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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  572. package/lib/commonjs/mol-util/make-dir.js +1 -1
  573. package/lib/commonjs/mol-util/material.js +2 -2
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  575. package/lib/commonjs/mol-util/param-definition.js +7 -7
  576. package/lib/commonjs/mol-util/read.js +2 -2
  577. package/lib/commonjs/mol-util/retry-if.js +2 -2
  578. package/lib/commonjs/mol-util/string.js +1 -1
  579. package/lib/commonjs/mol-util/zip/deflate.js +4 -3
  580. package/lib/commonjs/mol-util/zip/inflate.js +2 -2
  581. package/lib/commonjs/mol-util/zip/zip.d.ts +7 -1
  582. package/lib/commonjs/mol-util/zip/zip.js +21 -16
  583. package/lib/commonjs/servers/common/file-handle.js +1 -1
  584. package/lib/commonjs/servers/common/swagger-ui/index.js +1 -1
  585. package/lib/commonjs/servers/model/config.d.ts +2 -2
  586. package/lib/commonjs/servers/model/config.js +5 -5
  587. package/lib/commonjs/servers/model/preprocess/converter.js +2 -2
  588. package/lib/commonjs/servers/model/preprocess/master.js +3 -3
  589. package/lib/commonjs/servers/model/preprocess/parallel.js +6 -6
  590. package/lib/commonjs/servers/model/preprocess/preprocess.js +4 -4
  591. package/lib/commonjs/servers/model/preprocess.js +1 -1
  592. package/lib/commonjs/servers/model/properties/providers/pdbe.js +8 -8
  593. package/lib/commonjs/servers/model/properties/providers/wwpdb.js +12 -12
  594. package/lib/commonjs/servers/model/property-provider.js +3 -3
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  596. package/lib/commonjs/servers/model/server/api-local.js +2 -2
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  598. package/lib/commonjs/servers/model/server/api-web.js +5 -5
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  600. package/lib/commonjs/servers/model/server/query.js +15 -15
  601. package/lib/commonjs/servers/model/server/structure-wrapper.js +21 -21
  602. package/lib/commonjs/servers/model/server.js +2 -2
  603. package/lib/commonjs/servers/model/utils/fetch-props-pdbe.js +6 -6
  604. package/lib/commonjs/servers/model/utils/fetch-retry.js +3 -3
  605. package/lib/commonjs/servers/model/utils/writer.js +3 -3
  606. package/lib/commonjs/servers/plugin-state/config.js +1 -1
  607. package/lib/commonjs/servers/plugin-state/index.js +6 -6
  608. package/lib/commonjs/servers/volume/common/binary-schema.js +1 -1
  609. package/lib/commonjs/servers/volume/common/data-format.js +3 -3
  610. package/lib/commonjs/servers/volume/common/file.js +8 -8
  611. package/lib/commonjs/servers/volume/config.js +6 -6
  612. package/lib/commonjs/servers/volume/pack/format/ccp4.js +4 -4
  613. package/lib/commonjs/servers/volume/pack/format/dsn6.js +4 -4
  614. package/lib/commonjs/servers/volume/pack/format.js +3 -3
  615. package/lib/commonjs/servers/volume/pack/main.js +13 -13
  616. package/lib/commonjs/servers/volume/pack/sampling.js +13 -13
  617. package/lib/commonjs/servers/volume/pack/writer.js +2 -2
  618. package/lib/commonjs/servers/volume/pack.js +1 -1
  619. package/lib/commonjs/servers/volume/query.js +4 -4
  620. package/lib/commonjs/servers/volume/server/algebra/box.js +1 -1
  621. package/lib/commonjs/servers/volume/server/api.js +8 -8
  622. package/lib/commonjs/servers/volume/server/local-api.js +8 -8
  623. package/lib/commonjs/servers/volume/server/query/compose.js +8 -8
  624. package/lib/commonjs/servers/volume/server/query/execute.js +10 -10
  625. package/lib/commonjs/servers/volume/server/query/identify.js +2 -2
  626. package/lib/commonjs/servers/volume/server/web-api.js +7 -7
  627. package/lib/commonjs/servers/volume/server.js +2 -2
  628. package/lib/examples/alpha-orbitals/controls.js +2 -2
  629. package/lib/examples/basic-wrapper/controls.js +1 -1
  630. package/lib/examples/proteopedia-wrapper/ui/controls.js +1 -1
  631. package/lib/extensions/cellpack/model.js +4 -2
  632. package/lib/extensions/cellpack/state.js +2 -2
  633. package/lib/extensions/geo-export/ui.js +2 -2
  634. package/lib/extensions/model-export/ui.js +2 -2
  635. package/lib/extensions/mp4-export/ui.js +2 -2
  636. package/lib/extensions/rcsb/assembly-symmetry/ui.js +3 -3
  637. package/lib/extensions/zenodo/index.d.ts +7 -0
  638. package/lib/extensions/zenodo/index.js +32 -0
  639. package/lib/extensions/zenodo/ui.d.ts +61 -0
  640. package/lib/extensions/zenodo/ui.js +303 -0
  641. package/lib/mol-canvas3d/camera.js +2 -1
  642. package/lib/mol-canvas3d/helper/camera-helper.js +1 -1
  643. package/lib/mol-canvas3d/helper/handle-helper.js +1 -1
  644. package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
  645. package/lib/mol-geo/geometry/text/text-builder.js +2 -1
  646. package/lib/mol-gl/shader-code.js +2 -1
  647. package/lib/mol-gl/webgl/buffer.js +2 -3
