molstar 3.0.0 → 3.0.1
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.
- package/LICENSE +20 -20
- package/README.md +194 -194
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/viewer/app.js +6 -3
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- package/lib/commonjs/apps/docking-viewer/viewport.d.ts +2 -2
- package/lib/commonjs/apps/viewer/app.d.ts +3 -3
- package/lib/commonjs/apps/viewer/app.js +8 -5
- package/lib/commonjs/extensions/anvil/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/anvil/representation.d.ts +5 -5
- package/lib/commonjs/extensions/cellpack/representation.d.ts +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.d.ts +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -3
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +5 -5
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.d.ts +3 -3
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -5
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +4 -4
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/base.d.ts +5 -5
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +1 -2
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +4 -4
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/text/text.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +1 -1
- package/lib/commonjs/mol-gl/renderer.d.ts +2 -2
- package/lib/commonjs/mol-gl/renderer.js +3 -3
- package/lib/commonjs/mol-gl/scene.d.ts +1 -1
- package/lib/commonjs/mol-model/loci.d.ts +20 -20
- package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit.d.ts +4 -4
- package/lib/commonjs/mol-model/volume/volume.d.ts +7 -0
- package/lib/commonjs/mol-model/volume/volume.js +18 -0
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +6 -6
- package/lib/commonjs/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +3 -3
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +4 -4
- package/lib/commonjs/mol-model-props/sequence/themes/best-database-mapping.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/behavior.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +4 -4
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +4 -4
- package/lib/commonjs/mol-plugin/commands.d.ts +2 -2
- package/lib/commonjs/mol-plugin/config.d.ts +1 -1
- package/lib/commonjs/mol-plugin/layout.d.ts +4 -4
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +3 -3
- package/lib/commonjs/mol-plugin-state/actions/structure.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.js +3 -3
- package/lib/commonjs/mol-plugin-state/animation/built-in/model-index.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +11 -11
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy.d.ts +6 -6
- package/lib/commonjs/mol-plugin-state/builder/structure/representation-preset.d.ts +35 -13
- package/lib/commonjs/mol-plugin-state/builder/structure/representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +10 -10
- package/lib/commonjs/mol-plugin-state/formats/volume.js +1 -11
- package/lib/commonjs/mol-plugin-state/helpers/root-structure.d.ts +5 -5
- package/lib/commonjs/mol-plugin-state/helpers/structure-component.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/manager/interactivity.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/manager/structure/component.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/data.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/model.d.ts +7 -7
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +13 -13
- package/lib/commonjs/mol-plugin-ui/structure/measurements.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/selection.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/common.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/distance.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/label.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/params.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/registry.d.ts +25 -25
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/label.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/line.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/point.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-point.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +12 -12
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/label-text.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/util/bond.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/commonjs/mol-repr/structure/visual/util/common.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +6 -6
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +12 -12
- package/lib/commonjs/mol-repr/volume/registry.d.ts +8 -8
- package/lib/commonjs/mol-repr/volume/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/slice.d.ts +12 -12
- package/lib/commonjs/mol-theme/color/atom-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/chain-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-symbol.d.ts +44 -0
- package/lib/commonjs/mol-theme/color/element-symbol.js +15 -10
- package/lib/commonjs/mol-theme/color/entity-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/entity-id.js +14 -11
- package/lib/commonjs/mol-theme/color/entity-source.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/illustrative.d.ts +36 -36
- package/lib/commonjs/mol-theme/color/model-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-hkl.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-name.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/unit-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color.d.ts +51 -29
- package/lib/commonjs/mol-util/clip.d.ts +1 -1
