molstar 3.3.1 → 3.6.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (1114) hide show
  1. package/LICENSE +20 -20
  2. package/README.md +202 -194
  3. package/build/viewer/embedded.html +43 -43
  4. package/build/viewer/index.html +106 -106
  5. package/build/viewer/molstar.js +1 -1
  6. package/build/viewer/molstar.js.LICENSE.txt +12 -14
  7. package/lib/apps/docking-viewer/index.html +36 -36
  8. package/lib/apps/docking-viewer/index.js +1 -1
  9. package/lib/apps/docking-viewer/viewport.js +1 -1
  10. package/lib/apps/viewer/app.d.ts +7 -6
  11. package/lib/apps/viewer/app.js +3 -1
  12. package/lib/apps/viewer/embedded.html +43 -43
  13. package/lib/apps/viewer/index.html +106 -106
  14. package/lib/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
  15. package/lib/cli/chem-comp-dict/create-saccharides.js +67 -0
  16. package/lib/cli/chem-comp-dict/util.d.ts +20 -20
  17. package/lib/cli/cif2bcif/converter.js +1 -1
  18. package/lib/cli/cif2bcif/index.js +4 -4
  19. package/lib/cli/cifschema/util/cif-dic.d.ts +1 -1
  20. package/lib/cli/cifschema/util/cif-dic.js +7 -5
  21. package/lib/cli/cifschema/util/generate.d.ts +1 -1
  22. package/lib/cli/cifschema/util/generate.js +12 -3
  23. package/lib/cli/cifschema/util/schema.d.ts +3 -3
  24. package/lib/cli/cifschema/util/schema.js +1 -1
  25. package/lib/commonjs/apps/docking-viewer/index.js +14 -14
  26. package/lib/commonjs/apps/docking-viewer/viewport.js +33 -33
  27. package/lib/commonjs/apps/viewer/app.d.ts +7 -6
  28. package/lib/commonjs/apps/viewer/app.js +26 -24
  29. package/lib/commonjs/apps/viewer/index.js +1 -1
  30. package/lib/commonjs/cli/chem-comp-dict/create-ions.js +6 -6
  31. package/lib/commonjs/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
  32. package/lib/commonjs/cli/chem-comp-dict/create-saccharides.js +69 -0
  33. package/lib/commonjs/cli/chem-comp-dict/create-table.js +8 -8
  34. package/lib/commonjs/cli/chem-comp-dict/util.d.ts +20 -20
  35. package/lib/commonjs/cli/chem-comp-dict/util.js +17 -17
  36. package/lib/commonjs/cli/cif2bcif/converter.js +9 -9
  37. package/lib/commonjs/cli/cif2bcif/index.js +12 -12
  38. package/lib/commonjs/cli/cifschema/index.js +27 -27
  39. package/lib/commonjs/cli/cifschema/util/cif-dic.d.ts +1 -1
  40. package/lib/commonjs/cli/cifschema/util/cif-dic.js +8 -6
  41. package/lib/commonjs/cli/cifschema/util/generate.d.ts +1 -1
  42. package/lib/commonjs/cli/cifschema/util/generate.js +12 -3
  43. package/lib/commonjs/cli/cifschema/util/schema.d.ts +3 -3
  44. package/lib/commonjs/cli/cifschema/util/schema.js +1 -1
  45. package/lib/commonjs/cli/lipid-params/index.js +9 -9
  46. package/lib/commonjs/cli/state-docs/index.js +2 -2
  47. package/lib/commonjs/cli/structure-info/helpers.js +11 -11
  48. package/lib/commonjs/cli/structure-info/model.js +15 -15
  49. package/lib/commonjs/cli/structure-info/volume.js +9 -9
  50. package/lib/commonjs/examples/alpha-orbitals/controls.js +3 -3
  51. package/lib/commonjs/examples/alpha-orbitals/index.js +12 -12
  52. package/lib/commonjs/examples/basic-wrapper/controls.js +2 -2
  53. package/lib/commonjs/examples/basic-wrapper/index.js +23 -23
  54. package/lib/commonjs/examples/basic-wrapper/superposition.js +8 -8
  55. package/lib/commonjs/examples/domain-annotation-server/mapping.js +3 -3
  56. package/lib/commonjs/examples/domain-annotation-server/server.js +6 -6
  57. package/lib/commonjs/examples/domain-annotation-server/test.js +3 -3
  58. package/lib/commonjs/examples/lighting/index.js +7 -7
  59. package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +2 -2
  60. package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +4 -4
  61. package/lib/commonjs/examples/proteopedia-wrapper/index.js +27 -27
  62. package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +2 -2
  63. package/lib/commonjs/examples/task.js +15 -15
  64. package/lib/commonjs/extensions/alpha-orbitals/collocation.js +2 -2
  65. package/lib/commonjs/extensions/alpha-orbitals/data-model.js +1 -1
  66. package/lib/commonjs/extensions/alpha-orbitals/density.js +2 -2
  67. package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +2 -2
  68. package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +2 -2
  69. package/lib/commonjs/extensions/alpha-orbitals/transforms.js +13 -13
  70. package/lib/commonjs/extensions/anvil/algorithm.js +13 -13
  71. package/lib/commonjs/extensions/anvil/behavior.d.ts +1 -0
  72. package/lib/commonjs/extensions/anvil/behavior.js +14 -14
  73. package/lib/commonjs/extensions/anvil/prop.js +7 -7
  74. package/lib/commonjs/extensions/anvil/representation.d.ts +4 -0
  75. package/lib/commonjs/extensions/anvil/representation.js +5 -5
  76. package/lib/commonjs/extensions/cellpack/index.js +1 -1
  77. package/lib/commonjs/extensions/cellpack/model.js +26 -24
  78. package/lib/commonjs/extensions/cellpack/preset.js +6 -6
  79. package/lib/commonjs/extensions/cellpack/property.js +3 -3
  80. package/lib/commonjs/extensions/cellpack/representation.d.ts +1 -0
  81. package/lib/commonjs/extensions/cellpack/representation.js +2 -2
  82. package/lib/commonjs/extensions/cellpack/state.js +13 -13
  83. package/lib/commonjs/extensions/cellpack/util.js +14 -14
  84. package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.js +7 -7
  85. package/lib/commonjs/extensions/dnatco/confal-pyramids/color.d.ts +397 -2
  86. package/lib/commonjs/extensions/dnatco/confal-pyramids/color.js +223 -131
  87. package/lib/commonjs/extensions/dnatco/confal-pyramids/property.js +6 -8
  88. package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -0
  89. package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.js +2 -2
  90. package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +19 -20
  91. package/lib/commonjs/extensions/g3d/data.js +6 -6
  92. package/lib/commonjs/extensions/g3d/format.js +14 -14
  93. package/lib/commonjs/extensions/g3d/model.js +4 -4
  94. package/lib/commonjs/extensions/geo-export/controls.js +3 -3