  648. package/lib/mol-io/common/binary-cif/classifier.js +3 -2
  649. package/lib/mol-io/common/binary-cif/decoder.js +4 -3
  650. package/lib/mol-io/common/io-buffer.d.ts +206 -0
  651. package/lib/mol-io/common/io-buffer.js +405 -0
  652. package/lib/mol-io/common/netcdf/reader.d.ts +78 -0
  653. package/lib/mol-io/common/netcdf/reader.js +456 -0
  654. package/lib/mol-io/reader/cif/schema/mmcif.d.ts +1 -1
  655. package/lib/mol-io/reader/nctraj/parser.d.ts +18 -0
  656. package/lib/mol-io/reader/nctraj/parser.js +97 -0
  657. package/lib/mol-io/reader/prmtop/parser.d.ts +58 -0
  658. package/lib/mol-io/reader/prmtop/parser.js +168 -0
  659. package/lib/mol-io/reader/top/parser.d.ts +37 -0
  660. package/lib/mol-io/reader/top/parser.js +299 -0
  661. package/lib/mol-io/reader/trr/parser.d.ts +22 -0
  662. package/lib/mol-io/reader/trr/parser.js +142 -0
  663. package/lib/mol-io/writer/cif/encoder.js +2 -1
  664. package/lib/mol-model/sequence/sequence.js +2 -1
  665. package/lib/mol-model/structure/model/types/saccharides.d.ts +8 -0
  666. package/lib/mol-model/structure/model/types/saccharides.js +8 -0
  667. package/lib/mol-model/structure/structure/carbohydrates/constants.d.ts +1 -1
  668. package/lib/mol-model/structure/structure/carbohydrates/constants.js +6 -9
  669. package/lib/mol-model-formats/structure/basic/atomic.d.ts +1 -1
  670. package/lib/mol-model-formats/structure/basic/atomic.js +1 -14
  671. package/lib/mol-model-formats/structure/basic/parser.d.ts +1 -1
  672. package/lib/mol-model-formats/structure/basic/parser.js +1 -1
  673. package/lib/mol-model-formats/structure/basic/schema.d.ts +2 -2
  674. package/lib/mol-model-formats/structure/basic/schema.js +7 -2
  675. package/lib/mol-model-formats/structure/basic/util.d.ts +33 -2
  676. package/lib/mol-model-formats/structure/basic/util.js +24 -1
  677. package/lib/mol-model-formats/structure/cif-core.js +4 -4
  678. package/lib/mol-model-formats/structure/common/component.js +5 -1
  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
  682. package/lib/mol-model-formats/structure/mmcif.js +4 -2
  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
  690. package/lib/mol-model-formats/structure/prmtop.js +144 -0
  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
  696. package/lib/mol-model-formats/structure/trr.js +42 -0
  697. package/lib/mol-model-formats/structure/util.d.ts +2 -2
  698. package/lib/mol-model-formats/structure/util.js +19 -20
  699. package/lib/mol-model-formats/structure/xyz.js +2 -2
  700. package/lib/mol-plugin/context.d.ts +2 -1
  701. package/lib/mol-plugin/context.js +4 -3
  702. package/lib/mol-plugin/spec.js +1 -1
  703. package/lib/mol-plugin/version.js +2 -2
  704. package/lib/mol-plugin-state/actions/file.d.ts +1 -1
  705. package/lib/mol-plugin-state/actions/file.js +88 -55
  706. package/lib/mol-plugin-state/actions/structure.d.ts +11 -2
  707. package/lib/mol-plugin-state/actions/structure.js +174 -4
  708. package/lib/mol-plugin-state/actions/volume.js +3 -2
  709. package/lib/mol-plugin-state/formats/{structure.d.ts → coordinates.d.ts} +34 -18
  710. package/lib/mol-plugin-state/formats/coordinates.js +67 -0
  711. package/lib/mol-plugin-state/formats/registry.d.ts +3 -3
  712. package/lib/mol-plugin-state/formats/registry.js +13 -8
  713. package/lib/mol-plugin-state/formats/topology.d.ts +73 -0
  714. package/lib/mol-plugin-state/formats/topology.js +84 -0
  715. package/lib/mol-plugin-state/helpers/structure-component.js +2 -1
  716. package/lib/mol-plugin-state/manager/snapshots.js +4 -4
  717. package/lib/mol-plugin-state/objects.d.ts +47 -1
  718. package/lib/mol-plugin-state/objects.js +17 -1
  719. package/lib/mol-plugin-state/transforms/data.d.ts +6 -0
  720. package/lib/mol-plugin-state/transforms/data.js +61 -9
  721. package/lib/mol-plugin-state/transforms/model.d.ts +14 -2
  722. package/lib/mol-plugin-state/transforms/model.js +112 -3
  723. package/lib/mol-plugin-ui/base.js +1 -1
  724. package/lib/mol-plugin-ui/controls/action-menu.js +7 -7
  725. package/lib/mol-plugin-ui/controls/color.js +3 -3
  726. package/lib/mol-plugin-ui/controls/common.js +10 -10
  727. package/lib/mol-plugin-ui/controls/icons.js +70 -70
  728. package/lib/mol-plugin-ui/controls/legend.js +3 -3
  729. package/lib/mol-plugin-ui/controls/line-graph/line-graph-component.js +1 -1
  730. package/lib/mol-plugin-ui/controls/parameters.js +51 -51
  731. package/lib/mol-plugin-ui/controls/screenshot.js +2 -2
  732. package/lib/mol-plugin-ui/controls/slider.js +5 -5
  733. package/lib/mol-plugin-ui/controls.js +7 -7
  734. package/lib/mol-plugin-ui/custom/volume.js +4 -4
  735. package/lib/mol-plugin-ui/left-panel.d.ts +8 -1
  736. package/lib/mol-plugin-ui/left-panel.js +33 -12
  737. package/lib/mol-plugin-ui/plugin.js +10 -10
