molstar 3.3.1 → 3.4.0

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 (777) hide show
  1. package/README.md +3 -0
  2. package/build/viewer/molstar.js +1 -1
  3. package/lib/apps/docking-viewer/viewport.js +1 -1
  4. package/lib/apps/viewer/app.d.ts +7 -6
  5. package/lib/apps/viewer/app.js +2 -0
  6. package/lib/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
  7. package/lib/cli/chem-comp-dict/create-saccharides.js +67 -0
  8. package/lib/commonjs/apps/docking-viewer/index.js +12 -12
  9. package/lib/commonjs/apps/docking-viewer/viewport.js +33 -33
  10. package/lib/commonjs/apps/viewer/app.d.ts +7 -6
  11. package/lib/commonjs/apps/viewer/app.js +24 -22
  12. package/lib/commonjs/apps/viewer/index.js +1 -1
  13. package/lib/commonjs/cli/chem-comp-dict/create-ions.js +6 -6
  14. package/lib/commonjs/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
  15. package/lib/commonjs/cli/chem-comp-dict/create-saccharides.js +69 -0
  16. package/lib/commonjs/cli/chem-comp-dict/create-table.js +8 -8
  17. package/lib/commonjs/cli/chem-comp-dict/util.js +17 -17
  18. package/lib/commonjs/cli/cif2bcif/converter.js +9 -9
  19. package/lib/commonjs/cli/cif2bcif/index.js +8 -8
  20. package/lib/commonjs/cli/cifschema/index.js +27 -27
  21. package/lib/commonjs/cli/cifschema/util/cif-dic.js +1 -1
  22. package/lib/commonjs/cli/lipid-params/index.js +9 -9
  23. package/lib/commonjs/cli/state-docs/index.js +2 -2
  24. package/lib/commonjs/cli/structure-info/helpers.js +11 -11
  25. package/lib/commonjs/cli/structure-info/model.js +15 -15
  26. package/lib/commonjs/cli/structure-info/volume.js +9 -9
  27. package/lib/commonjs/examples/alpha-orbitals/controls.js +3 -3
  28. package/lib/commonjs/examples/alpha-orbitals/index.js +11 -11
  29. package/lib/commonjs/examples/basic-wrapper/controls.js +2 -2
  30. package/lib/commonjs/examples/basic-wrapper/index.js +22 -22
  31. package/lib/commonjs/examples/basic-wrapper/superposition.js +8 -8
  32. package/lib/commonjs/examples/domain-annotation-server/mapping.js +3 -3
  33. package/lib/commonjs/examples/domain-annotation-server/server.js +6 -6
  34. package/lib/commonjs/examples/domain-annotation-server/test.js +3 -3
  35. package/lib/commonjs/examples/lighting/index.js +6 -6
  36. package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +2 -2
  37. package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +4 -4
  38. package/lib/commonjs/examples/proteopedia-wrapper/index.js +26 -26
  39. package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +2 -2
  40. package/lib/commonjs/examples/task.js +15 -15
  41. package/lib/commonjs/extensions/alpha-orbitals/collocation.js +2 -2
  42. package/lib/commonjs/extensions/alpha-orbitals/data-model.js +1 -1
  43. package/lib/commonjs/extensions/alpha-orbitals/density.js +2 -2
  44. package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +2 -2
  45. package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +2 -2
  46. package/lib/commonjs/extensions/alpha-orbitals/transforms.js +13 -13
  47. package/lib/commonjs/extensions/anvil/algorithm.js +13 -13
  48. package/lib/commonjs/extensions/anvil/behavior.js +14 -14
  49. package/lib/commonjs/extensions/anvil/prop.js +7 -7
  50. package/lib/commonjs/extensions/anvil/representation.js +5 -5
  51. package/lib/commonjs/extensions/cellpack/index.js +1 -1
  52. package/lib/commonjs/extensions/cellpack/model.js +26 -24
  53. package/lib/commonjs/extensions/cellpack/preset.js +6 -6
  54. package/lib/commonjs/extensions/cellpack/property.js +3 -3
  55. package/lib/commonjs/extensions/cellpack/representation.js +2 -2
  56. package/lib/commonjs/extensions/cellpack/state.js +13 -13
  57. package/lib/commonjs/extensions/cellpack/util.js +14 -14
  58. package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.js +7 -7
  59. package/lib/commonjs/extensions/dnatco/confal-pyramids/property.js +5 -5
  60. package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.js +2 -2
  61. package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +1 -1
  62. package/lib/commonjs/extensions/g3d/data.js +6 -6
  63. package/lib/commonjs/extensions/g3d/format.js +14 -14
  64. package/lib/commonjs/extensions/g3d/model.js +4 -4
  65. package/lib/commonjs/extensions/geo-export/controls.js +3 -3
  66. package/lib/commonjs/extensions/geo-export/glb-exporter.js +9 -9
  67. package/lib/commonjs/extensions/geo-export/index.js +1 -1
  68. package/lib/commonjs/extensions/geo-export/mesh-exporter.js +12 -12
  69. package/lib/commonjs/extensions/geo-export/obj-exporter.js +7 -7
  70. package/lib/commonjs/extensions/geo-export/stl-exporter.js +7 -7
  71. package/lib/commonjs/extensions/geo-export/ui.js +7 -7
  72. package/lib/commonjs/extensions/geo-export/usdz-exporter.js +9 -9
  73. package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.js +9 -9
  74. package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +4 -4
  75. package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +4 -4
  76. package/lib/commonjs/extensions/model-archive/quality-assessment/prop.js +5 -5
  77. package/lib/commonjs/extensions/model-export/export.js +4 -4
  78. package/lib/commonjs/extensions/model-export/index.js +1 -1
  79. package/lib/commonjs/extensions/model-export/ui.js +5 -5
  80. package/lib/commonjs/extensions/mp4-export/controls.js +5 -5
  81. package/lib/commonjs/extensions/mp4-export/encoder.js +4 -4
  82. package/lib/commonjs/extensions/mp4-export/index.js +1 -1
  83. package/lib/commonjs/extensions/mp4-export/ui.js +5 -5
  84. package/lib/commonjs/extensions/pdbe/preferred-assembly.js +2 -2
  85. package/lib/commonjs/extensions/pdbe/struct-ref-domain.js +2 -2
  86. package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js +1 -1
  87. package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js +8 -8
  88. package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js +17 -17
  89. package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +2 -2
  90. package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js +9 -9
  91. package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js +6 -6
  92. package/lib/commonjs/extensions/rcsb/assembly-symmetry/ui.js +9 -9
  93. package/lib/commonjs/extensions/rcsb/validation-report/behavior.js +17 -17
  94. package/lib/commonjs/extensions/rcsb/validation-report/prop.js +15 -15
  95. package/lib/commonjs/extensions/rcsb/validation-report/representation.js +3 -3
  96. package/lib/commonjs/extensions/zenodo/index.d.ts +7 -0
  97. package/lib/commonjs/extensions/zenodo/index.js +35 -0
  98. package/lib/commonjs/extensions/zenodo/ui.d.ts +61 -0
  99. package/lib/commonjs/extensions/zenodo/ui.js +306 -0
  100. package/lib/commonjs/mol-canvas3d/camera/stereo.js +1 -1
  101. package/lib/commonjs/mol-canvas3d/camera/util.js +1 -1
  102. package/lib/commonjs/mol-canvas3d/camera.js +2 -1
  103. package/lib/commonjs/mol-canvas3d/canvas3d.js +14 -14
  104. package/lib/commonjs/mol-canvas3d/controls/trackball.js +1 -1
  105. package/lib/commonjs/mol-canvas3d/helper/bounding-sphere-helper.js +1 -1
  106. package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +5 -5
  107. package/lib/commonjs/mol-canvas3d/helper/handle-helper.js +5 -5
  108. package/lib/commonjs/mol-canvas3d/helper/helper.js +1 -1
  109. package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +2 -2
  110. package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
  111. package/lib/commonjs/mol-canvas3d/passes/fxaa.js +3 -3
  112. package/lib/commonjs/mol-canvas3d/passes/image.js +1 -1
  113. package/lib/commonjs/mol-canvas3d/passes/marking.js +6 -6
  114. package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +3 -3
  115. package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +12 -12
  116. package/lib/commonjs/mol-canvas3d/passes/smaa.js +9 -9
  117. package/lib/commonjs/mol-canvas3d/passes/wboit.js +3 -3
  118. package/lib/commonjs/mol-canvas3d/util.js +2 -2
  119. package/lib/commonjs/mol-data/db/column.js +2 -2
  120. package/lib/commonjs/mol-data/db/table.js +1 -1
  121. package/lib/commonjs/mol-data/db.js +1 -1
  122. package/lib/commonjs/mol-data/generic.js +3 -3
  123. package/lib/commonjs/mol-data/index.js +4 -4
  124. package/lib/commonjs/mol-data/int/interval.js +1 -1
  125. package/lib/commonjs/mol-data/int/ordered-set.js +1 -1
  126. package/lib/commonjs/mol-data/int/segmentation.js +1 -1
  127. package/lib/commonjs/mol-data/int/sorted-array.js +1 -1
  128. package/lib/commonjs/mol-data/util.js +7 -7