  95. package/lib/commonjs/extensions/geo-export/glb-exporter.js +9 -9
  96. package/lib/commonjs/extensions/geo-export/index.js +1 -1
  97. package/lib/commonjs/extensions/geo-export/mesh-exporter.js +12 -12
  98. package/lib/commonjs/extensions/geo-export/obj-exporter.js +7 -7
  99. package/lib/commonjs/extensions/geo-export/stl-exporter.js +7 -7
  100. package/lib/commonjs/extensions/geo-export/ui.js +7 -7
  101. package/lib/commonjs/extensions/geo-export/usdz-exporter.js +9 -9
  102. package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.js +9 -9
  103. package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +4 -4
  104. package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +4 -4
  105. package/lib/commonjs/extensions/model-archive/quality-assessment/prop.js +5 -5
  106. package/lib/commonjs/extensions/model-export/export.js +4 -4
  107. package/lib/commonjs/extensions/model-export/index.js +1 -1
  108. package/lib/commonjs/extensions/model-export/ui.js +5 -5
  109. package/lib/commonjs/extensions/mp4-export/controls.js +5 -5
  110. package/lib/commonjs/extensions/mp4-export/encoder.js +4 -4
  111. package/lib/commonjs/extensions/mp4-export/index.js +1 -1
  112. package/lib/commonjs/extensions/mp4-export/ui.js +5 -5
  113. package/lib/commonjs/extensions/pdbe/preferred-assembly.js +2 -2
  114. package/lib/commonjs/extensions/pdbe/struct-ref-domain.js +2 -2
  115. package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js +1 -1
  116. package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js +8 -8
  117. package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +1 -0
  118. package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js +17 -17
  119. package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +2 -2
  120. package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js +9 -9
  121. package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -0
  122. package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js +6 -6
  123. package/lib/commonjs/extensions/rcsb/assembly-symmetry/ui.js +9 -9
  124. package/lib/commonjs/extensions/rcsb/validation-report/behavior.js +17 -17
  125. package/lib/commonjs/extensions/rcsb/validation-report/prop.js +15 -15
  126. package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -0
  127. package/lib/commonjs/extensions/rcsb/validation-report/representation.js +3 -3
  128. package/lib/commonjs/extensions/zenodo/index.d.ts +7 -0
  129. package/lib/commonjs/extensions/zenodo/index.js +35 -0
  130. package/lib/commonjs/extensions/zenodo/ui.d.ts +61 -0
  131. package/lib/commonjs/extensions/zenodo/ui.js +306 -0
  132. package/lib/commonjs/mol-canvas3d/camera/stereo.js +1 -1
  133. package/lib/commonjs/mol-canvas3d/camera/util.js +1 -1
  134. package/lib/commonjs/mol-canvas3d/camera.js +2 -1
  135. package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +2 -0
  136. package/lib/commonjs/mol-canvas3d/canvas3d.js +14 -14
  137. package/lib/commonjs/mol-canvas3d/controls/trackball.js +1 -1
  138. package/lib/commonjs/mol-canvas3d/helper/bounding-sphere-helper.js +1 -1
  139. package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -0
  140. package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +5 -5
  141. package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -0
  142. package/lib/commonjs/mol-canvas3d/helper/handle-helper.js +5 -5
  143. package/lib/commonjs/mol-canvas3d/helper/helper.d.ts +2 -0
  144. package/lib/commonjs/mol-canvas3d/helper/helper.js +1 -1
  145. package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +2 -2
  146. package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
  147. package/lib/commonjs/mol-canvas3d/passes/fxaa.js +3 -3
  148. package/lib/commonjs/mol-canvas3d/passes/image.d.ts +1 -0
  149. package/lib/commonjs/mol-canvas3d/passes/image.js +1 -1
  150. package/lib/commonjs/mol-canvas3d/passes/marking.js +6 -6
  151. package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +3 -3
  152. package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +12 -12
  153. package/lib/commonjs/mol-canvas3d/passes/smaa.js +9 -9
  154. package/lib/commonjs/mol-canvas3d/passes/wboit.js +3 -3
  155. package/lib/commonjs/mol-canvas3d/util.js +2 -2
  156. package/lib/commonjs/mol-data/db/column.d.ts +10 -3
  157. package/lib/commonjs/mol-data/db/column.js +40 -18
  158. package/lib/commonjs/mol-data/db/table.js +1 -1
  159. package/lib/commonjs/mol-data/db.js +1 -1
  160. package/lib/commonjs/mol-data/generic.js +3 -3
  161. package/lib/commonjs/mol-data/index.js +4 -4
  162. package/lib/commonjs/mol-data/int/interval.js +1 -1
  163. package/lib/commonjs/mol-data/int/ordered-set.js +1 -1
  164. package/lib/commonjs/mol-data/int/segmentation.js +1 -1
  165. package/lib/commonjs/mol-data/int/sorted-array.js +1 -1
  166. package/lib/commonjs/mol-data/util.js +7 -7
  167. package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +4 -2
  168. package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +4 -4
  169. package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js +3 -3
  170. package/lib/commonjs/mol-geo/geometry/direct-volume/transfer-function.js +1 -1
  171. package/lib/commonjs/mol-geo/geometry/image/image.js +3 -3
  172. package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +0 -1
  173. package/lib/commonjs/mol-geo/geometry/lines/lines.js +3 -3
  174. package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.d.ts +1 -1
  175. package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.js +5 -3
  176. package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +2 -1
  177. package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +4 -4
  178. package/lib/commonjs/mol-geo/geometry/points/points.d.ts +1 -1
  179. package/lib/commonjs/mol-geo/geometry/points/points.js +3 -3
  180. package/lib/commonjs/mol-geo/geometry/size-data.js +1 -1
  181. package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +2 -1
  182. package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +4 -4