  738. package/lib/mol-plugin-ui/sequence/sequence.js +1 -1
  739. package/lib/mol-plugin-ui/sequence.js +5 -5
  740. package/lib/mol-plugin-ui/state/actions.js +1 -1
  741. package/lib/mol-plugin-ui/state/animation.js +1 -1
  742. package/lib/mol-plugin-ui/state/common.js +7 -7
  743. package/lib/mol-plugin-ui/state/snapshots.js +9 -9
  744. package/lib/mol-plugin-ui/state/tree.js +14 -14
  745. package/lib/mol-plugin-ui/state/update-transform.js +1 -1
  746. package/lib/mol-plugin-ui/structure/components.js +10 -10
  747. package/lib/mol-plugin-ui/structure/focus.js +1 -1
  748. package/lib/mol-plugin-ui/structure/generic.js +4 -4
  749. package/lib/mol-plugin-ui/structure/measurements.js +8 -8
  750. package/lib/mol-plugin-ui/structure/quick-styles.js +2 -2
  751. package/lib/mol-plugin-ui/structure/selection.js +7 -7
  752. package/lib/mol-plugin-ui/structure/source.js +4 -4
  753. package/lib/mol-plugin-ui/structure/superposition.js +8 -8
  754. package/lib/mol-plugin-ui/structure/volume.js +4 -4
  755. package/lib/mol-plugin-ui/task.js +5 -5
  756. package/lib/mol-plugin-ui/toast.js +4 -4
  757. package/lib/mol-plugin-ui/viewport/canvas.js +3 -3
  758. package/lib/mol-plugin-ui/viewport/help.js +8 -8
  759. package/lib/mol-plugin-ui/viewport/screenshot.js +3 -3
  760. package/lib/mol-plugin-ui/viewport/simple-settings.js +1 -1
  761. package/lib/mol-plugin-ui/viewport.js +4 -4
  762. package/lib/mol-script/language/parser.js +7 -4
  763. package/lib/mol-task/util/scheduler.d.ts +2 -2
  764. package/lib/mol-task/util/scheduler.js +7 -7
  765. package/lib/mol-theme/color/hydrophobicity.js +2 -2
  766. package/lib/mol-util/data-source.js +2 -1
  767. package/lib/mol-util/file-info.d.ts +1 -3
  768. package/lib/mol-util/file-info.js +2 -10
  769. package/lib/mol-util/index.d.ts +1 -0
  770. package/lib/mol-util/index.js +5 -0
  771. package/lib/mol-util/zip/deflate.js +2 -1
  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
@@ -20,6 +20,7 @@ var model_export_1 = require("../../extensions/model-export");
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  var mp4_export_1 = require("../../extensions/mp4-export");
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  var pdbe_1 = require("../../extensions/pdbe");
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  var rcsb_1 = require("../../extensions/rcsb");
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+ var zenodo_1 = require("../../extensions/zenodo");
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  var volume_1 = require("../../mol-model/volume");
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  var structure_1 = require("../../mol-plugin-state/actions/structure");
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  var volume_2 = require("../../mol-plugin-state/actions/volume");
@@ -56,6 +57,7 @@ var Extensions = {
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  'mp4-export': spec_2.PluginSpec.Behavior(mp4_export_1.Mp4Export),
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  'geo-export': spec_2.PluginSpec.Behavior(geo_export_1.GeometryExport),
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  'ma-quality-assessment': spec_2.PluginSpec.Behavior(behavior_2.MAQualityAssessment),
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+ 'zenodo-import': spec_2.PluginSpec.Behavior(zenodo_1.ZenodoImport),
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  };
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  var DefaultViewerOptions = {
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@@ -93,9 +95,9 @@ var Viewer = /** @class */ (function () {
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  if (options === void 0) { options = {}; }
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- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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+ return tslib_1.__awaiter(this, void 0, void 0, function () {
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  var definedOptions, _i, _b, p, o, defaultSpec, spec, element, plugin;
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+ return tslib_1.__generator(this, function (_c) {
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@@ -106,12 +108,12 @@ var Viewer = /** @class */ (function () {
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- o = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, DefaultViewerOptions), definedOptions);
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+ o = tslib_1.__assign(tslib_1.__assign({}, DefaultViewerOptions), definedOptions);
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  spec = {
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- behaviors: (0, tslib_1.__spreadArray)((0, tslib_1.__spreadArray)([], defaultSpec.behaviors, true), o.extensions.map(function (e) { return Extensions[e]; }), true),