  129. package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +3 -3
  130. package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js +3 -3
  131. package/lib/commonjs/mol-geo/geometry/direct-volume/transfer-function.js +1 -1
  132. package/lib/commonjs/mol-geo/geometry/image/image.js +3 -3
  133. package/lib/commonjs/mol-geo/geometry/lines/lines.js +3 -3
  134. package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +3 -3
  135. package/lib/commonjs/mol-geo/geometry/points/points.js +3 -3
  136. package/lib/commonjs/mol-geo/geometry/size-data.js +1 -1
  137. package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +3 -3
  138. package/lib/commonjs/mol-geo/geometry/text/font-atlas.js +1 -1
  139. package/lib/commonjs/mol-geo/geometry/text/text-builder.js +3 -2
  140. package/lib/commonjs/mol-geo/geometry/text/text.js +3 -3
  141. package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +4 -4
  142. package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +3 -3
  143. package/lib/commonjs/mol-geo/primitive/circle.js +1 -1
  144. package/lib/commonjs/mol-geo/primitive/cylinder.js +1 -1
  145. package/lib/commonjs/mol-geo/primitive/polyhedron.js +1 -1
  146. package/lib/commonjs/mol-geo/primitive/prism.js +1 -1
  147. package/lib/commonjs/mol-geo/primitive/star.js +1 -1
  148. package/lib/commonjs/mol-geo/primitive/torus.js +1 -1
  149. package/lib/commonjs/mol-geo/util/marching-cubes/algorithm.js +9 -9
  150. package/lib/commonjs/mol-gl/compute/grid3d.js +5 -5
  151. package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +3 -3
  152. package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +3 -3
  153. package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +3 -3
  154. package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +3 -3
  155. package/lib/commonjs/mol-gl/compute/util.js +3 -3
  156. package/lib/commonjs/mol-gl/renderable/cylinders.js +3 -3
  157. package/lib/commonjs/mol-gl/renderable/direct-volume.js +3 -3
  158. package/lib/commonjs/mol-gl/renderable/image.js +3 -3
  159. package/lib/commonjs/mol-gl/renderable/lines.js +3 -3
  160. package/lib/commonjs/mol-gl/renderable/mesh.js +3 -3
  161. package/lib/commonjs/mol-gl/renderable/points.js +3 -3
  162. package/lib/commonjs/mol-gl/renderable/schema.js +1 -1
  163. package/lib/commonjs/mol-gl/renderable/spheres.js +3 -3
  164. package/lib/commonjs/mol-gl/renderable/text.js +3 -3
  165. package/lib/commonjs/mol-gl/renderable/texture-mesh.js +3 -3
  166. package/lib/commonjs/mol-gl/renderable/util.js +1 -1
  167. package/lib/commonjs/mol-gl/shader-code.js +2 -1
  168. package/lib/commonjs/mol-gl/webgl/buffer.js +4 -5
  169. package/lib/commonjs/mol-gl/webgl/context.js +3 -3
  170. package/lib/commonjs/mol-gl/webgl/render-item.js +1 -1
  171. package/lib/commonjs/mol-gl/webgl/resources.js +2 -2
  172. package/lib/commonjs/mol-io/common/binary-cif/classifier.js +7 -6
  173. package/lib/commonjs/mol-io/common/binary-cif/decoder.js +4 -3
  174. package/lib/commonjs/mol-io/common/binary-cif.js +3 -3
  175. package/lib/commonjs/mol-io/common/io-buffer.d.ts +206 -0
  176. package/lib/commonjs/mol-io/common/io-buffer.js +408 -0
  177. package/lib/commonjs/mol-io/common/netcdf/reader.d.ts +78 -0
  178. package/lib/commonjs/mol-io/common/netcdf/reader.js +459 -0
  179. package/lib/commonjs/mol-io/common/typed-array.js +2 -2
  180. package/lib/commonjs/mol-io/reader/ccp4/parser.js +8 -8
  181. package/lib/commonjs/mol-io/reader/cif/binary/parser.js +3 -3
  182. package/lib/commonjs/mol-io/reader/cif/data-model.js +1 -1
  183. package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.js +2 -2
  184. package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +1 -1
  185. package/lib/commonjs/mol-io/reader/cif/schema.js +2 -2
  186. package/lib/commonjs/mol-io/reader/cif/text/parser.js +7 -7
  187. package/lib/commonjs/mol-io/reader/cif.js +1 -1
  188. package/lib/commonjs/mol-io/reader/common/text/tokenizer.js +4 -4
  189. package/lib/commonjs/mol-io/reader/csv/data-model.js +1 -1
  190. package/lib/commonjs/mol-io/reader/csv/parser.js +7 -7
  191. package/lib/commonjs/mol-io/reader/cube/parser.js +2 -2
  192. package/lib/commonjs/mol-io/reader/dcd/parser.js +2 -2
  193. package/lib/commonjs/mol-io/reader/dsn6/parser.js +8 -8
  194. package/lib/commonjs/mol-io/reader/dx/parser.js +4 -4
  195. package/lib/commonjs/mol-io/reader/gro/parser.js +6 -6
  196. package/lib/commonjs/mol-io/reader/mol/parser.js +2 -2
  197. package/lib/commonjs/mol-io/reader/mol2/parser.js +8 -8
  198. package/lib/commonjs/mol-io/reader/nctraj/parser.d.ts +18 -0
  199. package/lib/commonjs/mol-io/reader/nctraj/parser.js +101 -0
  200. package/lib/commonjs/mol-io/reader/obj/parser.js +4 -4
  201. package/lib/commonjs/mol-io/reader/pdb/parser.js +2 -2
  202. package/lib/commonjs/mol-io/reader/ply/parser.js +4 -4
  203. package/lib/commonjs/mol-io/reader/prmtop/parser.d.ts +58 -0
  204. package/lib/commonjs/mol-io/reader/prmtop/parser.js +172 -0
  205. package/lib/commonjs/mol-io/reader/psf/parser.js +8 -8
  206. package/lib/commonjs/mol-io/reader/sdf/parser.js +2 -2
  207. package/lib/commonjs/mol-io/reader/top/parser.d.ts +37 -0
  208. package/lib/commonjs/mol-io/reader/top/parser.js +303 -0
  209. package/lib/commonjs/mol-io/reader/trr/parser.d.ts +22 -0
  210. package/lib/commonjs/mol-io/reader/trr/parser.js +146 -0
  211. package/lib/commonjs/mol-io/reader/xtc/parser.js +4 -4
  212. package/lib/commonjs/mol-io/reader/xyz/parser.js +2 -2
  213. package/lib/commonjs/mol-io/writer/cif/encoder.js +3 -2
  214. package/lib/commonjs/mol-io/writer/cif.js +1 -1
  215. package/lib/commonjs/mol-io/writer/ligand-encoder.js +1 -1
  216. package/lib/commonjs/mol-io/writer/mol/encoder.js +1 -1
  217. package/lib/commonjs/mol-io/writer/mol2/encoder.js +1 -1
  218. package/lib/commonjs/mol-math/geometry/boundary-helper.js +5 -5
  219. package/lib/commonjs/mol-math/geometry/gaussian-density/cpu.js +4 -4
  220. package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +1 -1
  221. package/lib/commonjs/mol-math/geometry/gaussian-density.js +4 -4
  222. package/lib/commonjs/mol-math/geometry/molecular-surface.js +8 -8
  223. package/lib/commonjs/mol-math/geometry/primitives/sphere3d.js +1 -1
  224. package/lib/commonjs/mol-math/geometry.js +8 -8
  225. package/lib/commonjs/mol-math/graph/inter-unit-graph.js +1 -1
  226. package/lib/commonjs/mol-math/graph.js +1 -1
  227. package/lib/commonjs/mol-math/linear-algebra.js +2 -2
  228. package/lib/commonjs/mol-model/sequence/alignment/alignment.js +1 -1
  229. package/lib/commonjs/mol-model/sequence/sequence.js +2 -1
  230. package/lib/commonjs/mol-model/sequence.js +1 -1
  231. package/lib/commonjs/mol-model/shape.js +1 -1
  232. package/lib/commonjs/mol-model/structure/coordinates.js +1 -1
  233. package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js +2 -2
  234. package/lib/commonjs/mol-model/structure/model/model.js +3 -3
  235. package/lib/commonjs/mol-model/structure/model/properties/atomic.js +3 -3
  236. package/lib/commonjs/mol-model/structure/model/properties/coarse.js +2 -2
  237. package/lib/commonjs/mol-model/structure/model/types/saccharides.d.ts +8 -0
  238. package/lib/commonjs/mol-model/structure/model/types/saccharides.js +11 -0
  239. package/lib/commonjs/mol-model/structure/model.js +3 -3
  240. package/lib/commonjs/mol-model/structure/query/queries/generators.js +2 -2
  241. package/lib/commonjs/mol-model/structure/query/queries/modifiers.js +2 -2
  242. package/lib/commonjs/mol-model/structure/query.js +6 -6
  243. package/lib/commonjs/mol-model/structure/structure/carbohydrates/compute.js +1 -1
  244. package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.d.ts +1 -1
  245. package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.js +6 -9
  246. package/lib/commonjs/mol-model/structure/structure/element/element.js +5 -5
  247. package/lib/commonjs/mol-model/structure/structure/element.js +1 -1
  248. package/lib/commonjs/mol-model/structure/structure/structure.js +5 -5
  249. package/lib/commonjs/mol-model/structure/structure/symmetry.js +10 -10
  250. package/lib/commonjs/mol-model/structure/structure/unit/bonds/data.js +2 -2
  251. package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js +3 -3
  252. package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -1
  253. package/lib/commonjs/mol-model/structure/structure/unit/bonds.js +3 -3
  254. package/lib/commonjs/mol-model/structure/structure/unit.js +4 -4