  183. package/lib/commonjs/mol-geo/geometry/text/font-atlas.js +1 -1
  184. package/lib/commonjs/mol-geo/geometry/text/text-builder.js +3 -2
  185. package/lib/commonjs/mol-geo/geometry/text/text.js +3 -3
  186. package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.d.ts +1 -1
  187. package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +10 -8
  188. package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +2 -1
  189. package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +4 -4
  190. package/lib/commonjs/mol-geo/primitive/circle.js +1 -1
  191. package/lib/commonjs/mol-geo/primitive/cylinder.js +1 -1
  192. package/lib/commonjs/mol-geo/primitive/polyhedron.js +1 -1
  193. package/lib/commonjs/mol-geo/primitive/prism.js +1 -1
  194. package/lib/commonjs/mol-geo/primitive/star.js +1 -1
  195. package/lib/commonjs/mol-geo/primitive/torus.js +1 -1
  196. package/lib/commonjs/mol-geo/util/marching-cubes/algorithm.js +9 -9
  197. package/lib/commonjs/mol-gl/compute/grid3d.js +5 -5
  198. package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +3 -3
  199. package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +3 -3
  200. package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +3 -3
  201. package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +3 -3
  202. package/lib/commonjs/mol-gl/compute/util.js +3 -3
  203. package/lib/commonjs/mol-gl/renderable/cylinders.js +3 -3
  204. package/lib/commonjs/mol-gl/renderable/direct-volume.js +3 -3
  205. package/lib/commonjs/mol-gl/renderable/image.js +3 -3
  206. package/lib/commonjs/mol-gl/renderable/lines.js +3 -3
  207. package/lib/commonjs/mol-gl/renderable/mesh.js +3 -3
  208. package/lib/commonjs/mol-gl/renderable/points.js +3 -3
  209. package/lib/commonjs/mol-gl/renderable/schema.js +1 -1
  210. package/lib/commonjs/mol-gl/renderable/spheres.js +3 -3
  211. package/lib/commonjs/mol-gl/renderable/text.js +3 -3
  212. package/lib/commonjs/mol-gl/renderable/texture-mesh.js +3 -3
  213. package/lib/commonjs/mol-gl/renderable/util.js +1 -1
  214. package/lib/commonjs/mol-gl/shader/chunks/wboit-write.glsl.d.ts +2 -2
  215. package/lib/commonjs/mol-gl/shader/chunks/wboit-write.glsl.js +2 -2
  216. package/lib/commonjs/mol-gl/shader/direct-volume.frag.d.ts +1 -1
  217. package/lib/commonjs/mol-gl/shader/direct-volume.frag.js +1 -1
  218. package/lib/commonjs/mol-gl/shader/image.frag.d.ts +2 -2
  219. package/lib/commonjs/mol-gl/shader/image.frag.js +2 -2
  220. package/lib/commonjs/mol-gl/shader/lines.frag.d.ts +2 -2
  221. package/lib/commonjs/mol-gl/shader/lines.frag.js +2 -2
  222. package/lib/commonjs/mol-gl/shader/points.frag.d.ts +2 -2
  223. package/lib/commonjs/mol-gl/shader/points.frag.js +2 -2
  224. package/lib/commonjs/mol-gl/shader/text.frag.d.ts +2 -2
  225. package/lib/commonjs/mol-gl/shader/text.frag.js +2 -2
  226. package/lib/commonjs/mol-gl/shader-code.js +2 -1
  227. package/lib/commonjs/mol-gl/webgl/buffer.d.ts +2 -2
  228. package/lib/commonjs/mol-gl/webgl/buffer.js +16 -17
  229. package/lib/commonjs/mol-gl/webgl/context.d.ts +1 -1
  230. package/lib/commonjs/mol-gl/webgl/context.js +5 -5
  231. package/lib/commonjs/mol-gl/webgl/program.d.ts +1 -1
  232. package/lib/commonjs/mol-gl/webgl/program.js +10 -4
  233. package/lib/commonjs/mol-gl/webgl/render-item.js +1 -1
  234. package/lib/commonjs/mol-gl/webgl/resources.js +2 -2
  235. package/lib/commonjs/mol-io/common/binary-cif/classifier.js +7 -6
  236. package/lib/commonjs/mol-io/common/binary-cif/decoder.js +4 -3
  237. package/lib/commonjs/mol-io/common/binary-cif.js +3 -3
  238. package/lib/commonjs/mol-io/common/io-buffer.d.ts +206 -0
  239. package/lib/commonjs/mol-io/common/io-buffer.js +408 -0
  240. package/lib/commonjs/mol-io/common/netcdf/reader.d.ts +78 -0
  241. package/lib/commonjs/mol-io/common/netcdf/reader.js +459 -0
  242. package/lib/commonjs/mol-io/common/typed-array.js +2 -2
  243. package/lib/commonjs/mol-io/reader/ccp4/parser.js +8 -8
  244. package/lib/commonjs/mol-io/reader/cif/binary/parser.js +3 -3
  245. package/lib/commonjs/mol-io/reader/cif/data-model.js +1 -1
  246. package/lib/commonjs/mol-io/reader/cif/schema/bird.d.ts +8 -8
  247. package/lib/commonjs/mol-io/reader/cif/schema/bird.js +12 -11
  248. package/lib/commonjs/mol-io/reader/cif/schema/ccd-extras.d.ts +1 -1
  249. package/lib/commonjs/mol-io/reader/cif/schema/ccd.d.ts +12 -12
  250. package/lib/commonjs/mol-io/reader/cif/schema/ccd.js +13 -12
  251. package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.d.ts +5 -5
  252. package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.js +4 -4
  253. package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +31 -27
  254. package/lib/commonjs/mol-io/reader/cif/schema/mmcif.js +44 -39
  255. package/lib/commonjs/mol-io/reader/cif/schema.d.ts +1 -1
  256. package/lib/commonjs/mol-io/reader/cif/schema.js +24 -4
  257. package/lib/commonjs/mol-io/reader/cif/text/parser.js +7 -7
  258. package/lib/commonjs/mol-io/reader/cif.js +1 -1
  259. package/lib/commonjs/mol-io/reader/common/text/tokenizer.js +4 -4
  260. package/lib/commonjs/mol-io/reader/csv/data-model.js +1 -1
  261. package/lib/commonjs/mol-io/reader/csv/parser.js +7 -7
  262. package/lib/commonjs/mol-io/reader/cube/parser.js +2 -2
  263. package/lib/commonjs/mol-io/reader/dcd/parser.js +2 -2
  264. package/lib/commonjs/mol-io/reader/dsn6/parser.js +8 -8
  265. package/lib/commonjs/mol-io/reader/dx/parser.js +4 -4
  266. package/lib/commonjs/mol-io/reader/gro/parser.js +6 -6
  267. package/lib/commonjs/mol-io/reader/mol/parser.js +2 -2
  268. package/lib/commonjs/mol-io/reader/mol2/parser.js +8 -8
  269. package/lib/commonjs/mol-io/reader/nctraj/parser.d.ts +18 -0
  270. package/lib/commonjs/mol-io/reader/nctraj/parser.js +101 -0
  271. package/lib/commonjs/mol-io/reader/obj/parser.js +4 -4
  272. package/lib/commonjs/mol-io/reader/pdb/parser.js +2 -2
  273. package/lib/commonjs/mol-io/reader/ply/parser.js +4 -4
  274. package/lib/commonjs/mol-io/reader/prmtop/parser.d.ts +58 -0
