atomic>): BondType;
42
43
  function getOrder(structure: Structure, location: Location<Unit.Atomic>): number;
43
44
  function getIntraUnitBondCount(structure: Structure): number;
@@ -1,6 +1,6 @@
1
1
  "use strict";
2
2
  /**
3
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
3
+ * Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
4
4
  *
5
5
  * @author David Sehnal <david.sehnal@gmail.com>
6
6
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -119,6 +119,11 @@ var Bond;
119
119
  return structure_1.StructureElement.Loci(loci.structure, elements);
120
120
  }
121
121
  Bond.toStructureElementLoci = toStructureElementLoci;
122
+ function toFirstStructureElementLoci(loci) {
123
+ var _a = loci.bonds[0], aUnit = _a.aUnit, aIndex = _a.aIndex;
124
+ return structure_1.StructureElement.Loci(loci.structure, [{ unit: aUnit, indices: int_1.OrderedSet.ofSingleton(aIndex) }]);
125
+ }
126
+ Bond.toFirstStructureElementLoci = toFirstStructureElementLoci;
122
127
  function getType(structure, location) {
123
128
  if (location.aUnit === location.bUnit) {
124
129
  var bonds = location.aUnit.bonds;