- package/lib/commonjs/mol-util/color/palette.d.ts +3 -3
- package/lib/examples/alpha-orbitals/index.html +61 -61
- package/lib/examples/basic-wrapper/index.html +137 -137
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +2 -2
- package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/mol-canvas3d/passes/draw.js +3 -3
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/mol-gl/renderer.d.ts +2 -2
- package/lib/mol-gl/renderer.js +3 -3
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/mol-model/volume/volume.d.ts +7 -0
- package/lib/mol-model/volume/volume.js +18 -0
- package/lib/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +1 -1
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/mol-plugin-state/actions/volume.js +3 -3
- package/lib/mol-plugin-state/builder/structure/representation-preset.d.ts +27 -5
- package/lib/mol-plugin-state/formats/volume.js +1 -11
- package/lib/mol-plugin-ui/skin/base/base.scss +32 -32
- package/lib/mol-plugin-ui/skin/base/components/controls-base.scss +333 -333
- package/lib/mol-plugin-ui/skin/base/components/controls.scss +418 -418
- package/lib/mol-plugin-ui/skin/base/components/help.scss +27 -27
- package/lib/mol-plugin-ui/skin/base/components/line-graph.scss +67 -67
- package/lib/mol-plugin-ui/skin/base/components/log.scss +100 -100
- package/lib/mol-plugin-ui/skin/base/components/misc.scss +643 -643
- package/lib/mol-plugin-ui/skin/base/components/sequence.scss +125 -125
- package/lib/mol-plugin-ui/skin/base/components/slider.scss +165 -165
- package/lib/mol-plugin-ui/skin/base/components/tasks.scss +99 -99
- package/lib/mol-plugin-ui/skin/base/components/toast.scss +83 -83
- package/lib/mol-plugin-ui/skin/base/components/transformer.scss +163 -163
- package/lib/mol-plugin-ui/skin/base/components/viewport.scss +127 -127
- package/lib/mol-plugin-ui/skin/base/layout/common.scss +71 -71
- package/lib/mol-plugin-ui/skin/base/layout/controls-landscape.scss +89 -89
- package/lib/mol-plugin-ui/skin/base/layout/controls-outside.scss +98 -98
- package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
- package/lib/mol-plugin-ui/skin/base/layout.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/logo.scss +12 -12
- package/lib/mol-plugin-ui/skin/base/normalize.scss +209 -209
- package/lib/mol-plugin-ui/skin/base/ui.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/variables.scss +85 -85
- package/lib/mol-plugin-ui/skin/blue.scss +1 -1
- package/lib/mol-plugin-ui/skin/colors/blue.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/dark.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/light.scss +29 -29
- package/lib/mol-plugin-ui/skin/dark.scss +1 -1
- package/lib/mol-plugin-ui/skin/light.scss +1 -1
- package/lib/mol-repr/structure/visual/util/bond.d.ts +1 -1
- package/lib/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/mol-script/language/builder.d.ts +1 -0
- package/lib/mol-theme/color/element-symbol.d.ts +46 -2
- package/lib/mol-theme/color/element-symbol.js +15 -10
- package/lib/mol-theme/color/entity-id.js +14 -11
- package/lib/mol-theme/color/illustrative.d.ts +32 -32
- package/lib/mol-theme/color.d.ts +39 -17
- package/lib/servers/volume/config.js +3 -3
- package/lib/servers/volume/query.js +1 -1
- package/package.json +160 -163
- package/lib/commonjs/apps/docking-viewer/index.js +0 -253
- package/lib/commonjs/apps/docking-viewer/viewport.js +0 -326
- package/lib/commonjs/cli/chem-comp-dict/create-ions.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +0 -68
- package/lib/commonjs/cli/chem-comp-dict/create-table.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-table.js +0 -282
- package/lib/commonjs/cli/chem-comp-dict/util.d.ts +0 -146
- package/lib/commonjs/cli/chem-comp-dict/util.js +0 -144
- package/lib/commonjs/cli/cif2bcif/converter.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/converter.js +0 -187
- package/lib/commonjs/cli/cif2bcif/index.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/index.js +0 -81
- package/lib/commonjs/cli/cifschema/index.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/index.js +0 -397
- package/lib/commonjs/cli/cifschema/util/cif-dic.d.ts +0 -11
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +0 -456
- package/lib/commonjs/cli/cifschema/util/generate.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/util/generate.js +0 -158
- package/lib/commonjs/cli/cifschema/util/helper.d.ts +0 -10
- package/lib/commonjs/cli/cifschema/util/helper.js +0 -22
- package/lib/commonjs/cli/cifschema/util/schema.d.ts +0 -70
- package/lib/commonjs/cli/cifschema/util/schema.js +0 -64
- package/lib/commonjs/cli/lipid-params/index.d.ts +0 -7
- package/lib/commonjs/cli/lipid-params/index.js +0 -104
- package/lib/commonjs/cli/state-docs/index.js +0 -64
- package/lib/commonjs/cli/state-docs/pd-to-md.js +0 -80
- package/lib/commonjs/cli/structure-info/helpers.d.ts +0 -7
- package/lib/commonjs/cli/structure-info/helpers.js +0 -92
- package/lib/commonjs/cli/structure-info/model.js +0 -336
- package/lib/commonjs/cli/structure-info/volume.js +0 -115
- package/lib/commonjs/examples/alpha-orbitals/controls.js +0 -25
- package/lib/commonjs/examples/alpha-orbitals/example-data.js +0 -60260
- package/lib/commonjs/examples/alpha-orbitals/index.js +0 -230
- package/lib/commonjs/examples/basic-wrapper/coloring.js +0 -31
- package/lib/commonjs/examples/basic-wrapper/controls.js +0 -23
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +0 -49
- package/lib/commonjs/examples/basic-wrapper/index.js +0 -265