  275. package/lib/commonjs/mol-io/reader/prmtop/parser.js +172 -0
  276. package/lib/commonjs/mol-io/reader/psf/parser.js +8 -8
  277. package/lib/commonjs/mol-io/reader/sdf/parser.js +2 -2
  278. package/lib/commonjs/mol-io/reader/top/parser.d.ts +37 -0
  279. package/lib/commonjs/mol-io/reader/top/parser.js +303 -0
  280. package/lib/commonjs/mol-io/reader/trr/parser.d.ts +22 -0
  281. package/lib/commonjs/mol-io/reader/trr/parser.js +146 -0
  282. package/lib/commonjs/mol-io/reader/xtc/parser.js +4 -4
  283. package/lib/commonjs/mol-io/reader/xyz/parser.js +2 -2
  284. package/lib/commonjs/mol-io/writer/cif/encoder.js +3 -2
  285. package/lib/commonjs/mol-io/writer/cif.js +1 -1
  286. package/lib/commonjs/mol-io/writer/ligand-encoder.js +1 -1
  287. package/lib/commonjs/mol-io/writer/mol/encoder.js +2 -2
  288. package/lib/commonjs/mol-io/writer/mol2/encoder.js +1 -1
  289. package/lib/commonjs/mol-math/geometry/boundary-helper.js +5 -5
  290. package/lib/commonjs/mol-math/geometry/common.d.ts +2 -1
  291. package/lib/commonjs/mol-math/geometry/common.js +1 -1
  292. package/lib/commonjs/mol-math/geometry/gaussian-density/cpu.d.ts +1 -1
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@@ -1,12 +1,12 @@
1
1
  "use strict";
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  /**
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- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
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  *
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  * @author David Sehnal <david.sehnal@gmail.com>
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  * @author Alexander Rose <alexander.rose@weirdbyte.de>
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  */
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  Object.defineProperty(exports, "__esModule", { value: true });
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- exports.StructureComplexElementTypes = exports.ShapeFromPly = exports.CustomStructureProperties = exports.CustomModelProperties = exports.StructureComponent = exports.StructureComplexElement = exports.StructureSelectionFromBundle = exports.StructureSelectionFromScript = exports.MultiStructureSelectionFromExpression = exports.StructureSelectionFromExpression = exports.TransformStructureConformation = exports.StructureFromModel = exports.StructureFromTrajectory = exports.ModelFromTrajectory = exports.TrajectoryFromCifCore = exports.TrajectoryFromCube = exports.TrajectoryFromMOL2 = exports.TrajectoryFromSDF = exports.TrajectoryFromMOL = exports.TrajectoryFromXYZ = exports.TrajectoryFromGRO = exports.TrajectoryFromPDB = exports.TrajectoryFromMmCif = exports.TrajectoryFromBlob = exports.TrajectoryFromModelAndCoordinates = exports.TopologyFromPsf = exports.CoordinatesFromXtc = exports.CoordinatesFromDcd = void 0;
9
+ exports.StructureComplexElementTypes = exports.ShapeFromPly = exports.CustomStructureProperties = exports.CustomModelProperties = exports.StructureComponent = exports.StructureComplexElement = exports.StructureSelectionFromBundle = exports.StructureSelectionFromScript = exports.MultiStructureSelectionFromExpression = exports.StructureSelectionFromExpression = exports.TransformStructureConformation = exports.StructureFromModel = exports.StructureFromTrajectory = exports.ModelFromTrajectory = exports.TrajectoryFromCifCore = exports.TrajectoryFromCube = exports.TrajectoryFromMOL2 = exports.TrajectoryFromSDF = exports.TrajectoryFromMOL = exports.TrajectoryFromXYZ = exports.TrajectoryFromGRO = exports.TrajectoryFromPDB = exports.TrajectoryFromMmCif = exports.TrajectoryFromBlob = exports.TrajectoryFromModelAndCoordinates = exports.TopologyFromTop = exports.TopologyFromPrmtop = exports.TopologyFromPsf = exports.CoordinatesFromNctraj = exports.CoordinatesFromTrr = exports.CoordinatesFromXtc = exports.CoordinatesFromDcd = void 0;
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  var tslib_1 = require("tslib");
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  var parser_1 = require("../../mol-io/reader/dcd/parser");
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  var parser_2 = require("../../mol-io/reader/gro/parser");
@@ -42,6 +42,13 @@ var parser_7 = require("../../mol-io/reader/xyz/parser");
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  var xyz_1 = require("../../mol-model-formats/structure/xyz");
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  var parser_8 = require("../../mol-io/reader/sdf/parser");
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  var sdf_1 = require("../../mol-model-formats/structure/sdf");
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+ var type_helpers_1 = require("../../mol-util/type-helpers");
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+ var parser_9 = require("../../mol-io/reader/trr/parser");
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+ var trr_1 = require("../../mol-model-formats/structure/trr");
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+ var parser_10 = require("../../mol-io/reader/nctraj/parser");
49
+ var nctraj_1 = require("../../mol-model-formats/structure/nctraj");
50
+ var prmtop_1 = require("../../mol-model-formats/structure/prmtop");
51
+ var top_1 = require("../../mol-model-formats/structure/top");
45
52
  var CoordinatesFromDcd = objects_1.PluginStateTransform.BuiltIn({
46
53
  name: 'coordinates-from-dcd',
47
54
  display: { name: 'Parse DCD', description: 'Parse DCD binary data.' },
@@ -51,9 +58,9 @@ var CoordinatesFromDcd = objects_1.PluginStateTransform.BuiltIn({
51
58
  apply: function (_a) {
52
59
  var _this = this;
53
60
  var a = _a.a;
54
- return mol_task_1.Task.create('Parse DCD', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
61
+ return mol_task_1.Task.create('Parse DCD', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
55
62
  var parsed, coordinates;
56
- return (0, tslib_1.__generator)(this, function (_a) {
63
+ return tslib_1.__generator(this, function (_a) {
57
64
  switch (_a.label) {
58
65