  255. package/lib/commonjs/mol-model/structure/structure/util/superposition.js +1 -1
  256. package/lib/commonjs/mol-model/structure/structure.js +2 -2
  257. package/lib/commonjs/mol-model/structure/topology.js +1 -1
  258. package/lib/commonjs/mol-model/structure.js +6 -6
  259. package/lib/commonjs/mol-model/volume.js +2 -2
  260. package/lib/commonjs/mol-model-formats/shape/ply.js +7 -7
  261. package/lib/commonjs/mol-model-formats/structure/basic/atomic.d.ts +1 -1
  262. package/lib/commonjs/mol-model-formats/structure/basic/atomic.js +2 -15
  263. package/lib/commonjs/mol-model-formats/structure/basic/coarse.js +3 -3
  264. package/lib/commonjs/mol-model-formats/structure/basic/entities.js +1 -1
  265. package/lib/commonjs/mol-model-formats/structure/basic/parser.d.ts +1 -1
  266. package/lib/commonjs/mol-model-formats/structure/basic/parser.js +10 -10
  267. package/lib/commonjs/mol-model-formats/structure/basic/schema.d.ts +2 -2
  268. package/lib/commonjs/mol-model-formats/structure/basic/schema.js +7 -2
  269. package/lib/commonjs/mol-model-formats/structure/basic/sort.js +2 -2
  270. package/lib/commonjs/mol-model-formats/structure/basic/util.d.ts +33 -2
  271. package/lib/commonjs/mol-model-formats/structure/basic/util.js +26 -2
  272. package/lib/commonjs/mol-model-formats/structure/cif-core.js +6 -6
  273. package/lib/commonjs/mol-model-formats/structure/common/component.js +5 -1
  274. package/lib/commonjs/mol-model-formats/structure/cube.js +5 -5
  275. package/lib/commonjs/mol-model-formats/structure/dcd.js +2 -2
  276. package/lib/commonjs/mol-model-formats/structure/gro.js +5 -3
  277. package/lib/commonjs/mol-model-formats/structure/mmcif.d.ts +1 -1
  278. package/lib/commonjs/mol-model-formats/structure/mmcif.js +4 -2
  279. package/lib/commonjs/mol-model-formats/structure/mol.js +5 -5
  280. package/lib/commonjs/mol-model-formats/structure/mol2.js +6 -6
  281. package/lib/commonjs/mol-model-formats/structure/nctraj.d.ts +9 -0
  282. package/lib/commonjs/mol-model-formats/structure/nctraj.js +60 -0
  283. package/lib/commonjs/mol-model-formats/structure/pdb/to-cif.js +2 -2
  284. package/lib/commonjs/mol-model-formats/structure/pdb.d.ts +1 -1
  285. package/lib/commonjs/mol-model-formats/structure/pdb.js +7 -5
  286. package/lib/commonjs/mol-model-formats/structure/prmtop.d.ts +16 -0
  287. package/lib/commonjs/mol-model-formats/structure/prmtop.js +147 -0
  288. package/lib/commonjs/mol-model-formats/structure/property/bonds/index-pair.js +1 -1
  289. package/lib/commonjs/mol-model-formats/structure/property/symmetry.js +11 -1
  290. package/lib/commonjs/mol-model-formats/structure/psf.js +5 -3
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  647. package/lib/mol-gl/webgl/buffer.js +2 -3
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  655. package/lib/mol-io/reader/nctraj/parser.d.ts +18 -0
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  657. package/lib/mol-io/reader/prmtop/parser.d.ts +58 -0
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  663. package/lib/mol-io/writer/cif/encoder.js +2 -1
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  675. package/lib/mol-model-formats/structure/basic/util.d.ts +33 -2
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  679. package/lib/mol-model-formats/structure/cube.js +3 -3
  680. package/lib/mol-model-formats/structure/gro.js +3 -1
  681. package/lib/mol-model-formats/structure/mmcif.d.ts +1 -1
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  683. package/lib/mol-model-formats/structure/mol.js +3 -3
  684. package/lib/mol-model-formats/structure/mol2.js +4 -4
  685. package/lib/mol-model-formats/structure/nctraj.d.ts +9 -0
  686. package/lib/mol-model-formats/structure/nctraj.js +56 -0
  687. package/lib/mol-model-formats/structure/pdb.d.ts +1 -1
  688. package/lib/mol-model-formats/structure/pdb.js +5 -3
  689. package/lib/mol-model-formats/structure/prmtop.d.ts +16 -0
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  691. package/lib/mol-model-formats/structure/property/symmetry.js +11 -1
  692. package/lib/mol-model-formats/structure/psf.js +3 -1
  693. package/lib/mol-model-formats/structure/top.d.ts +16 -0
  694. package/lib/mol-model-formats/structure/top.js +186 -0
  695. package/lib/mol-model-formats/structure/trr.d.ts +9 -0
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  734. package/lib/mol-plugin-ui/custom/volume.js +4 -4
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  767. package/lib/mol-util/file-info.d.ts +1 -3
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  772. package/lib/mol-util/zip/zip.d.ts +7 -1
  773. package/lib/mol-util/zip/zip.js +5 -1
  774. package/lib/servers/model/config.d.ts +2 -2
  775. package/package.json +16 -16
  776. package/lib/commonjs/mol-plugin-state/formats/structure.js +0 -64
  777. package/lib/mol-plugin-state/formats/structure.js +0 -61
@@ -18,9 +18,9 @@ var compute_1 = require("./gpu/compute");
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  // setDebugMode(true);
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  function createSphericalCollocationGrid(params, orbital, webgl) {
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  var _this = this;
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- return mol_task_1.Task.create('Spherical Collocation Grid', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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+ return mol_task_1.Task.create('Spherical Collocation Grid', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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  var cubeGrid, matrix, grid, isovalues;
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- return (0, tslib_1.__generator)(this, function (_a) {
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+ return tslib_1.__generator(this, function (_a) {
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  switch (_a.label) {
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  case 0:
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  cubeGrid = (0, data_model_1.initCubeGrid)(params);
@@ -20,7 +20,7 @@ var representation_1 = require("../../mol-plugin-state/transforms/representation
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  var data_model_1 = require("./data-model");
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  var density_1 = require("./density");
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  var BasisAndOrbitals = /** @class */ (function (_super) {
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- (0, tslib_1.__extends)(BasisAndOrbitals, _super);
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+ tslib_1.__extends(BasisAndOrbitals, _super);
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  function BasisAndOrbitals() {
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  return _super !== null && _super.apply(this, arguments) || this;
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  }
@@ -97,18 +97,18 @@ exports.CreateOrbitalVolume = objects_1.PluginStateTransform.BuiltIn({
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  to: objects_1.PluginStateObject.Volume.Data,
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  params: function (a) {
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  if (!a) {
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- return (0, tslib_1.__assign)({ index: param_definition_1.ParamDefinition.Numeric(0) }, CreateOrbitalVolumeParamBase);
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+ return tslib_1.__assign({ index: param_definition_1.ParamDefinition.Numeric(0) }, CreateOrbitalVolumeParamBase);
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  }
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- return (0, tslib_1.__assign)({ index: param_definition_1.ParamDefinition.Select(0, a.data.orbitals.map(function (o, i) { return [i, "[".concat(i + 1, "] ").concat(o.energy.toFixed(4))]; })) }, CreateOrbitalVolumeParamBase);
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+ return tslib_1.__assign({ index: param_definition_1.ParamDefinition.Select(0, a.data.orbitals.map(function (o, i) { return [i, "[".concat(i + 1, "] ").concat(o.energy.toFixed(4))]; })) }, CreateOrbitalVolumeParamBase);
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  }
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  })({
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  apply: function (_a, plugin) {
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  var _this = this;