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- animations: (0, tslib_1.__spreadArray)([], defaultSpec.animations || [], true),
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+ behaviors: tslib_1.__spreadArray(tslib_1.__spreadArray([], defaultSpec.behaviors, true), o.extensions.map(function (e) { return Extensions[e]; }), true),
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+ animations: tslib_1.__spreadArray([], defaultSpec.animations || [], true),
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@@ -127,7 +129,7 @@ var Viewer = /** @class */ (function () {
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- components: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, defaultSpec.components), { controls: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, (_a = defaultSpec.components) === null || _a === void 0 ? void 0 : _a.controls), { top: o.layoutShowSequence ? undefined : 'none', bottom: o.layoutShowLog ? undefined : 'none', left: o.layoutShowLeftPanel ? undefined : 'none' }), remoteState: o.layoutShowRemoteState ? 'default' : 'none' }),
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+ components: tslib_1.__assign(tslib_1.__assign({}, defaultSpec.components), { controls: tslib_1.__assign(tslib_1.__assign({}, (_a = defaultSpec.components) === null || _a === void 0 ? void 0 : _a.controls), { top: o.layoutShowSequence ? undefined : 'none', bottom: o.layoutShowLog ? undefined : 'none', left: o.layoutShowLeftPanel ? undefined : 'none' }), remoteState: o.layoutShowRemoteState ? 'default' : 'none' }),
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@@ -186,7 +188,7 @@ var Viewer = /** @class */ (function () {
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- options: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params.source.params.options), { representationParams: options === null || options === void 0 ? void 0 : options.representationParams }),
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+ options: tslib_1.__assign(tslib_1.__assign({}, params.source.params.options), { representationParams: options === null || options === void 0 ? void 0 : options.representationParams }),
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@@ -194,9 +196,9 @@ var Viewer = /** @class */ (function () {
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  if (format === void 0) { format = 'mmcif'; }
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- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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+ return tslib_1.__awaiter(this, void 0, void 0, function () {
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  var plugin, data, trajectory;
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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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@@ -215,9 +217,9 @@ var Viewer = /** @class */ (function () {
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  });
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  Viewer.prototype.loadStructureFromData = function (data, format, options) {
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- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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+ return tslib_1.__awaiter(this, void 0, void 0, function () {
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  var _data, trajectory;
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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: return [4 /*yield*/, this.plugin.builders.data.rawData({ data: data, label: options === null || options === void 0 ? void 0 : options.dataLabel })];
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  case 1:
@@ -247,7 +249,7 @@ var Viewer = /** @class */ (function () {
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  params: structure_1.PdbDownloadProvider[provider].defaultValue
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  }
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  },
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- options: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params.source.params.options), { representationParams: options === null || options === void 0 ? void 0 : options.representationParams }),
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+ options: tslib_1.__assign(tslib_1.__assign({}, params.source.params.options), { representationParams: options === null || options === void 0 ? void 0 : options.representationParams }),
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  }
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  }
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  }));
@@ -290,7 +292,7 @@ var Viewer = /** @class */ (function () {
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  name: 'alphafolddb',