  case 0: return [4 /*yield*/, (0, parser_1.parseDcd)(a.data).runInContext(ctx)];
59
66
  case 1:
@@ -79,9 +86,9 @@ var CoordinatesFromXtc = objects_1.PluginStateTransform.BuiltIn({
79
86
  apply: function (_a) {
80
87
  var _this = this;
81
88
  var a = _a.a;
82
- return mol_task_1.Task.create('Parse XTC', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
89
+ return mol_task_1.Task.create('Parse XTC', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
83
90
  var parsed, coordinates;
84
- return (0, tslib_1.__generator)(this, function (_a) {
91
+ return tslib_1.__generator(this, function (_a) {
85
92
  switch (_a.label) {
86
93
  case 0: return [4 /*yield*/, (0, parser_6.parseXtc)(a.data).runInContext(ctx)];
87
94
  case 1:
@@ -98,18 +105,74 @@ var CoordinatesFromXtc = objects_1.PluginStateTransform.BuiltIn({
98
105
  }
99
106
  });
100
107
  exports.CoordinatesFromXtc = CoordinatesFromXtc;
108
+ var CoordinatesFromTrr = objects_1.PluginStateTransform.BuiltIn({
109
+ name: 'coordinates-from-trr',
110
+ display: { name: 'Parse TRR', description: 'Parse TRR binary data.' },
111
+ from: [objects_1.PluginStateObject.Data.Binary],
112
+ to: objects_1.PluginStateObject.Molecule.Coordinates
113
+ })({
114
+ apply: function (_a) {
115
+ var _this = this;
116
+ var a = _a.a;
117
+ return mol_task_1.Task.create('Parse TRR', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
118
+ var parsed, coordinates;
119
+ return tslib_1.__generator(this, function (_a) {
120
+ switch (_a.label) {
121
+ case 0: return [4 /*yield*/, (0, parser_9.parseTrr)(a.data).runInContext(ctx)];
122
+ case 1:
123
+ parsed = _a.sent();
124
+ if (parsed.isError)
125
+ throw new Error(parsed.message);
126
+ return [4 /*yield*/, (0, trr_1.coordinatesFromTrr)(parsed.result).runInContext(ctx)];
127
+ case 2:
128
+ coordinates = _a.sent();
129
+ return [2 /*return*/, new objects_1.PluginStateObject.Molecule.Coordinates(coordinates, { label: a.label, description: 'Coordinates' })];
130
+ }
131
+ });
132
+ }); });
133
+ }
134
+ });
135
+ exports.CoordinatesFromTrr = CoordinatesFromTrr;
136
+ var CoordinatesFromNctraj = objects_1.PluginStateTransform.BuiltIn({
137
+ name: 'coordinates-from-nctraj',
138
+ display: { name: 'Parse NCTRAJ', description: 'Parse NCTRAJ binary data.' },
139
+ from: [objects_1.PluginStateObject.Data.Binary],
140
+ to: objects_1.PluginStateObject.Molecule.Coordinates
141
+ })({
142
+ apply: function (_a) {
143
+ var _this = this;
144
+ var a = _a.a;
145
+ return mol_task_1.Task.create('Parse NCTRAJ', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
146
+ var parsed, coordinates;
147
+ return tslib_1.__generator(this, function (_a) {
148
+ switch (_a.label) {
149
+ case 0: return [4 /*yield*/, (0, parser_10.parseNctraj)(a.data).runInContext(ctx)];
150
+ case 1:
151
+ parsed = _a.sent();
152
+ if (parsed.isError)
153
+ throw new Error(parsed.message);
154
+ return [4 /*yield*/, (0, nctraj_1.coordinatesFromNctraj)(parsed.result).runInContext(ctx)];
155
+ case 2:
156
+ coordinates = _a.sent();
157
+ return [2 /*return*/, new objects_1.PluginStateObject.Molecule.Coordinates(coordinates, { label: a.label, description: 'Coordinates' })];
158
+ }
159
+ });
160
+ }); });
161
+ }
162
+ });
163
+ exports.CoordinatesFromNctraj = CoordinatesFromNctraj;
101
164
  var TopologyFromPsf = objects_1.PluginStateTransform.BuiltIn({
102
165
  name: 'topology-from-psf',
103
- display: { name: 'PSF Topology', description: 'Parse PSF string data.' },
166
+ display: { name: 'PSF Topology', description: 'Create topology from PSF.' },
104
167
  from: [objects_1.PluginStateObject.Format.Psf],
105
168
  to: objects_1.PluginStateObject.Molecule.Topology
106
169
  })({
107
170
  apply: function (_a) {
108
171
  var _this = this;
109
172
  var a = _a.a;
110
- return mol_task_1.Task.create('Create Topology', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
173
+ return mol_task_1.Task.create('Create Topology', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
111
174
  var topology;
112
- return (0, tslib_1.__generator)(this, function (_a) {
175
+ return tslib_1.__generator(this, function (_a) {
113
176
  switch (_a.label) {
114
177
  case 0: return [4 /*yield*/, (0, psf_1.topologyFromPsf)(a.data).runInContext(ctx)];
115
178
  case 1:
@@ -121,10 +184,56 @@ var TopologyFromPsf = objects_1.PluginStateTransform.BuiltIn({
121
184
  }
122
185
  });
123
186
  exports.TopologyFromPsf = TopologyFromPsf;
187
+ var TopologyFromPrmtop = objects_1.PluginStateTransform.BuiltIn({
188
+ name: 'topology-from-prmtop',
189
+ display: { name: 'PRMTOP Topology', description: 'Create topology from PRMTOP.' },
190
+ from: [objects_1.PluginStateObject.Format.Prmtop],
191
+ to: objects_1.PluginStateObject.Molecule.Topology
192
+ })({
193
+ apply: function (_a) {
194
+ var _this = this;
195
+ var a = _a.a;
196
+ return mol_task_1.Task.create('Create Topology', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
197
+ var topology;
198
+ return tslib_1.__generator(this, function (_a) {
199
+ switch (_a.label) {
200
+ case 0: return [4 /*yield*/, (0, prmtop_1.topologyFromPrmtop)(a.data).runInContext(ctx)];
201
+ case 1:
202
+ topology = _a.sent();
203
+ return [2 /*return*/, new objects_1.PluginStateObject.Molecule.Topology(topology, { label: topology.label || a.label, description: 'Topology' })];
204
+ }
205
+ });
206
+ }); });
207
+ }
208
+ });
209
+ exports.TopologyFromPrmtop = TopologyFromPrmtop;
210
+ var TopologyFromTop = objects_1.PluginStateTransform.BuiltIn({
211
+ name: 'topology-from-top',
212
+ display: { name: 'TOP Topology', description: 'Create topology from TOP.' },
213
+ from: [objects_1.PluginStateObject.Format.Top],
214
+ to: objects_1.PluginStateObject.Molecule.Topology
215
+ })({
216
+ apply: function (_a) {
217
+ var _this = this;
218
+ var a = _a.a;
219
+ return mol_task_1.Task.create('Create Topology', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
220
+ var topology;
221
+ return tslib_1.__generator(this, function (_a) {
222
+ switch (_a.label) {
223