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  var a = _a.a, params = _a.params;
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- return mol_task_1.Task.create('Orbital Volume', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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+ return mol_task_1.Task.create('Orbital Volume', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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  var data, volume;
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  var _a, _b, _c, _d, _e;
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- return (0, tslib_1.__generator)(this, function (_f) {
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+ return tslib_1.__generator(this, function (_f) {
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  switch (_f.label) {
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  case 0: return [4 /*yield*/, (0, orbitals_1.createSphericalCollocationGrid)({
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  basis: a.data.basis,
@@ -144,10 +144,10 @@ exports.CreateOrbitalDensityVolume = objects_1.PluginStateTransform.BuiltIn({
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  apply: function (_a, plugin) {
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  var _this = this;
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  var a = _a.a, params = _a.params;
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- return mol_task_1.Task.create('Orbital Volume', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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+ return mol_task_1.Task.create('Orbital Volume', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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  var data, volume;
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  var _a, _b, _c, _d, _e;
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- return (0, tslib_1.__generator)(this, function (_f) {
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+ return tslib_1.__generator(this, function (_f) {
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  switch (_f.label) {
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  case 0: return [4 /*yield*/, (0, density_1.createSphericalCollocationDensityGrid)({
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  basis: a.data.basis,
@@ -194,10 +194,10 @@ exports.CreateOrbitalRepresentation3D = objects_1.PluginStateTransform.BuiltIn({
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  apply: function (_a, plugin) {
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  var _this = this;
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  var a = _a.a, srcParams = _a.params;
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- return mol_task_1.Task.create('Orbitals Representation 3D', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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+ return mol_task_1.Task.create('Orbitals Representation 3D', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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  var params, propertyCtx, provider, props, repr;
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  var _a;
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- return (0, tslib_1.__generator)(this, function (_b) {
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+ return tslib_1.__generator(this, function (_b) {
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  switch (_b.label) {
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  case 0:
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  params = volumeParams(plugin, a, srcParams);
@@ -210,7 +210,7 @@ exports.CreateOrbitalRepresentation3D = objects_1.PluginStateTransform.BuiltIn({
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  _b.label = 2;
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  case 2:
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  props = params.type.params || {};
213
- repr = provider.factory((0, tslib_1.__assign)({ webgl: (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.webgl }, plugin.representation.volume.themes), provider.getParams);
213
+ repr = provider.factory(tslib_1.__assign({ webgl: (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.webgl }, plugin.representation.volume.themes), provider.getParams);
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  repr.setTheme(theme_1.Theme.create(plugin.representation.volume.themes, { volume: a.data }, params));
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  return [4 /*yield*/, repr.createOrUpdate(props, a.data).runInContext(ctx)];
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  case 3:
@@ -224,13 +224,13 @@ exports.CreateOrbitalRepresentation3D = objects_1.PluginStateTransform.BuiltIn({
224
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  update: function (_a, plugin) {
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  var _this = this;
226
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  var a = _a.a, b = _a.b, srcParams = _a.newParams;
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- return mol_task_1.Task.create('Orbitals Representation 3D', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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+ return mol_task_1.Task.create('Orbitals Representation 3D', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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  var newParams, props;
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- return (0, tslib_1.__generator)(this, function (_a) {
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+ return tslib_1.__generator(this, function (_a) {
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  switch (_a.label) {
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  case 0:
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  newParams = volumeParams(plugin, a, srcParams);
233
- props = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, b.data.repr.props), newParams.type.params);
233
+ props = tslib_1.__assign(tslib_1.__assign({}, b.data.repr.props), newParams.type.params);
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  b.data.repr.setTheme(theme_1.Theme.create(plugin.representation.volume.themes, { volume: a.data }, newParams));
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  return [4 /*yield*/, b.data.repr.createOrUpdate(props, a.data).runInContext(ctx)];
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  case 1:
@@ -48,8 +48,8 @@ var TMDET_DEFINITION = new Set(['LEU', 'ILE', 'VAL', 'PHE', 'MET', 'GLY', 'TRP',
48
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  */
49
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  function computeANVIL(structure, props) {
50
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  var _this = this;
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- return mol_task_1.Task.create('Compute Membrane Orientation', function (runtime) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
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- return (0, tslib_1.__generator)(this, function (_a) {
51
+ return mol_task_1.Task.create('Compute Membrane Orientation', function (runtime) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
52
+ return tslib_1.__generator(this, function (_a) {
53
53
  switch (_a.label) {
54
54
  case 0: return [4 /*yield*/, calculate(runtime, structure, props)];
55
55
  case 1: return [2 /*return*/, _a.sent()];
@@ -74,12 +74,12 @@ var v3sub = linear_algebra_1.Vec3.sub;
74
74
  var v3zero = linear_algebra_1.Vec3.zero;
75
75
  var centroidHelper = new centroid_helper_1.CentroidHelper();
76
76
  function initialize(structure, props, accessibleSurfaceArea) {
77
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
77
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
78
78
  function isPartOfEntity(l) {
79
79
  return !structure_1.Unit.isAtomic(l.unit) ? notAtomic() : l.unit.model.atomicHierarchy.residues.label_seq_id.valueKind(l.unit.residueIndex[l.element]) === 0;
80
80
  }
81
81
  var l, _a, label_atom_id, label_comp_id, x, y, z, asaCutoff, offsets, exposed, hydrophobic, definition, vec, i, il, unit, elements, j, jl, eI, centroid, k, kl, extent;
82
- return (0, tslib_1.__generator)(this, function (_b) {
82
+ return tslib_1.__generator(this, function (_b) {
83
83
  l = structure_1.StructureElement.Location.create(structure);
84
84