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  params: {
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  id: afdb,
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- options: (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params.source.params.options), { representation: 'preset-structure-representation-ma-quality-assessment-plddt' }),
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+ options: tslib_1.__assign(tslib_1.__assign({}, params.source.params.options), { representation: 'preset-structure-representation-ma-quality-assessment-plddt' }),
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  }
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  }));
@@ -348,10 +350,10 @@ var Viewer = /** @class */ (function () {
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  */
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  Viewer.prototype.loadVolumeFromUrl = function (_a, isovalues, options) {
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  var url = _a.url, format = _a.format, isBinary = _a.isBinary;
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- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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+ return tslib_1.__awaiter(this, void 0, void 0, function () {
352
354
  var plugin, update;
353
355
  var _this = this;
354
- return (0, tslib_1.__generator)(this, function (_b) {
356
+ return tslib_1.__generator(this, function (_b) {
355
357
  plugin = this.plugin;
356
358
  if (!plugin.dataFormats.get(format)) {
357
359
  throw new Error("Unknown density format: ".concat(format));
@@ -363,14 +365,14 @@ var Viewer = /** @class */ (function () {
363
365
  format: format,
364
366
  entryId: options === null || options === void 0 ? void 0 : options.entryId,
365
367
  isBinary: isBinary,
366
- isovalues: isovalues.map(function (v) { return ((0, tslib_1.__assign)({ alpha: 1, volumeIndex: 0 }, v)); })
368
+ isovalues: isovalues.map(function (v) { return (tslib_1.__assign({ alpha: 1, volumeIndex: 0 }, v)); })
367
369
  });
368
370
  return [2 /*return*/, update.commit()];
369
371
  }
370
- return [2 /*return*/, plugin.dataTransaction(function () { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
372
+ return [2 /*return*/, plugin.dataTransaction(function () { return tslib_1.__awaiter(_this, void 0, void 0, function () {
371
373
  var data, parsed, firstVolume, repr, _i, isovalues_1, iso, volume, volumeData;
372
374
  var _a, _b, _c, _d;
373
- return (0, tslib_1.__generator)(this, function (_e) {
375
+ return tslib_1.__generator(this, function (_e) {
374
376
  switch (_e.label) {
375
377
  case 0: return [4 /*yield*/, plugin.builders.data.download({ url: url, isBinary: isBinary }, { state: { isGhost: true } })];
376
378
  case 1:
@@ -415,9 +417,9 @@ var Viewer = /** @class */ (function () {
415
417
  */
416
418
  Viewer.prototype.loadTrajectory = function (params) {
417
419
  var _a, _b;
418
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
420
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
419
421
  var plugin, model, coords, data, _c, trajectory_1, data, _d, provider, data, _e, provider, trajectory, preset;
420
- return (0, tslib_1.__generator)(this, function (_f) {
422
+ return tslib_1.__generator(this, function (_f) {
421
423
  switch (_f.label) {
422
424
  case 0:
423
425
  plugin = this.plugin;
@@ -508,9 +510,9 @@ exports.ViewerAutoPreset = (0, representation_preset_1.StructureRepresentationPr
508
510
  params: function () { return representation_preset_1.StructureRepresentationPresetProvider.CommonParams; },
509
511
  apply: function (ref, params, plugin) {
510
512
  var _a;
511
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
513
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
512
514
  var structureCell, structure;
513
- return (0, tslib_1.__generator)(this, function (_b) {
515
+ return tslib_1.__generator(this, function (_b) {
514
516
  switch (_b.label) {
515
517
  case 0:
516
518
  structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
@@ -11,4 +11,4 @@ require("./embedded.html");
11
11
  require("./favicon.ico");
12
12
  require("./index.html");
13
13
  require('mol-plugin-ui/skin/light.scss');
14
- (0, tslib_1.__exportStar)(require("./app"), exports);
14
+ tslib_1.__exportStar(require("./app"), exports);
@@ -7,10 +7,10 @@
7
7
  */
8
8
  Object.defineProperty(exports, "__esModule", { value: true });
9
9
  var tslib_1 = require("tslib");
10
- var argparse = (0, tslib_1.__importStar)(require("argparse"));
11
- var path = (0, tslib_1.__importStar)(require("path"));
12
- var util_1 = (0, tslib_1.__importDefault)(require("util"));
13
- var fs_1 = (0, tslib_1.__importDefault)(require("fs"));
10
+ var argparse = tslib_1.__importStar(require("argparse"));
11
+ var path = tslib_1.__importStar(require("path"));
12