- package/lib/commonjs/examples/basic-wrapper/superposition.js +0 -191
- package/lib/commonjs/examples/domain-annotation-server/mapping.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +0 -111
- package/lib/commonjs/examples/domain-annotation-server/schemas.d.ts +0 -103
- package/lib/commonjs/examples/domain-annotation-server/schemas.js +0 -73
- package/lib/commonjs/examples/domain-annotation-server/server.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/server.js +0 -65
- package/lib/commonjs/examples/domain-annotation-server/test.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/test.js +0 -28
- package/lib/commonjs/examples/lighting/index.js +0 -145
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +0 -88
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +0 -97
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +0 -109
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +0 -498
- package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +0 -19
- package/lib/commonjs/examples/task.d.ts +0 -19
- package/lib/commonjs/examples/task.js +0 -221
- package/lib/commonjs/extensions/alpha-orbitals/collocation.js +0 -134
- package/lib/commonjs/extensions/alpha-orbitals/data-model.js +0 -69
- package/lib/commonjs/extensions/alpha-orbitals/density.js +0 -113
- package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +0 -157
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.d.ts +0 -7
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js +0 -11
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +0 -121
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|
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Object.defineProperty(exports, "__esModule", { value: true });
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8
|
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exports.resolveStructures = exports.resolveStructure = exports.readStructureWrapper = exports.readDataAndFrame = exports.StructureCache = exports.createStructureWrapperFromJobEntry = exports.StructureSourceType = void 0;
|
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9
|
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var tslib_1 = require("tslib");
|
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10
|
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var structure_1 = require("../../../mol-model/structure");
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11
|
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var performance_monitor_1 = require("../../../mol-util/performance-monitor");
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12
|
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var cache_1 = require("./cache");
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13
|
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var config_1 = require("../config");
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14
|
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var cif_1 = require("../../../mol-io/reader/cif");
|
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15
|
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var util = (0, tslib_1.__importStar)(require("util"));
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|
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var fs = (0, tslib_1.__importStar)(require("fs"));
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|
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var zlib = (0, tslib_1.__importStar)(require("zlib"));
|
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|
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var console_logger_1 = require("../../../mol-util/console-logger");
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|
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var mmcif_1 = require("../../../mol-model-formats/structure/mmcif");
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var fetch_retry_1 = require("../utils/fetch-retry");
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|
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var mol_task_1 = require("../../../mol-task");
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require('util.promisify').shim();
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var StructureSourceType;
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(function (StructureSourceType) {
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StructureSourceType[StructureSourceType["File"] = 0] = "File";
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StructureSourceType[StructureSourceType["Cache"] = 1] = "Cache";
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})(StructureSourceType = exports.StructureSourceType || (exports.StructureSourceType = {}));
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function createStructureWrapperFromJobEntry(entry, propertyProvider, allowCache) {
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if (allowCache === void 0) { allowCache = true; }
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return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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var ret_1, ret;
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return (0, tslib_1.__generator)(this, function (_a) {
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switch (_a.label) {
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case 0:
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if (allowCache && config_1.ModelServerConfig.cacheMaxSizeInBytes > 0) {