  _a = structure_1.StructureProperties.atom, label_atom_id = _a.label_atom_id, label_comp_id = _a.label_comp_id, x = _a.x, y = _a.y, z = _a.z;
85
85
  asaCutoff = props.asaCutoff / 100;
@@ -128,17 +128,17 @@ function initialize(structure, props, accessibleSurfaceArea) {
128
128
  centroidHelper.radiusStep(vec);
129
129
  }
130
130
  extent = 1.2 * Math.sqrt(centroidHelper.radiusSq);
131
- return [2 /*return*/, (0, tslib_1.__assign)((0, tslib_1.__assign)({}, props), { structure: structure, offsets: offsets, exposed: exposed, hydrophobic: hydrophobic, centroid: centroid, extent: extent, large: offsets.length > LARGE_CA_THRESHOLD })];
131
+ return [2 /*return*/, tslib_1.__assign(tslib_1.__assign({}, props), { structure: structure, offsets: offsets, exposed: exposed, hydrophobic: hydrophobic, centroid: centroid, extent: extent, large: offsets.length > LARGE_CA_THRESHOLD })];
132
132
  });
133
133
  });
134
134
  }
135
135
  function calculate(runtime, structure, params) {
136
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
136
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
137
137
  var asaProps, accessibleSurfaceArea, ctx, initialHphobHphil, initialMembrane, refinedMembrane, membrane, normalVector, center, extent;
138
- return (0, tslib_1.__generator)(this, function (_a) {
138
+ return tslib_1.__generator(this, function (_a) {
139
139
  switch (_a.label) {
140
140
  case 0:
141
- asaProps = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, param_definition_1.ParamDefinition.getDefaultValues(accessible_surface_area_1.AccessibleSurfaceAreaParams)), { probeSize: 4.0, traceOnly: true, numberOfSpherePoints: 184 });
141
+ asaProps = tslib_1.__assign(tslib_1.__assign({}, param_definition_1.ParamDefinition.getDefaultValues(accessible_surface_area_1.AccessibleSurfaceAreaParams)), { probeSize: 4.0, traceOnly: true, numberOfSpherePoints: 184 });
142
142
  return [4 /*yield*/, shrake_rupley_1.AccessibleSurfaceArea.compute(structure, asaProps).runInContext(runtime)];
143
143
  case 1:
144
144
  accessibleSurfaceArea = _a.sent();
@@ -203,9 +203,9 @@ var MembraneCandidate;
203
203
  MembraneCandidate.scored = scored;
204
204
  })(MembraneCandidate || (MembraneCandidate = {}));
205
205
  function findMembrane(runtime, message, ctx, spherePoints, initialStats) {
206
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
206
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
207
207
  var centroid, stepSize, minThickness, maxThickness, large, membrane, qmax, diam, n, nl, spherePoint, diamNorm, sliceStats, qvartemp, i, il, c1, c2, stats, jmax, width, widthl, i, il, hphob, hphil, j, ij, stats, qvaltest;
208
- return (0, tslib_1.__generator)(this, function (_a) {
208
+ return tslib_1.__generator(this, function (_a) {
209
209
  switch (_a.label) {
210
210
  case 0:
211
211
  centroid = ctx.centroid, stepSize = ctx.stepSize, minThickness = ctx.minThickness, maxThickness = ctx.maxThickness, large = ctx.large;
@@ -274,9 +274,9 @@ function findMembrane(runtime, message, ctx, spherePoints, initialStats) {
274
274
  }
275
275
  /** Adjust membrane thickness by maximizing the number of membrane segments. */
276
276
  function adjustThickness(runtime, message, ctx, membrane, initialHphobHphil) {
277
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
277
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
278
278
  var minThickness, large, step, maxThickness, maxNos, optimalThickness, n, nl, p, temp, nos;
279
- return (0, tslib_1.__generator)(this, function (_a) {
279
+ return tslib_1.__generator(this, function (_a) {
280
280
  switch (_a.label) {
281
281
  case 0:
282
282
  minThickness = ctx.minThickness, large = ctx.large;
@@ -296,7 +296,7 @@ function adjustThickness(runtime, message, ctx, membrane, initialHphobHphil) {
296
296
  _a.sent();
297
297
  _a.label = 3;
298
298
  case 3:
299
- p = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, ctx), { maxThickness: maxThickness, stepSize: step });
299
+ p = tslib_1.__assign(tslib_1.__assign({}, ctx), { maxThickness: maxThickness, stepSize: step });
300
300
  return [4 /*yield*/, findMembrane(runtime, void 0, p, [membrane.spherePoint], initialHphobHphil)];
301
301
  case 4:
302
302
  temp = _a.sent();
@@ -29,7 +29,7 @@ exports.ANVILMembraneOrientation = behavior_1.PluginBehavior.create({
29
29
  description: 'Data calculated with ANVIL algorithm.'
30
30
  },
31
31
  ctor: /** @class */ (function (_super) {
32
- (0, tslib_1.__extends)(class_1, _super);
32
+ tslib_1.__extends(class_1, _super);
33
33
  function class_1() {
34
34
  var _this = _super !== null && _super.apply(this, arguments) || this;
35
35
  _this.provider = prop_1.MembraneOrientationProvider;
@@ -98,7 +98,7 @@ var MembraneOrientation3D = objects_1.PluginStateTransform.BuiltIn({
98
98
  from: objects_1.PluginStateObject.Molecule.Structure,
99
99
  to: objects_1.PluginStateObject.Shape.Representation3D,
100
100
  params: function (a) {
101
- return (0, tslib_1.__assign)({}, representation_1.MembraneOrientationParams);
101
+ return tslib_1.__assign({}, representation_1.MembraneOrientationParams);
102
102
  }
103
103
  })({
104
104
  canAutoUpdate: function (_a) {
@@ -108,15 +108,15 @@ var MembraneOrientation3D = objects_1.PluginStateTransform.BuiltIn({
108
108
  apply: function (_a, plugin) {
109
109
  var _this = this;
110
110
  var a = _a.a, params = _a.params;
111
- return mol_task_1.Task.create('Membrane Orientation', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
111
+ return mol_task_1.Task.create('Membrane Orientation', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
112
112
  var repr;
113
113
  var _a;
114
- return (0, tslib_1.__generator)(this, function (_b) {
114
+ return tslib_1.__generator(this, function (_b) {
115
115
  switch (_b.label) {
116
116
  case 0: return [4 /*yield*/, prop_1.MembraneOrientationProvider.attach({ runtime: ctx, assetManager: plugin.managers.asset }, a.data)];
117
117
  case 1:
118
118
  _b.sent();
119
- repr = (0, representation_1.MembraneOrientationRepresentation)((0, tslib_1.__assign)({ webgl: (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.webgl }, plugin.representation.structure.themes), function () { return representation_1.MembraneOrientationParams; });
119
+ repr = (0, representation_1.MembraneOrientationRepresentation)(tslib_1.__assign({ webgl: (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.webgl }, plugin.representation.structure.themes), function () { return representation_1.MembraneOrientationParams; });
120
120
  return [4 /*yield*/, repr.createOrUpdate(params, a.data).runInContext(ctx)];
121
121
  case 2:
122
122
  _b.sent();
@@ -128,14 +128,14 @@ var MembraneOrientation3D = objects_1.PluginStateTransform.BuiltIn({
128
128
  update: function (_a, plugin) {
129
129
  var _this = this;
130
130
  var a = _a.a, b = _a.b, newParams = _a.newParams;
131
- return mol_task_1.Task.create('Membrane Orientation', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
131
+ return mol_task_1.Task.create('Membrane Orientation', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
132
132
  var props;
133
- return (0, tslib_1.__generator)(this, function (_a) {
133
+ return tslib_1.__generator(this, function (_a) {
134
134
  switch (_a.label) {
135
135
  case 0: return [4 /*yield*/, prop_1.MembraneOrientationProvider.attach({ runtime: ctx, assetManager: plugin.managers.asset }, a.data)];
136
136
  case 1:
137
137
  _a.sent();
138
- props = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, b.data.repr.props), newParams);
138
+ props = tslib_1.__assign(tslib_1.__assign({}, b.data.repr.props), newParams);
139
139
  return [4 /*yield*/, b.data.repr.createOrUpdate(props, a.data).runInContext(ctx)];
140
140
  case 2:
141
141
  _a.sent();
@@ -162,10 +162,10 @@ exports.MembraneOrientationPreset = (0, representation_preset_1.StructureReprese
162
162
  params: function () { return representation_preset_1.StructureRepresentationPresetProvider.CommonParams; },
163
163
  apply: function (ref, params, plugin) {
164
164
  var _a;
165
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
165
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
166
166
  var structureCell, structure, membraneOrientation, colorTheme, preset;
167
167
  var _this = this;
168
- return (0, tslib_1.__generator)(this, function (_b) {
168
+ return tslib_1.__generator(this, function (_b) {
169
169
  switch (_b.label) {
170
170
  case 0:
171
171
  structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
@@ -173,8 +173,8 @@ exports.MembraneOrientationPreset = (0, representation_preset_1.StructureReprese