+ var util_1 = tslib_1.__importDefault(require("util"));
13
+ var fs_1 = tslib_1.__importDefault(require("fs"));
14
14
  require('util.promisify').shim();
15
15
  var writeFile = util_1.default.promisify(fs_1.default.writeFile);
16
16
  var util_2 = require("./util");
@@ -32,9 +32,9 @@ function writeIonNamesFile(filePath, ionNames) {
32
32
  }
33
33
  function run(out, forceDownload) {
34
34
  if (forceDownload === void 0) { forceDownload = false; }
35
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
35
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
36
36
  var ccd, ionNames;
37
- return (0, tslib_1.__generator)(this, function (_a) {
37
+ return tslib_1.__generator(this, function (_a) {
38
38
  switch (_a.label) {
39
39
  case 0: return [4 /*yield*/, (0, util_2.ensureDataAvailable)(forceDownload)];
40
40
  case 1:
@@ -0,0 +1,7 @@
1
+ #!/usr/bin/env node
2
+ /**
3
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
4
+ *
5
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
6
+ */
7
+ export {};
@@ -0,0 +1,69 @@
1
+ #!/usr/bin/env node
2
+ "use strict";
3
+ /**
4
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
5
+ *
6
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
7
+ */
8
+ Object.defineProperty(exports, "__esModule", { value: true });
9
+ var tslib_1 = require("tslib");
10
+ var argparse = tslib_1.__importStar(require("argparse"));
11
+ var path = tslib_1.__importStar(require("path"));
12
+ var util_1 = tslib_1.__importDefault(require("util"));
13
+ var fs_1 = tslib_1.__importDefault(require("fs"));
14
+ require('util.promisify').shim();
15
+ var writeFile = util_1.default.promisify(fs_1.default.writeFile);
16
+ var util_2 = require("./util");
17
+ function extractSaccharideNames(ccd) {
18
+ var saccharideNames = [];
19
+ for (var k in ccd) {
20
+ var chem_comp = ccd[k].chem_comp;
21
+ var type = chem_comp.type.value(0).toUpperCase();
22
+ if (type.includes('SACCHARIDE')) {
23
+ saccharideNames.push(chem_comp.id.value(0));
24
+ }
25
+ }
26
+ // these are extra saccharides that don't have SACCHARIDE in their type
27
+ saccharideNames.push('UMQ', // UNDECYL-MALTOSIDE, via GlyFinder
28
+ 'SQD');
29
+ return saccharideNames;
30
+ }
31
+ function writeSaccharideNamesFile(filePath, ionNames) {
32
+ var output = "/**\n * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.\n *\n * Code-generated ion names params file. Names extracted from CCD components.\n *\n * @author molstar/cli/chem-comp-dict/create-saccharides\n */\n\nexport const SaccharideNames = new Set(".concat(JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', '), ");\n");
33
+ writeFile(filePath, output);
34
+ }
35
+ function run(out, forceDownload) {
36
+ if (forceDownload === void 0) { forceDownload = false; }
37
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
38
+ var ccd, saccharideNames;
39
+ return tslib_1.__generator(this, function (_a) {
40
+ switch (_a.label) {
41
+ case 0: return [4 /*yield*/, (0, util_2.ensureDataAvailable)(forceDownload)];
42
+ case 1:
43
+ _a.sent();
44
+ return [4 /*yield*/, (0, util_2.readCCD)()];
45
+ case 2:
46
+ ccd = _a.sent();
47
+ saccharideNames = extractSaccharideNames(ccd);
48
+ if (!fs_1.default.existsSync(path.dirname(out))) {
49
+ fs_1.default.mkdirSync(path.dirname(out));
50
+ }
51
+ writeSaccharideNamesFile(out, saccharideNames);
52
+ return [2 /*return*/];
53
+ }
54
+ });
55
+ });
56
+ }
57
+ var parser = new argparse.ArgumentParser({
58
+ add_help: true,
59
+ description: 'Extract and save SaccharideNames from CCD.'
60
+ });
61
+ parser.add_argument('out', {
62
+ help: 'Generated file output path.'
63
+ });
64
+ parser.add_argument('--forceDownload', '-f', {
65
+ action: 'store_true',
66
+ help: 'Force download of CCD and PVCD.'
67
+ });
68
+ var args = parser.parse_args();
69
+ run(args.out, args.forceDownload);
@@ -7,10 +7,10 @@
7
7
  */
8
8
  Object.defineProperty(exports, "__esModule", { value: true });
9
9
  var tslib_1 = require("tslib");
10
- var argparse = (0, tslib_1.__importStar)(require("argparse"));
11
- var util = (0, tslib_1.__importStar)(require("util"));
12
- var path = (0, tslib_1.__importStar)(require("path"));
13
- var fs = (0, tslib_1.__importStar)(require("fs"));
10
+ var argparse = tslib_1.__importStar(require("argparse"));
11
+ var util = tslib_1.__importStar(require("util"));
12
+ var path = tslib_1.__importStar(require("path"));
13
+ var fs = tslib_1.__importStar(require("fs"));
14
14
  require('util.promisify').shim();
15
15
  var writeFile = util.promisify(fs.writeFile);
16
16
  var db_1 = require("../../mol-data/db");
@@ -103,7 +103,7 @@ function checkAddingAtomsFromPVCD(pvcd) {
103
103
  }
104
104
  }
105
105
  function createBonds(ccd, pvcd, atomsRequested) {
106
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
106
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
107