+ case 0: return [4 /*yield*/, (0, top_1.topologyFromTop)(a.data).runInContext(ctx)];
224
+ case 1:
225
+ topology = _a.sent();
226
+ return [2 /*return*/, new objects_1.PluginStateObject.Molecule.Topology(topology, { label: topology.label || a.label, description: 'Topology' })];
227
+ }
228
+ });
229
+ }); });
230
+ }
231
+ });
232
+ exports.TopologyFromTop = TopologyFromTop;
124
233
  function getTrajectory(ctx, obj, coordinates) {
125
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
234
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
126
235
  var topology, model;
127
- return (0, tslib_1.__generator)(this, function (_a) {
236
+ return tslib_1.__generator(this, function (_a) {
128
237
  switch (_a.label) {
129
238
  case 0:
130
239
  if (!(obj.type === objects_1.PluginStateObject.Molecule.Topology.type)) return [3 /*break*/, 2];
@@ -155,9 +264,9 @@ var TrajectoryFromModelAndCoordinates = objects_1.PluginStateTransform.BuiltIn({
155
264
  apply: function (_a) {
156
265
  var _this = this;
157
266
  var params = _a.params, dependencies = _a.dependencies;
158
- return mol_task_1.Task.create('Create trajectory from model/topology and coordinates', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
267
+ return mol_task_1.Task.create('Create trajectory from model/topology and coordinates', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
159
268
  var coordinates, trajectory, props;
160
- return (0, tslib_1.__generator)(this, function (_a) {
269
+ return tslib_1.__generator(this, function (_a) {
161
270
  switch (_a.label) {
162
271
  case 0:
163
272
  coordinates = dependencies[params.coordinatesRef].data;
@@ -181,9 +290,9 @@ var TrajectoryFromBlob = objects_1.PluginStateTransform.BuiltIn({
181
290
  apply: function (_a) {
182
291
  var _this = this;
183
292
  var a = _a.a;
184
- return mol_task_1.Task.create('Parse Format Blob', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
293
+ return mol_task_1.Task.create('Parse Format Blob', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
185
294
  var models, _i, _a, e, block, xs, i, x, i, props;
186
- return (0, tslib_1.__generator)(this, function (_b) {
295
+ return tslib_1.__generator(this, function (_b) {
187
296
  switch (_b.label) {
188
297
  case 0:
189
298
  models = [];
@@ -252,9 +361,9 @@ var TrajectoryFromMmCif = objects_1.PluginStateTransform.BuiltIn({
252
361
  apply: function (_a) {
253
362
  var _this = this;
254
363
  var a = _a.a, params = _a.params;
255
- return mol_task_1.Task.create('Parse mmCIF', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
364
+ return mol_task_1.Task.create('Parse mmCIF', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
256
365
  var header, block, models, props;
257
- return (0, tslib_1.__generator)(this, function (_a) {
366
+ return tslib_1.__generator(this, function (_a) {
258
367
  switch (_a.label) {
259
368
  case 0:
260
369
  header = params.blockHeader || a.data.blocks[0].header;
@@ -286,9 +395,9 @@ var TrajectoryFromPDB = objects_1.PluginStateTransform.BuiltIn({
286
395
  apply: function (_a) {
287
396
  var _this = this;
288
397
  var a = _a.a, params = _a.params;
289
- return mol_task_1.Task.create('Parse PDB', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
398
+ return mol_task_1.Task.create('Parse PDB', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
290
399
  var parsed, models, props;
291
- return (0, tslib_1.__generator)(this, function (_a) {
400
+ return tslib_1.__generator(this, function (_a) {
292
401
  switch (_a.label) {
293
402
  case 0: return [4 /*yield*/, (0, parser_3.parsePDB)(a.data, a.label, params.isPdbqt).runInContext(ctx)];
294
403
  case 1:
@@ -315,9 +424,9 @@ var TrajectoryFromGRO = objects_1.PluginStateTransform.BuiltIn({
315
424
  apply: function (_a) {
316
425
  var _this = this;
317
426
  var a = _a.a;
318
- return mol_task_1.Task.create('Parse GRO', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
427
+ return mol_task_1.Task.create('Parse GRO', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
319
428
  var parsed, models, props;
320
- return (0, tslib_1.__generator)(this, function (_a) {
429
+ return tslib_1.__generator(this, function (_a) {
321
430
  switch (_a.label) {
322
431
  case 0: return [4 /*yield*/, (0, parser_2.parseGRO)(a.data).runInContext(ctx)];
323
432
  case 1:
@@ -344,9 +453,9 @@ var TrajectoryFromXYZ = objects_1.PluginStateTransform.BuiltIn({
344
453
  apply: function (_a) {
345
454
  var _this = this;
346
455
  var a = _a.a;
347
- return mol_task_1.Task.create('Parse XYZ', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
456
+ return mol_task_1.Task.create('Parse XYZ', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
348
457
  var parsed, models, props;
349
- return (0, tslib_1.__generator)(this, function (_a) {
458
+ return tslib_1.__generator(this, function (_a) {
350
459
  switch (_a.label) {
351
460
  case 0: return [4 /*yield*/, (0, parser_7.parseXyz)(a.data).runInContext(ctx)];
352
461
  case 1:
@@ -373,9 +482,9 @@ var TrajectoryFromMOL = objects_1.PluginStateTransform.BuiltIn({
373
482
  apply: function (_a) {
374
483
  var _this = this;
375
484
  var a = _a.a;
376
- return mol_task_1.Task.create('Parse MOL', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
485
+ return mol_task_1.Task.create('Parse MOL', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
377
486
  var parsed, models, props;
378
- return (0, tslib_1.__generator)(this, function (_a) {
487
+ return tslib_1.__generator(this, function (_a) {
379
488
  switch (_a.label) {
380
489
  case 0: return [4 /*yield*/, (0, parser_4.parseMol)(a.data).runInContext(ctx)];
381
490
  case 1:
@@ -402,9 +511,9 @@ var TrajectoryFromSDF = objects_1.PluginStateTransform.BuiltIn({
402
511
  apply: function (_a) {
403
512
  var _this = this;
404
513
  var a = _a.a;
405
- return mol_task_1.Task.create('Parse SDF', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
514
+ return mol_task_1.Task.create('Parse SDF', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