173
173
  if (!structureCell || !structure)
174
174
  return [2 /*return*/, {}];
175
175
  if (!!prop_1.MembraneOrientationProvider.get(structure).value) return [3 /*break*/, 2];
176
- return [4 /*yield*/, plugin.runTask(mol_task_1.Task.create('Membrane Orientation', function (runtime) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
177
- return (0, tslib_1.__generator)(this, function (_a) {
176
+ return [4 /*yield*/, plugin.runTask(mol_task_1.Task.create('Membrane Orientation', function (runtime) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
177
+ return tslib_1.__generator(this, function (_a) {
178
178
  switch (_a.label) {
179
179
  case 0: return [4 /*yield*/, prop_1.MembraneOrientationProvider.attach({ runtime: runtime, assetManager: plugin.managers.asset }, structure)];
180
180
  case 1:
@@ -190,10 +190,10 @@ exports.MembraneOrientationPreset = (0, representation_preset_1.StructureReprese
190
190
  case 3:
191
191
  membraneOrientation = _b.sent();
192
192
  colorTheme = hydrophobicity_1.HydrophobicityColorThemeProvider.name;
193
- return [4 /*yield*/, representation_preset_1.PresetStructureRepresentations.auto.apply(ref, (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params), { theme: { globalName: colorTheme, focus: { name: colorTheme } } }), plugin)];
193
+ return [4 /*yield*/, representation_preset_1.PresetStructureRepresentations.auto.apply(ref, tslib_1.__assign(tslib_1.__assign({}, params), { theme: { globalName: colorTheme, focus: { name: colorTheme } } }), plugin)];
194
194
  case 4:
195
195
  preset = _b.sent();
196
- return [2 /*return*/, { components: preset.components, representations: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, preset.representations), { membraneOrientation: membraneOrientation }) }];
196
+ return [2 /*return*/, { components: preset.components, representations: tslib_1.__assign(tslib_1.__assign({}, preset.representations), { membraneOrientation: membraneOrientation }) }];
197
197
  }
198
198
  });
199
199
  });
@@ -17,7 +17,7 @@ var linear_algebra_1 = require("../../mol-math/linear-algebra");
17
17
  var base_1 = require("../../mol-script/runtime/query/base");
18
18
  var symbol_1 = require("../../mol-script/language/symbol");
19
19
  var type_1 = require("../../mol-script/language/type");
20
- exports.MembraneOrientationParams = (0, tslib_1.__assign)({}, algorithm_1.ANVILParams);
20
+ exports.MembraneOrientationParams = tslib_1.__assign({}, algorithm_1.ANVILParams);
21
21
  var MembraneOrientation;
22
22
  (function (MembraneOrientation) {
23
23
  var Tag;
@@ -52,13 +52,13 @@ exports.MembraneOrientationProvider = custom_structure_property_1.CustomStructur
52
52
  defaultParams: exports.MembraneOrientationParams,
53
53
  getParams: function (data) { return exports.MembraneOrientationParams; },
54
54
  isApplicable: function (data) { return true; },
55
- obtain: function (ctx, data, props) { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
55
+ obtain: function (ctx, data, props) { return tslib_1.__awaiter(void 0, void 0, void 0, function () {
56
56
  var p;
57
57
  var _a;
58
- return (0, tslib_1.__generator)(this, function (_b) {
58
+ return tslib_1.__generator(this, function (_b) {
59
59
  switch (_b.label) {
60
60
  case 0:
61
- p = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, param_definition_1.ParamDefinition.getDefaultValues(exports.MembraneOrientationParams)), props);
61
+ p = tslib_1.__assign(tslib_1.__assign({}, param_definition_1.ParamDefinition.getDefaultValues(exports.MembraneOrientationParams)), props);
62
62
  _a = {};
63
63
  return [4 /*yield*/, computeAnvil(ctx, data, p)];
64
64
  case 1: return [2 /*return*/, (_a.value = _b.sent(), _a)];
@@ -67,12 +67,12 @@ exports.MembraneOrientationProvider = custom_structure_property_1.CustomStructur
67
67
  }); }
68
68
  });
69
69
  function computeAnvil(ctx, data, props) {
70
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
70
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
71
71
  var p;
72
- return (0, tslib_1.__generator)(this, function (_a) {
72
+ return tslib_1.__generator(this, function (_a) {
73
73
  switch (_a.label) {
74
74
  case 0:
75
- p = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, param_definition_1.ParamDefinition.getDefaultValues(algorithm_1.ANVILParams)), props);
75
+ p = tslib_1.__assign(tslib_1.__assign({}, param_definition_1.ParamDefinition.getDefaultValues(algorithm_1.ANVILParams)), props);
76
76
  return [4 /*yield*/, (0, algorithm_1.computeANVIL)(data, p).runInContext(ctx.runtime)];
77
77
  case 1: return [2 /*return*/, _a.sent()];
78
78
  }
@@ -29,13 +29,13 @@ var SharedParams = {
29
29
  color: param_definition_1.ParamDefinition.Color(names_1.ColorNames.lightgrey),
30
30
  radiusFactor: param_definition_1.ParamDefinition.Numeric(1.2, { min: 0.1, max: 3.0, step: 0.01 }, { description: 'Scale the radius of the membrane layer' })
31
31
  };
32
- var BilayerPlanesParams = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, mesh_1.Mesh.Params), SharedParams), { sectorOpacity: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0, max: 1, step: 0.01 }) });
33
- var BilayerRimsParams = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, lines_1.Lines.Params), SharedParams), { lineSizeAttenuation: param_definition_1.ParamDefinition.Boolean(false), linesSize: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0.01, max: 50, step: 0.01 }), dashedLines: param_definition_1.ParamDefinition.Boolean(false) });
32
+ var BilayerPlanesParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, mesh_1.Mesh.Params), SharedParams), { sectorOpacity: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0, max: 1, step: 0.01 }) });
33
+ var BilayerRimsParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, lines_1.Lines.Params), SharedParams), { lineSizeAttenuation: param_definition_1.ParamDefinition.Boolean(false), linesSize: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0.01, max: 50, step: 0.01 }), dashedLines: param_definition_1.ParamDefinition.Boolean(false) });
34
34
  var MembraneOrientationVisuals = {
35
- 'bilayer-planes': function (ctx, getParams) { return (0, representation_3.ShapeRepresentation)(getBilayerPlanes, mesh_1.Mesh.Utils, { modifyState: function (s) { return ((0, tslib_1.__assign)((0, tslib_1.__assign)({}, s), { markerActions: marker_action_1.MarkerActions.Highlighting })); }, modifyProps: function (p) { return ((0, tslib_1.__assign)((0, tslib_1.__assign)({}, p), { alpha: p.sectorOpacity, ignoreLight: true, doubleSided: false })); } }); },
36
- 'bilayer-rims': function (ctx, getParams) { return (0, representation_3.ShapeRepresentation)(getBilayerRims, lines_1.Lines.Utils, { modifyState: function (s) { return ((0, tslib_1.__assign)((0, tslib_1.__assign)({}, s), { markerActions: marker_action_1.MarkerActions.Highlighting })); } }); }
35
+ 'bilayer-planes': function (ctx, getParams) { return (0, representation_3.ShapeRepresentation)(getBilayerPlanes, mesh_1.Mesh.Utils, { modifyState: function (s) { return (tslib_1.__assign(tslib_1.__assign({}, s), { markerActions: marker_action_1.MarkerActions.Highlighting })); }, modifyProps: function (p) { return (tslib_1.__assign(tslib_1.__assign({}, p), { alpha: p.sectorOpacity, ignoreLight: true, doubleSided: false })); } }); },
36
+ 'bilayer-rims': function (ctx, getParams) { return (0, representation_3.ShapeRepresentation)(getBilayerRims, lines_1.Lines.Utils, { modifyState: function (s) { return (tslib_1.__assign(tslib_1.__assign({}, s), { markerActions: marker_action_1.MarkerActions.Highlighting })); } }); }
37
37
  };
38
- exports.MembraneOrientationParams = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, BilayerPlanesParams), BilayerRimsParams), { visuals: param_definition_1.ParamDefinition.MultiSelect(['bilayer-planes', 'bilayer-rims'], param_definition_1.ParamDefinition.objectToOptions(MembraneOrientationVisuals)) });
38
+ exports.MembraneOrientationParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, BilayerPlanesParams), BilayerRimsParams), { visuals: param_definition_1.ParamDefinition.MultiSelect(['bilayer-planes', 'bilayer-rims'], param_definition_1.ParamDefinition.objectToOptions(MembraneOrientationVisuals)) });
39
39
  function getMembraneOrientationParams(ctx, structure) {
40
40
  return param_definition_1.ParamDefinition.clone(exports.MembraneOrientationParams);
41
41
  }
@@ -19,7 +19,7 @@ exports.CellPack = behavior_1.PluginBehavior.create({
19
19
  description: 'CellPack Model Loading and Viewing.'