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ret_1 = exports.StructureCache.get(entry.key);
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if (ret_1)
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|
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return [2 /*return*/, ret_1];
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|
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}
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|
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return [4 /*yield*/, readStructureWrapper(entry.key, entry.sourceId, entry.entryId, entry.job.id, propertyProvider)];
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|
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case 1:
|
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ret = _a.sent();
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if (allowCache && config_1.ModelServerConfig.cacheMaxSizeInBytes > 0) {
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|
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exports.StructureCache.add(ret);
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|
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}
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return [2 /*return*/, ret];
|
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}
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|
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});
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|
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});
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|
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}
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|
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exports.createStructureWrapperFromJobEntry = createStructureWrapperFromJobEntry;
|
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|
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exports.StructureCache = new cache_1.Cache(function (s) { return s.key; }, function (s) { return s.approximateSize; });
|
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53
|
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var perf = new performance_monitor_1.PerformanceMonitor();
|
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54
|
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var readFileAsync = util.promisify(fs.readFile);
|
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55
|
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var unzipAsync = util.promisify(zlib.unzip);
|
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|
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function readFile(filename) {
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|
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return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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|
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var isGz, input, data, i, data, _a;
|
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|
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var _b;
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return (0, tslib_1.__generator)(this, function (_c) {
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|
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switch (_c.label) {
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case 0:
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|
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isGz = /\.gz$/i.test(filename);
|
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|
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if (!filename.match(/\.bcif/)) return [3 /*break*/, 4];
|
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|
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return [4 /*yield*/, readFileAsync(filename)];
|
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|
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case 1:
|
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|
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input = _c.sent();
|
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|
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if (!isGz) return [3 /*break*/, 3];
|
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|
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return [4 /*yield*/, unzipAsync(input)];
|
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|
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case 2:
|
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|
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input = _c.sent();
|
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|
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_c.label = 3;
|
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|
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case 3:
|
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74
|
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data = new Uint8Array(input.byteLength);
|
|
75
|
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for (i = 0; i < input.byteLength; i++)
|
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|
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data[i] = input[i];
|
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|
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return [2 /*return*/, { data: data, isBinary: true }];
|
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|