406
515
  var parsed, models, _i, _a, compound, traj_1, i, _b, _c, traj, props;
407
- return (0, tslib_1.__generator)(this, function (_d) {
516
+ return tslib_1.__generator(this, function (_d) {
408
517
  switch (_d.label) {
409
518
  case 0: return [4 /*yield*/, (0, parser_8.parseSdf)(a.data).runInContext(ctx)];
410
519
  case 1:
@@ -454,9 +563,9 @@ var TrajectoryFromMOL2 = objects_1.PluginStateTransform.BuiltIn({
454
563
  apply: function (_a) {
455
564
  var _this = this;
456
565
  var a = _a.a;
457
- return mol_task_1.Task.create('Parse MOL2', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
566
+ return mol_task_1.Task.create('Parse MOL2', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
458
567
  var parsed, models, props;
459
- return (0, tslib_1.__generator)(this, function (_a) {
568
+ return tslib_1.__generator(this, function (_a) {
460
569
  switch (_a.label) {
461
570
  case 0: return [4 /*yield*/, (0, parser_5.parseMol2)(a.data, a.label).runInContext(ctx)];
462
571
  case 1:
@@ -483,9 +592,9 @@ var TrajectoryFromCube = objects_1.PluginStateTransform.BuiltIn({
483
592
  apply: function (_a) {
484
593
  var _this = this;
485
594
  var a = _a.a;
486
- return mol_task_1.Task.create('Parse MOL', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
595
+ return mol_task_1.Task.create('Parse MOL', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
487
596
  var models, props;
488
- return (0, tslib_1.__generator)(this, function (_a) {
597
+ return tslib_1.__generator(this, function (_a) {
489
598
  switch (_a.label) {
490
599
  case 0: return [4 /*yield*/, (0, cube_1.trajectoryFromCube)(a.data).runInContext(ctx)];
491
600
  case 1:
@@ -518,9 +627,9 @@ var TrajectoryFromCifCore = objects_1.PluginStateTransform.BuiltIn({
518
627
  apply: function (_a) {
519
628
  var _this = this;
520
629
  var a = _a.a, params = _a.params;
521
- return mol_task_1.Task.create('Parse CIF Core', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
630
+ return mol_task_1.Task.create('Parse CIF Core', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
522
631
  var header, block, models, props;
523
- return (0, tslib_1.__generator)(this, function (_a) {
632
+ return tslib_1.__generator(this, function (_a) {
524
633
  switch (_a.label) {
525
634
  case 0:
526
635
  header = params.blockHeader || a.data.blocks[0].header;
@@ -557,9 +666,9 @@ var ModelFromTrajectory = objects_1.PluginStateTransform.BuiltIn({
557
666
  apply: function (_a) {
558
667
  var _this = this;
559
668
  var a = _a.a, params = _a.params;
560
- return mol_task_1.Task.create('Model from Trajectory', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
669
+ return mol_task_1.Task.create('Model from Trajectory', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
561
670
  var modelIndex, model, label, description;
562
- return (0, tslib_1.__generator)(this, function (_a) {
671
+ return tslib_1.__generator(this, function (_a) {
563
672
  switch (_a.label) {
564
673
  case 0:
565
674
  modelIndex = params.modelIndex % a.data.frameCount;
@@ -594,9 +703,9 @@ var StructureFromTrajectory = objects_1.PluginStateTransform.BuiltIn({
594
703
  apply: function (_a) {
595
704
  var _this = this;
596
705
  var a = _a.a;
597
- return mol_task_1.Task.create('Build Structure', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
706
+ return mol_task_1.Task.create('Build Structure', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
598
707
  var s, props;
599
- return (0, tslib_1.__generator)(this, function (_a) {
708
+ return tslib_1.__generator(this, function (_a) {
600
709
  switch (_a.label) {
601
710
  case 0: return [4 /*yield*/, structure_1.Structure.ofTrajectory(a.data, ctx)];
602
711
  case 1:
@@ -627,8 +736,8 @@ var StructureFromModel = objects_1.PluginStateTransform.BuiltIn({
627
736
  apply: function (_a, plugin) {
628
737
  var _this = this;
629
738
  var a = _a.a, params = _a.params;
630
- return mol_task_1.Task.create('Build Structure', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
631
- return (0, tslib_1.__generator)(this, function (_a) {
739
+ return mol_task_1.Task.create('Build Structure', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
740
+ return tslib_1.__generator(this, function (_a) {
632
741
  return [2 /*return*/, root_structure_1.RootStructureDefinition.create(plugin, ctx, a.data, params && params.type)];
633
742
  });
634
743
  }); });
@@ -1031,7 +1140,7 @@ var StructureComplexElement = objects_1.PluginStateTransform.BuiltIn({
1031
1140
  query = structure_1.Queries.internal.spheres();
1032
1141
  label = 'Coarse Spheres';
1033
1142
  break;
1034
- default: throw new Error("".concat(params.type, " is a not valid complex element."));
1143
+ default: (0, type_helpers_1.assertUnreachable)(params.type);
1035
1144
  }
1036
1145
  var result = query(new structure_1.QueryContext(a.data));
1037
1146
  var s = structure_1.StructureSelection.unionStructure(result);
@@ -1079,8 +1188,8 @@ var CustomModelProperties = objects_1.PluginStateTransform.BuiltIn({
1079
1188
  apply: function (_a, ctx) {
1080
1189
  var _this = this;
1081
1190
  var a = _a.a, params = _a.params;
1082
- return mol_task_1.Task.create('Custom Props', function (taskCtx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
1083
- return (0, tslib_1.__generator)(this, function (_a) {
1191
+ return mol_task_1.Task.create('Custom Props', function (taskCtx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
1192
+ return tslib_1.__generator(this, function (_a) {
1084
1193
  switch (_a.label) {
1085
1194
  case 0: return [4 /*yield*/, attachModelProps(a.data, ctx, taskCtx, params)];
1086
1195
  case 1:
@@ -1093,9 +1202,9 @@ var CustomModelProperties = objects_1.PluginStateTransform.BuiltIn({
1093
1202
  update: function (_a, ctx) {
1094
1203
  var _this = this;
1095
1204
  var a = _a.a, b = _a.b, oldParams = _a.oldParams, newParams = _a.newParams;
1096
- return mol_task_1.Task.create('Custom Props', function (taskCtx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