20
20
  },
21
21
  ctor: /** @class */ (function (_super) {
22
- (0, tslib_1.__extends)(class_1, _super);
22
+ tslib_1.__extends(class_1, _super);
23
23
  function class_1() {
24
24
  return _super !== null && _super.apply(this, arguments) || this;
25
25
  }
@@ -32,6 +32,7 @@ var color_1 = require("../../mol-util/color");
32
32
  var object_1 = require("../../mol-util/object");
33
33
  var data_source_1 = require("../../mol-util/data-source");
34
34
  var names_1 = require("../../mol-util/color/names");
35
+ var schema_1 = require("../../mol-model-formats/structure/basic/schema");
35
36
  function getCellPackModelUrl(fileName, baseUrl) {
36
37
  return "".concat(baseUrl, "/results/").concat(fileName);
37
38
  }
@@ -44,9 +45,9 @@ var TrajectoryCache = /** @class */ (function () {
44
45
  return TrajectoryCache;
45
46
  }());
46
47
  function getModel(plugin, id, ingredient, baseUrl, trajCache, location, file) {
47
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
48
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
48
49
  var assetManager, modelIndex, surface, trajectory, assets, text, cif, binary, cif, text, pdb, data, e_1, _a, mmcif, asset, _b, mmcif, asset, data, model;
49
- return (0, tslib_1.__generator)(this, function (_c) {
50
+ return tslib_1.__generator(this, function (_c) {
50
51
  switch (_c.label) {
51
52
  case 0:
52
53
  assetManager = plugin.managers.asset;
@@ -159,9 +160,9 @@ function getModel(plugin, id, ingredient, baseUrl, trajCache, location, file) {
159
160
  }
160
161
  function getStructure(plugin, model, source, props) {
161
162
  if (props === void 0) { props = {}; }
162
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
163
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
163
164
  var structure, assembly, query, sel, asymIds, compiled, result;
164
- return (0, tslib_1.__generator)(this, function (_a) {
165
+ return tslib_1.__generator(this, function (_a) {
165
166
  switch (_a.label) {
166
167
  case 0:
167
168
  structure = structure_1.Structure.ofModel(model);
@@ -353,20 +354,21 @@ function getCifCurve(name, transforms, model) {
353
354
  };
354
355
  }
355
356
  function getCurve(plugin, name, ingredient, transforms, model) {
356
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
357
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
357
358
  var cif, curveModelTask, curveModel;
358
359
  var _this = this;
359
- return (0, tslib_1.__generator)(this, function (_a) {
360
+ return tslib_1.__generator(this, function (_a) {
360
361
  switch (_a.label) {
361
362
  case 0:
362
363
  cif = getCifCurve(name, transforms, model);
363
- curveModelTask = mol_task_1.Task.create('Curve Model', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
364
- var format, models;
365
- return (0, tslib_1.__generator)(this, function (_a) {
364
+ curveModelTask = mol_task_1.Task.create('Curve Model', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
365
+ var format, basic, models;
366
+ return tslib_1.__generator(this, function (_a) {
366
367
  switch (_a.label) {
367
368
  case 0:
368
369
  format = mmcif_1.MmcifFormat.fromFrame(cif);
369
- return [4 /*yield*/, (0, parser_1.createModels)(format.data.db, format, ctx)];
370
+ basic = (0, schema_1.createBasic)(format.data.db, true);
371
+ return [4 /*yield*/, (0, parser_1.createModels)(basic, format, ctx)];
370
372
  case 1:
371
373
  models = _a.sent();
372
374
  return [2 /*return*/, models.representative];
@@ -383,9 +385,9 @@ function getCurve(plugin, name, ingredient, transforms, model) {
383
385
  });
384
386
  }
385
387
  function getIngredientStructure(plugin, ingredient, baseUrl, ingredientFiles, trajCache, location) {
386
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
388
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
387
389
  var name, source, results, nbCurve, file, _a, model, assets, structure, bu, legacy, pcp, structureMean, m1, o, m, p, q, m;
388
- return (0, tslib_1.__generator)(this, function (_b) {
390
+ return tslib_1.__generator(this, function (_b) {
389
391
  switch (_b.label) {
390
392
  case 0:
391
393
  name = ingredient.name, source = ingredient.source, results = ingredient.results, nbCurve = ingredient.nbCurve;
@@ -469,9 +471,9 @@ function getIngredientStructure(plugin, ingredient, baseUrl, ingredientFiles, tr
469
471
  }
470
472
  function createStructureFromCellPack(plugin, packing, baseUrl, ingredientFiles) {
471
473
  var _this = this;
472
- return mol_task_1.Task.create('Create Packing Structure', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
474
+ return mol_task_1.Task.create('Create Packing Structure', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
473
475
  var ingredients, location, name, assets, trajCache, structures, colors, _a, _b, _i, iName, ingredientStructure, c, units, offsetInvariantId, offsetChainGroupId, _c, structures_1, s, maxInvariantId, maxChainGroupId, _d, _e, u, invariantId, chainGroupId, structure, i, il;
474
- return (0, tslib_1.__generator)(this, function (_f) {
476
+ return tslib_1.__generator(this, function (_f) {
475
477
  switch (_f.label) {
476
478
  case 0:
477
479
  ingredients = packing.ingredients, location = packing.location, name = packing.name;
@@ -565,9 +567,9 @@ function createStructureFromCellPack(plugin, packing, baseUrl, ingredientFiles)
565
567
  }
566
568
  exports.createStructureFromCellPack = createStructureFromCellPack;
567
569
  function handleHivRna(plugin, packings, baseUrl) {
568
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
570
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
569
571
  var i, il, url, json, points, curve0, j, jl;
570
- return (0, tslib_1.__generator)(this, function (_a) {
572
+ return tslib_1.__generator(this, function (_a) {
571
573
  switch (_a.label) {
572
574
  case 0:
573
575
  i = 0, il = packings.length;
@@ -601,9 +603,9 @@ function handleHivRna(plugin, packings, baseUrl) {
601
603
  });
602
604
  }
603
605
  function loadMembrane(plugin, name, state, params) {
604
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
606
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
605
607
  var file, fileName, _i, _a, f, cifileName, _b, _c, f, legacy_membrane, geometry_membrane, b, url, url, url, url, props, membrane, membraneParams, membrane, membraneParams;
606
- return (0, tslib_1.__generator)(this, function (_d) {
608
+ return tslib_1.__generator(this, function (_d) {
607
609
  switch (_d.label) {
608
610
  case 0:
609
611
  file = undefined;
@@ -709,9 +711,9 @@ function loadMembrane(plugin, name, state, params) {
709
711
  });
710
712
  }
711
713
  function handleMembraneSpheres(state, primitives) {
712
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
714
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
713
715
  var nSpheres, j;
714
- return (0, tslib_1.__generator)(this, function (_a) {
716
+ return tslib_1.__generator(this, function (_a) {
715
717
  switch (_a.label) {
716
718
  case 0:
717
719
  nSpheres = primitives.positions.length / 3;
@@ -738,9 +740,9 @@ function handleMembraneSpheres(state, primitives) {
738
740
  });
739
741
  }
740
742
  function loadPackings(plugin, runtime, state, params) {
741
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
743