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case 4:
|
|
79
|
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if (!isGz) return [3 /*break*/, 7];
|
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80
|
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_a = unzipAsync;
|
|
81
|
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return [4 /*yield*/, readFileAsync(filename)];
|
|
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|
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case 5: return [4 /*yield*/, _a.apply(void 0, [_c.sent()])];
|
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83
|
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case 6:
|
|
84
|
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data = _c.sent();
|
|
85
|
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return [2 /*return*/, { data: data.toString('utf8'), isBinary: false }];
|
|
86
|
-
case 7:
|
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87
|
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_b = {};
|
|
88
|
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return [4 /*yield*/, readFileAsync(filename, 'utf8')];
|
|
89
|
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case 8: return [2 /*return*/, (_b.data = _c.sent(), _b.isBinary = false, _b)];
|
|
90
|
-
}
|
|
91
|
-
});
|
|
92
|
-
});
|
|
93
|
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}
|
|
94
|
-
function parseCif(data) {
|
|
95
|
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return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
96
|
-
var comp, parsed;
|
|
97
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
98
|
-
switch (_a.label) {
|
|
99
|
-
case 0:
|
|
100
|
-
comp = cif_1.CIF.parse(data);
|
|
101
|
-
return [4 /*yield*/, comp.run()];
|
|
102
|
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case 1:
|
|
103
|
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parsed = _a.sent();
|
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104
|
-
if (parsed.isError)
|
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105
|
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throw parsed;
|
|
106
|
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return [2 /*return*/, parsed.result];
|
|
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|
-
}
|
|
108
|
-
});
|
|
109
|
-
});
|
|
110
|
-
}
|
|
111
|
-
function readDataAndFrame(filename, key) {
|
|
112
|
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return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
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113
|
-
var data, isBinary, read, e_1, frame;
|
|
114
|
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return (0, tslib_1.__generator)(this, function (_a) {
|
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115
|
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switch (_a.label) {
|
|
116
|
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case 0:
|
|
117
|
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perf.start('read');
|
|
118
|
-
_a.label = 1;
|
|
119
|
-
case 1:
|
|
120
|
-
_a.trys.push([1, 3, , 4]);
|
|
121
|
-
return [4 /*yield*/, readFile(filename)];
|
|
122
|
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case 2:
|
|
123
|
-
read = _a.sent();
|
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124
|
-
data = read.data;
|
|
125
|
-
isBinary = read.isBinary;
|
|
126
|
-
return [3 /*break*/, 4];
|
|
127
|
-
case 3:
|
|
128
|
-
e_1 = _a.sent();
|
|
129
|
-
console_logger_1.ConsoleLogger.error(key || filename, '' + e_1);
|
|
130
|
-
throw new Error("Could not read the file for '".concat(key || filename, "' from disk."));
|
|
131
|
-
case 4:
|
|
132
|
-
perf.end('read');
|
|
133
|
-
perf.start('parse');
|
|
134
|
-
return [4 /*yield*/, parseCif(data)];
|
|
135
|
-
case 5:
|
|
136
|
-
frame = (_a.sent()).blocks[0];
|
|
137
|
-
perf.end('parse');
|
|
138
|
-
return [2 /*return*/, { data: data, frame: frame, isBinary: isBinary }];
|
|
139
|
-
}
|
|
140
|
-
});
|
|
141
|
-
});
|
|
142
|
-
}
|
|
143
|
-
exports.readDataAndFrame = readDataAndFrame;
|
|
144
|
-
function fetchDataAndFrame(jobId, uri, format, key) {
|
|
145
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
146
|
-
var isBinary, data, response, input, _a, i, _b, _c, e_2, frame;
|
|
147
|
-
return (0, tslib_1.__generator)(this, function (_d) {
|
|
148
|
-
switch (_d.label) {
|
|
149
|
-
case 0:
|
|
150
|
-
perf.start('read');
|
|
151
|
-
isBinary = format.startsWith('bcif');
|
|
152
|
-
_d.label = 1;
|
|
153
|
-
case 1:
|
|
154
|
-
_d.trys.push([1, 11, , 12]);
|
|
155
|
-
console_logger_1.ConsoleLogger.logId(jobId, 'Fetch', "".concat(uri));
|
|
156
|
-
return [4 /*yield*/, (0, fetch_retry_1.fetchRetry)(uri, 500, 3, function () { return console_logger_1.ConsoleLogger.logId(jobId, 'Fetch', "Retrying to fetch '".concat(uri, "'")); })];
|
|
157
|
-
case 2:
|
|
158
|
-
response = _d.sent();
|
|
159
|
-
if (!format.endsWith('.gz')) return [3 /*break*/, 5];
|
|
160
|
-
_a = unzipAsync;
|
|
161
|
-
return [4 /*yield*/, response.arrayBuffer()];
|
|
162
|
-
case 3: return [4 /*yield*/, _a.apply(void 0, [_d.sent()])];
|
|
163
|
-
case 4:
|
|
164
|
-
input = _d.sent();
|
|
165
|
-
if (isBinary) {
|
|
166
|
-
data = new Uint8Array(input.byteLength);
|
|
167
|
-
for (i = 0; i < input.byteLength; i++)
|
|
168
|
-
data[i] = input[i];
|
|
169
|
-
}
|
|
170
|
-
else {
|
|
171
|
-
data = input.toString('utf8');
|
|
172
|
-
}
|
|
173
|
-
return [3 /*break*/, 10];
|
|
174
|
-
case 5:
|
|
175
|
-
if (!isBinary) return [3 /*break*/, 7];