107
  function addBonds(compId, ccb, protonationVariant) {
108
108
  for (var i = 0, il = ccb._rowCount; i < il; ++i) {
109
109
  var atomId1 = ccb.atom_id_1.value(i);
@@ -122,7 +122,7 @@ function createBonds(ccd, pvcd, atomsRequested) {
122
122
  }
123
123
  }
124
124
  var ccbSet, comp_id, atom_id_1, atom_id_2, value_order, pdbx_aromatic_flag, pdbx_stereo_config, molstar_protonation_variant, k, _a, chem_comp, chem_comp_bond, parentIds, i, il, k, _b, chem_comp, chem_comp_bond, bondTable, bondDatabase;
125
- return (0, tslib_1.__generator)(this, function (_c) {
125
+ return tslib_1.__generator(this, function (_c) {
126
126
  ccbSet = new Set();
127
127
  comp_id = [];
128
128
  atom_id_1 = [];
@@ -223,9 +223,9 @@ function createAtoms(ccd, pvcd) {
223
223
  function run(out, binary, forceDownload, ccaOut) {
224
224
  if (binary === void 0) { binary = false; }
225
225
  if (forceDownload === void 0) { forceDownload = false; }
226
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
226
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
227
227
  var ccd, pvcd, _a, bonds, atoms, ccbCif, ccaCif;
228
- return (0, tslib_1.__generator)(this, function (_b) {
228
+ return tslib_1.__generator(this, function (_b) {
229
229
  switch (_b.label) {
230
230
  case 0: return [4 /*yield*/, (0, util_1.ensureDataAvailable)(forceDownload)];
231
231
  case 1:
@@ -7,11 +7,11 @@
7
7
  Object.defineProperty(exports, "__esModule", { value: true });
8
8
  exports.getEncodedCif = exports.readPVCD = exports.readCCD = exports.readFileAsCollection = exports.ensureDataAvailable = exports.ensureAvailable = void 0;
9
9
  var tslib_1 = require("tslib");
10
- var util = (0, tslib_1.__importStar)(require("util"));
11
- var path = (0, tslib_1.__importStar)(require("path"));
12
- var fs = (0, tslib_1.__importStar)(require("fs"));
13
- var zlib = (0, tslib_1.__importStar)(require("zlib"));
14
- var node_fetch_1 = (0, tslib_1.__importDefault)(require("node-fetch"));
10
+ var util = tslib_1.__importStar(require("util"));
11
+ var path = tslib_1.__importStar(require("path"));
12
+ var fs = tslib_1.__importStar(require("fs"));
13
+ var zlib = tslib_1.__importStar(require("zlib"));
14
+ var node_fetch_1 = tslib_1.__importDefault(require("node-fetch"));
15
15
  require('util.promisify').shim();
16
16
  var readFile = util.promisify(fs.readFile);
17
17
  var writeFile = util.promisify(fs.writeFile);
@@ -21,9 +21,9 @@ var cif_2 = require("../../mol-io/writer/cif");
21
21
  var ccd_1 = require("../../mol-io/reader/cif/schema/ccd");
22
22
  function ensureAvailable(path, url, forceDownload) {
23
23
  if (forceDownload === void 0) { forceDownload = false; }
24
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
24
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
25
25
  var data, _a, _b, _c, _d, _e, _f;
26
- return (0, tslib_1.__generator)(this, function (_g) {
26
+ return tslib_1.__generator(this, function (_g) {
27
27
  switch (_g.label) {
28
28
  case 0:
29
29
  if (!(forceDownload || !fs.existsSync(path))) return [3 /*break*/, 8];
@@ -62,8 +62,8 @@ function ensureAvailable(path, url, forceDownload) {
62
62
  exports.ensureAvailable = ensureAvailable;
63
63
  function ensureDataAvailable(forceDownload) {
64
64
  if (forceDownload === void 0) { forceDownload = false; }
65
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
66
- return (0, tslib_1.__generator)(this, function (_a) {
65
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
66
+ return tslib_1.__generator(this, function (_a) {
67
67
  switch (_a.label) {
68
68
  case 0: return [4 /*yield*/, ensureAvailable(CCD_PATH, CCD_URL, forceDownload)];
69
69
  case 1:
@@ -78,9 +78,9 @@ function ensureDataAvailable(forceDownload) {
78
78
  }
79
79
  exports.ensureDataAvailable = ensureDataAvailable;
80
80
  function readFileAsCollection(path, schema) {
81
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
81
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
82
82
  var parsed, _a;
83
- return (0, tslib_1.__generator)(this, function (_b) {
83
+ return tslib_1.__generator(this, function (_b) {
84
84
  switch (_b.label) {
85
85
  case 0:
86
86
  _a = parseCif;
@@ -95,25 +95,25 @@ function readFileAsCollection(path, schema) {
95
95
  }
96
96
  exports.readFileAsCollection = readFileAsCollection;
97
97
  function readCCD() {
98
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
99
- return (0, tslib_1.__generator)(this, function (_a) {
98
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
99
+ return tslib_1.__generator(this, function (_a) {
100
100
  return [2 /*return*/, readFileAsCollection(CCD_PATH, ccd_1.CCD_Schema)];
101
101
  });
102
102
  });
103
103
  }
104
104
  exports.readCCD = readCCD;
105
105
  function readPVCD() {
106
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
107
- return (0, tslib_1.__generator)(this, function (_a) {