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
742
744
  var ingredientFiles, cellPackJson, resultsFile, url, file, modelFile, data, cellPackBuilder, cellPackObject, packings, i, il, p, packing, packingParams;
743
- return (0, tslib_1.__generator)(this, function (_a) {
745
+ return tslib_1.__generator(this, function (_a) {
744
746
  switch (_a.label) {
745
747
  case 0:
746
748
  ingredientFiles = params.ingredients || [];
@@ -889,8 +891,8 @@ exports.LoadCellPackModel = mol_state_1.StateAction.build({
889
891
  from: objects_1.PluginStateObject.Root
890
892
  })(function (_a, ctx) {
891
893
  var state = _a.state, params = _a.params;
892
- return mol_task_1.Task.create('CellPack Loader', function (taskCtx) { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
893
- return (0, tslib_1.__generator)(this, function (_a) {
894
+ return mol_task_1.Task.create('CellPack Loader', function (taskCtx) { return tslib_1.__awaiter(void 0, void 0, void 0, function () {
895
+ return tslib_1.__generator(this, function (_a) {
894
896
  switch (_a.label) {
895
897
  case 0: return [4 /*yield*/, loadPackings(ctx, taskCtx, state, params)];
896
898
  case 1:
@@ -22,10 +22,10 @@ exports.CellpackPackingPreset = (0, representation_preset_1.StructureRepresentat
22
22
  display: { name: 'CellPack Packing' },
23
23
  params: function () { return exports.CellpackPackingPresetParams; },
24
24
  apply: function (ref, params, plugin) {
25
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
25
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
26
26
  var structureCell, reprProps, components, color, _a, update, builder, typeParams, representations;
27
27
  var _b;
28
- return (0, tslib_1.__generator)(this, function (_c) {
28
+ return tslib_1.__generator(this, function (_c) {
29
29
  switch (_c.label) {
30
30
  case 0:
31
31
  structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
@@ -51,7 +51,7 @@ exports.CellpackPackingPreset = (0, representation_preset_1.StructureRepresentat
51
51
  color = generate_1.CellPackGenerateColorThemeProvider.name;
52
52
  _a = representation_preset_1.StructureRepresentationPresetProvider.reprBuilder(plugin, {}), update = _a.update, builder = _a.builder, typeParams = _a.typeParams;
53
53
  representations = {
54
- polymer: builder.buildRepresentation(update, components.polymer, { type: params.representation, typeParams: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, typeParams), reprProps), color: color }, { tag: 'polymer' })
54
+ polymer: builder.buildRepresentation(update, components.polymer, { type: params.representation, typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), reprProps), color: color }, { tag: 'polymer' })
55
55
  };
56
56
  return [4 /*yield*/, update.commit({ revertOnError: true })];
57
57
  case 2:
@@ -71,10 +71,10 @@ exports.CellpackMembranePreset = (0, representation_preset_1.StructureRepresenta
71
71
  display: { name: 'CellPack Membrane' },
72
72
  params: function () { return exports.CellpackMembranePresetParams; },
73
73
  apply: function (ref, params, plugin) {
74
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
74
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
75
75
  var structureCell, reprProps, components, _a, update, builder, typeParams, representations;
76
76
  var _b;
77
- return (0, tslib_1.__generator)(this, function (_c) {
77
+ return tslib_1.__generator(this, function (_c) {
78
78
  switch (_c.label) {
79
79
  case 0:
80
80
  structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
@@ -95,7 +95,7 @@ exports.CellpackMembranePreset = (0, representation_preset_1.StructureRepresenta
95
95
  }
96
96
  _a = representation_preset_1.StructureRepresentationPresetProvider.reprBuilder(plugin, {}), update = _a.update, builder = _a.builder, typeParams = _a.typeParams;
97
97
  representations = {
98
- membrane: builder.buildRepresentation(update, components.membrane, { type: 'gaussian-surface', typeParams: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, typeParams), reprProps), color: 'uniform', colorParams: { value: names_1.ColorNames.lightgrey } }, { tag: 'all' })
98
+ membrane: builder.buildRepresentation(update, components.membrane, { type: 'gaussian-surface', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), reprProps), color: 'uniform', colorParams: { value: names_1.ColorNames.lightgrey } }, { tag: 'all' })
99
99
  };
100
100
  return [4 /*yield*/, update.commit({ revertOnError: true })];
101
101
  case 2:
@@ -20,10 +20,10 @@ exports.CellPackInfoProvider = custom_structure_property_1.CustomStructureProper
20
20
  defaultParams: CellPackInfoParams,
21
21
  getParams: function (data) { return CellPackInfoParams; },
22
22
  isApplicable: function (data) { return true; },
23
- obtain: function (ctx, data, props) { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
24
- return (0, tslib_1.__generator)(this, function (_a) {
23
+ obtain: function (ctx, data, props) { return tslib_1.__awaiter(void 0, void 0, void 0, function () {
24
+ return tslib_1.__generator(this, function (_a) {
25
25
  return [2 /*return*/, {
26
- value: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, CellPackInfoParams.info.defaultValue), props.info)
26
+ value: tslib_1.__assign(tslib_1.__assign({}, CellPackInfoParams.info.defaultValue), props.info)
27
27
  }];
28
28
  });
29
29
  }); }
@@ -19,11 +19,11 @@ var mesh_builder_1 = require("../../mol-geo/geometry/mesh/mesh-builder");
19
19
  var sphere_1 = require("../../mol-geo/primitive/sphere");
20
20
  var linear_algebra_1 = require("../../mol-math/linear-algebra");
21
21
  var representation_2 = require("../../mol-repr/representation");
22
- var MembraneSphereParams = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, mesh_1.Mesh.Params), { cellColor: param_definition_1.ParamDefinition.Color(names_1.ColorNames.orange), cellScale: param_definition_1.ParamDefinition.Numeric(2, { min: 0.1, max: 5, step: 0.1 }), radius: param_definition_1.ParamDefinition.Numeric(2, { min: 0.1, max: 5, step: 0.1 }), center: param_definition_1.ParamDefinition.Vec3(linear_algebra_1.Vec3.create(0, 0, 0)), quality: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, mesh_1.Mesh.Params.quality), { isEssential: false }) });
22
+ var MembraneSphereParams = tslib_1.__assign(tslib_1.__assign({}, mesh_1.Mesh.Params), { cellColor: param_definition_1.ParamDefinition.Color(names_1.ColorNames.orange), cellScale: param_definition_1.ParamDefinition.Numeric(2, { min: 0.1, max: 5, step: 0.1 }), radius: param_definition_1.ParamDefinition.Numeric(2, { min: 0.1, max: 5, step: 0.1 }), center: param_definition_1.ParamDefinition.Vec3(linear_algebra_1.Vec3.create(0, 0, 0)), quality: tslib_1.__assign(tslib_1.__assign({}, mesh_1.Mesh.Params.quality), { isEssential: false }) });
23
23
  var MembraneSphereVisuals = {
24
24
  'mesh': function (ctx, getParams) { return (0, representation_1.ShapeRepresentation)(getMBShape, mesh_1.Mesh.Utils); },
25
25
  };
26
- exports.MBParams = (0, tslib_1.__assign)({}, MembraneSphereParams);
26
+ exports.MBParams = tslib_1.__assign({}, MembraneSphereParams);
27
27
  function getMBMesh(data, props, mesh) {
28
28
  var state = mesh_builder_1.MeshBuilder.createState(256, 128, mesh);
29
29
  var radius = props.radius;