|
|
176
|
-
_c = Uint8Array.bind;
|
|
177
|
-
return [4 /*yield*/, response.arrayBuffer()];
|
|
178
|
-
case 6:
|
|
179
|
-
_b = new (_c.apply(Uint8Array, [void 0, _d.sent()]))();
|
|
180
|
-
return [3 /*break*/, 9];
|
|
181
|
-
case 7: return [4 /*yield*/, response.text()];
|
|
182
|
-
case 8:
|
|
183
|
-
_b = _d.sent();
|
|
184
|
-
_d.label = 9;
|
|
185
|
-
case 9:
|
|
186
|
-
data = _b;
|
|
187
|
-
_d.label = 10;
|
|
188
|
-
case 10: return [3 /*break*/, 12];
|
|
189
|
-
case 11:
|
|
190
|
-
e_2 = _d.sent();
|
|
191
|
-
console_logger_1.ConsoleLogger.error(key || uri, '' + e_2);
|
|
192
|
-
throw new Error("Could not fetch the file for '".concat(key || uri, "'."));
|
|
193
|
-
case 12:
|
|
194
|
-
perf.end('read');
|
|
195
|
-
perf.start('parse');
|
|
196
|
-
return [4 /*yield*/, parseCif(data)];
|
|
197
|
-
case 13:
|
|
198
|
-
frame = (_d.sent()).blocks[0];
|
|
199
|
-
perf.end('parse');
|
|
200
|
-
return [2 /*return*/, { data: data, frame: frame, isBinary: isBinary }];
|
|
201
|
-
}
|
|
202
|
-
});
|
|
203
|
-
});
|
|
204
|
-
}
|
|
205
|
-
function readOrFetch(jobId, key, sourceId, entryId) {
|
|
206
|
-
var mapped = sourceId === '_local_' ? [entryId] : (0, config_1.mapSourceAndIdToFilename)(sourceId, entryId);
|
|
207
|
-
if (!mapped)
|
|
208
|
-
throw new Error("Cound not map '".concat(key, "' for a resource."));
|
|
209
|
-
var uri = mapped[0].toLowerCase();
|
|
210
|
-
if (uri.startsWith('http://') || uri.startsWith('https://') || uri.startsWith('ftp://')) {
|
|
211
|
-
return fetchDataAndFrame(jobId, mapped[0], (mapped[1] || 'cif').toLowerCase(), key);
|
|
212
|
-
}
|
|
213
|
-
if (!fs.existsSync(mapped[0]))
|
|
214
|
-
throw new Error("Could not find source file for '".concat(key, "'."));
|
|
215
|
-
return readDataAndFrame(mapped[0], key);
|
|
216
|
-
}
|
|
217
|
-
function readStructureWrapper(key, sourceId, entryId, jobId, propertyProvider) {
|
|
218
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
219
|
-
var _a, data, frame, isBinary, trajectory, models, modelMap, i, m, ret;
|
|
220
|
-
return (0, tslib_1.__generator)(this, function (_b) {
|
|
221
|
-
switch (_b.label) {
|
|
222
|
-
case 0: return [4 /*yield*/, readOrFetch(jobId || '', key, sourceId, entryId)];
|
|
223
|
-
case 1:
|
|
224
|
-
_a = _b.sent(), data = _a.data, frame = _a.frame, isBinary = _a.isBinary;
|
|
225
|
-
perf.start('createModel');
|
|
226
|
-
return [4 /*yield*/, (0, mmcif_1.trajectoryFromMmCIF)(frame).run()];
|
|
227
|
-
case 2:
|
|
228
|
-
trajectory = _b.sent();
|
|
229
|
-
perf.end('createModel');
|
|
230
|
-
models = [];
|
|
231
|
-
modelMap = new Map();
|
|
232
|
-
i = 0;
|
|
233
|
-
_b.label = 3;
|
|
234
|
-
case 3:
|
|
235
|
-
if (!(i < trajectory.frameCount)) return [3 /*break*/, 6];
|
|
236
|
-
return [4 /*yield*/, mol_task_1.Task.resolveInContext(trajectory.getFrameAtIndex(i))];
|
|
237
|
-
case 4:
|
|
238
|
-
m = _b.sent();
|
|
239
|
-
models.push(m);
|
|
240
|
-
modelMap.set(m.modelNum, m);
|
|
241
|
-
_b.label = 5;
|
|
242
|
-
case 5:
|
|
243
|
-
i++;
|
|
244
|
-
return [3 /*break*/, 3];
|
|
245
|
-
case 6:
|
|
246
|
-
ret = {
|
|
247
|
-
info: {
|
|
248
|
-
sourceType: StructureSourceType.File,
|
|
249
|
-
readTime: perf.time('read'),
|
|
250
|
-
parseTime: perf.time('parse'),
|
|
251
|
-
createModelTime: perf.time('createModel'),
|
|
252
|
-
attachPropsTime: 0,
|
|
253
|
-
sourceId: sourceId,
|
|
254
|
-
entryId: entryId
|
|
255
|
-
},
|
|
256
|
-
isBinary: isBinary,
|
|
257
|
-
key: key,
|
|
258
|
-
approximateSize: typeof data === 'string' ? 2 * data.length : data.length,
|
|
259
|
-
models: models,
|
|
260
|
-
modelMap: modelMap,
|
|
261
|
-
structureModelMap: new Map(),
|
|
262
|
-
cifFrame: frame,
|
|
263
|
-
propertyProvider: propertyProvider,
|
|
264
|
-
cache: Object.create(null)
|
|
265
|
-
};
|
|
266
|
-
return [2 /*return*/, ret];
|
|
267
|
-
}
|
|
268
|
-
});
|
|
269
|
-
});
|
|
270
|
-
}
|
|
271
|
-
exports.readStructureWrapper = readStructureWrapper;
|
|
272
|
-
function resolveStructure(wrapper, modelNum) {
|
|
273
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
274
|
-
var model, structure, modelProps, _i, modelProps_1, p;
|
|
275
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
276
|
-
switch (_a.label) {
|
|
277
|
-
case 0:
|
|
278
|
-
if (typeof modelNum === 'undefined')
|
|
279
|
-
modelNum = wrapper.models[0].modelNum;
|
|
280
|
-
if (wrapper.structureModelMap.has(modelNum))
|
|
281
|
-
return [2 /*return*/, wrapper.structureModelMap.get(modelNum)];
|
|
282
|
-
if (!wrapper.modelMap.has(modelNum)) {
|
|
283
|
-
return [2 /*return*/, void 0];
|
|
284
|
-
}
|
|
285
|
-
model = wrapper.modelMap.get(modelNum);
|
|
286
|
-
structure = structure_1.Structure.ofModel(model);
|
|
287
|
-
if (!wrapper.propertyProvider) return [3 /*break*/, 4];
|
|
288
|
-
modelProps = wrapper.propertyProvider(model, wrapper.cache);
|
|
289
|
-
_i = 0, modelProps_1 = modelProps;
|
|
290
|
-
_a.label = 1;
|
|
291
|
-
case 1:
|
|
292
|
-
if (!(_i < modelProps_1.length)) return [3 /*break*/, 4];
|
|
293
|
-
p = modelProps_1[_i];
|
|
294
|
-
return [4 /*yield*/, tryAttach(wrapper.key, p)];
|
|
295
|
-
case 2:
|
|
296
|
-
_a.sent();
|
|
297
|
-
_a.label = 3;
|
|
298
|
-
case 3:
|
|
299
|
-
_i++;
|
|
300
|
-
return [3 /*break*/, 1];
|
|
301
|
-
case 4: return [2 /*return*/, structure];
|
|
302
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//# sourceMappingURL=structure-wrapper.js.map
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@@ -1,66 +0,0 @@
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#!/usr/bin/env node