106
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
107
+ return tslib_1.__generator(this, function (_a) {
108
108
  return [2 /*return*/, readFileAsCollection(PVCD_PATH, ccd_1.CCD_Schema)];
109
109
  });
110
110
  });
111
111
  }
112
112
  exports.readPVCD = readPVCD;
113
113
  function parseCif(data) {
114
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
114
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
115
115
  var comp, parsed;
116
- return (0, tslib_1.__generator)(this, function (_a) {
116
+ return tslib_1.__generator(this, function (_a) {
117
117
  switch (_a.label) {
118
118
  case 0:
119
119
  comp = cif_1.CIF.parse(data);
@@ -10,9 +10,9 @@ exports.convert = void 0;
10
10
  var tslib_1 = require("tslib");
11
11
  var cif_1 = require("../../mol-io/reader/cif");
12
12
  var cif_2 = require("../../mol-io/writer/cif");
13
- var util = (0, tslib_1.__importStar)(require("util"));
14
- var fs = (0, tslib_1.__importStar)(require("fs"));
15
- var zlib = (0, tslib_1.__importStar)(require("zlib"));
13
+ var util = tslib_1.__importStar(require("util"));
14
+ var fs = tslib_1.__importStar(require("fs"));
15
+ var zlib = tslib_1.__importStar(require("zlib"));
16
16
  var mol_task_1 = require("../../mol-task");
17
17
  var binary_cif_1 = require("../../mol-io/common/binary-cif");
18
18
  var encoder_1 = require("../../mol-io/writer/cif/encoder");
@@ -23,9 +23,9 @@ function showProgress(p) {
23
23
  var readFileAsync = util.promisify(fs.readFile);
24
24
  var unzipAsync = util.promisify(zlib.unzip);
25
25
  function readFile(ctx, filename) {
26
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
26
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
27
27
  var isGz, input, str, data, _a;
28
- return (0, tslib_1.__generator)(this, function (_b) {
28
+ return tslib_1.__generator(this, function (_b) {
29
29
  switch (_b.label) {
30
30
  case 0:
31
31
  isGz = /\.gz$/i.test(filename);
@@ -61,9 +61,9 @@ function readFile(ctx, filename) {
61
61
  });
62
62
  }
63
63
  function getCIF(ctx, filename) {
64
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
64
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
65
65
  var parsed;
66
- return (0, tslib_1.__generator)(this, function (_a) {
66
+ return tslib_1.__generator(this, function (_a) {
67
67
  switch (_a.label) {
68
68
  case 0: return [4 /*yield*/, readFile(ctx, filename)];
69
69
  case 1:
@@ -99,9 +99,9 @@ function classify(name, field) {
99
99
  function convert(path, asText, hints, filter) {
100
100
  var _this = this;
101
101
  if (asText === void 0) { asText = false; }
102
- return mol_task_1.Task.create('BinaryCIF', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
102
+ return mol_task_1.Task.create('BinaryCIF', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
103
103
  var encodingProvider, cif, encoder, maxProgress, _i, _a, b, _b, _c, c, current, _d, _e, b, _f, _g, c, cat, fields, _h, _j, f, ret;
104
- return (0, tslib_1.__generator)(this, function (_k) {
104
+ return tslib_1.__generator(this, function (_k) {
105
105
  switch (_k.label) {
106
106
  case 0:
107
107
  encodingProvider = hints
@@ -8,16 +8,16 @@
8
8
  */
9
9
  Object.defineProperty(exports, "__esModule", { value: true });
10
10
  var tslib_1 = require("tslib");
11
- var argparse = (0, tslib_1.__importStar)(require("argparse"));
12
- var util = (0, tslib_1.__importStar)(require("util"));
13
- var fs = (0, tslib_1.__importStar)(require("fs"));
14
- var zlib = (0, tslib_1.__importStar)(require("zlib"));
11
+ var argparse = tslib_1.__importStar(require("argparse"));
12
+ var util = tslib_1.__importStar(require("util"));
13
+ var fs = tslib_1.__importStar(require("fs"));
14
+ var zlib = tslib_1.__importStar(require("zlib"));
15
15
  var converter_1 = require("./converter");
16
16
  require('util.promisify').shim();
17
17
  function process(srcPath, outPath, configPath, filterPath) {
18
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
18
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
19
19
  var config, filter, res;
20
- return (0, tslib_1.__generator)(this, function (_a) {
20
+ return tslib_1.__generator(this, function (_a) {
21
21
  switch (_a.label) {
22
22
  case 0:
23
23
  config = configPath ? JSON.parse(fs.readFileSync(configPath, 'utf8')) : void 0;
@@ -35,9 +35,9 @@ function process(srcPath, outPath, configPath, filterPath) {
35
35
  }
36
36
  var zipAsync = util.promisify(zlib.gzip);
37
37
  function write(outPath, res) {
38
- return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
38
+ return tslib_1.__awaiter(this, void 0, void 0, function () {
39
39
  var isGz;
40
- return (0, tslib_1.__generator)(this, function (_a) {
40
+ return tslib_1.__generator(this, function (_a) {
41
41
  switch (_a.label) {
42
42
  case 0:
43
43
  isGz = /\.gz$/i.test(outPath);