1205
+ return mol_task_1.Task.create('Custom Props', function (taskCtx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
1097
1206
  var _i, _a, name_1, property;
1098
- return (0, tslib_1.__generator)(this, function (_b) {
1207
+ return tslib_1.__generator(this, function (_b) {
1099
1208
  switch (_b.label) {
1100
1209
  case 0:
1101
1210
  b.data = a.data;
@@ -1123,9 +1232,9 @@ var CustomModelProperties = objects_1.PluginStateTransform.BuiltIn({
1123
1232
  });
1124
1233
  exports.CustomModelProperties = CustomModelProperties;
1125
1234
  function attachModelProps(model, ctx, taskCtx, params) {
1126
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
1235
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
1127
1236
  var propertyCtx, autoAttach, properties, _i, _a, name_2, property, props, e_1;
1128
- return (0, tslib_1.__generator)(this, function (_b) {
1237
+ return tslib_1.__generator(this, function (_b) {
1129
1238
  switch (_b.label) {
1130
1239
  case 0:
1131
1240
  propertyCtx = { runtime: taskCtx, assetManager: ctx.managers.asset };
@@ -1174,8 +1283,8 @@ var CustomStructureProperties = objects_1.PluginStateTransform.BuiltIn({
1174
1283
  apply: function (_a, ctx) {
1175
1284
  var _this = this;
1176
1285
  var a = _a.a, params = _a.params;
1177
- return mol_task_1.Task.create('Custom Props', function (taskCtx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
1178
- return (0, tslib_1.__generator)(this, function (_a) {
1286
+ return mol_task_1.Task.create('Custom Props', function (taskCtx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
1287
+ return tslib_1.__generator(this, function (_a) {
1179
1288
  switch (_a.label) {
1180
1289
  case 0: return [4 /*yield*/, attachStructureProps(a.data.root, ctx, taskCtx, params)];
1181
1290
  case 1:
@@ -1190,9 +1299,9 @@ var CustomStructureProperties = objects_1.PluginStateTransform.BuiltIn({
1190
1299
  var a = _a.a, b = _a.b, oldParams = _a.oldParams, newParams = _a.newParams;
1191
1300
  if (a.data !== b.data)
1192
1301
  return mol_state_1.StateTransformer.UpdateResult.Recreate;
1193
- return mol_task_1.Task.create('Custom Props', function (taskCtx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
1302
+ return mol_task_1.Task.create('Custom Props', function (taskCtx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
1194
1303
  var _i, _a, name_3, property;
1195
- return (0, tslib_1.__generator)(this, function (_b) {
1304
+ return tslib_1.__generator(this, function (_b) {
1196
1305
  switch (_b.label) {
1197
1306
  case 0:
1198
1307
  b.data = a.data;
@@ -1220,9 +1329,9 @@ var CustomStructureProperties = objects_1.PluginStateTransform.BuiltIn({
1220
1329
  });
1221
1330
  exports.CustomStructureProperties = CustomStructureProperties;
1222
1331
  function attachStructureProps(structure, ctx, taskCtx, params) {
1223
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
1332
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
1224
1333
  var propertyCtx, autoAttach, properties, _i, _a, name_4, property, props, e_2;
1225
- return (0, tslib_1.__generator)(this, function (_b) {
1334
+ return tslib_1.__generator(this, function (_b) {
1226
1335
  switch (_b.label) {
1227
1336
  case 0:
1228
1337
  propertyCtx = { runtime: taskCtx, assetManager: ctx.managers.asset };
@@ -1270,9 +1379,9 @@ var ShapeFromPly = objects_1.PluginStateTransform.BuiltIn({
1270
1379
  apply: function (_a) {
1271
1380
  var _this = this;
1272
1381
  var a = _a.a, params = _a.params;
1273
- return mol_task_1.Task.create('Create shape from PLY', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
1382
+ return mol_task_1.Task.create('Create shape from PLY', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
1274
1383
  var shape, props;
1275
- return (0, tslib_1.__generator)(this, function (_a) {
1384
+ return tslib_1.__generator(this, function (_a) {
1276
1385
  switch (_a.label) {
1277
1386
  case 0: return [4 /*yield*/, (0, ply_1.shapeFromPly)(a.data, params).runInContext(ctx)];
1278
1387
  case 1:
@@ -150,6 +150,7 @@ declare const ModelUnitcell3D: StateTransformer<SO.Molecule.Model, SO.Shape.Repr
150
150
  flatShaded: boolean;
151
151
  ignoreLight: boolean;
152
152
  xrayShaded: boolean;
153
+ allowTransparentBackfaces: boolean;
153
154
  bumpFrequency: number;
154
155
  bumpAmplitude: number;
155
156
  alpha: number;
@@ -172,6 +173,7 @@ declare const StructureBoundingBox3D: StateTransformer<SO.Molecule.Structure, SO
172
173
  flatShaded: boolean;
173
174
  ignoreLight: boolean;
174
175
  xrayShaded: boolean;
176
+ allowTransparentBackfaces: boolean;
175
177
  bumpFrequency: number;
176
178
  bumpAmplitude: number;
177
179
  alpha: number;
@@ -276,6 +278,7 @@ declare const StructureSelectionsAngle3D: StateTransformer<SO.Molecule.Structure
276
278
  flipSided: boolean;
277
279
  flatShaded: boolean;
278
280
  xrayShaded: boolean;
281
+ allowTransparentBackfaces: boolean;
279
282
  bumpFrequency: number;
280
283
  bumpAmplitude: number;
281
284
  lineSizeAttenuation: boolean;
@@ -327,6 +330,7 @@ declare const StructureSelectionsDihedral3D: StateTransformer<SO.Molecule.Struct
327
330
  flipSided: boolean;
328
331
  flatShaded: boolean;
329
332
  xrayShaded: boolean;
333
+ allowTransparentBackfaces: boolean;
330
334
  bumpFrequency: number;
331
335
  bumpAmplitude: number;
332
336
  lineSizeAttenuation: boolean;
@@ -384,6 +388,7 @@ declare const StructureSelectionsOrientation3D: StateTransformer<SO.Molecule.Str
384
388
  flatShaded: boolean;
385
389
  ignoreLight: boolean;
386
390
  xrayShaded: boolean;
391
+ allowTransparentBackfaces: boolean;
387
392
  bumpFrequency: number;
388
393
  bumpAmplitude: number;
389
394
  alpha: number;
@@ -409,6 +414,7 @@ declare const StructureSelectionsPlane3D: StateTransformer<SO.Molecule.Structure
409
414
  flatShaded: boolean;
410
415
  ignoreLight: boolean;
411
416
  xrayShaded: boolean;
417
+ allowTransparentBackfaces: boolean;
412
418
  bumpFrequency: number;
413
419
  bumpAmplitude: number;
414
420
  alpha: number;