|
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"use strict";
|
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/**
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* Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
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*
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* @author David Sehnal <david.sehnal@gmail.com>
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var tslib_1 = require("tslib");
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var express_1 = (0, tslib_1.__importDefault)(require("express"));
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var console_logger_1 = require("../../mol-util/console-logger");
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var performance_monitor_1 = require("../../mol-util/performance-monitor");
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|
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var config_1 = require("./config");
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var api_web_1 = require("./server/api-web");
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|
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var version_1 = require("./version");
|
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|
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function setupShutdown() {
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if (config_1.ModelServerConfig.shutdownTimeoutVarianceMinutes > config_1.ModelServerConfig.shutdownTimeoutMinutes) {
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|
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|
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}
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|
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var tMs = (config_1.ModelServerConfig.shutdownTimeoutMinutes + tVar) * 60 * 1000;
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|
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console.log("----------------------------------------------------------------------------");
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|
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console.log(" The server will shut down in ".concat(performance_monitor_1.PerformanceMonitor.format(tMs), " to prevent slow performance."));
|
|
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|
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// } else {
|
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|
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|
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process.exit(0);
|
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|
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// }
|
|
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|
-
}, tMs);
|
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|
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}
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|
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|
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}
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|
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|
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(0, config_1.configureServer)();
|
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|
-
function startServer() {
|
|
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|
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var app = (0, express_1.default)();
|
|
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|
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app.use((0, compression_1.default)({
|
|
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|
-
level: 6, memLevel: 9, chunkSize: 16 * 16384,
|
|
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|
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filter: function (req, res) {
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|
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var ct = res.getHeader('Content-Type');
|
|
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|
-
if (typeof ct === 'string' && ct.indexOf('tar+gzip') > 0)
|
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|
-
return false;
|
|
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|
-
return true;
|
|
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|
-
}
|
|
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|
-
}));
|
|
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|
-
(0, api_web_1.initWebApi)(app);
|
|
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|
-
var port = process.env.port || config_1.ModelServerConfig.defaultPort;
|
|
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|
-
app.listen(port).setTimeout(config_1.ModelServerConfig.requestTimeoutMs);
|
|
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|
-
console.log("Mol* ModelServer ".concat(version_1.VERSION));
|
|
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|
-
console.log("");
|
|
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|
-
console.log("The server is running on port ".concat(port, "."));
|
|
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|
-
console.log("");
|
|
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|
-
}
|
|
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|
-
startServer();
|
|
63
|
-
if (config_1.ModelServerConfig.shutdownTimeoutMinutes > 0) {
|
|
64
|
-
setupShutdown();
|
|
65
|
-
}
|
|
66
|
-
//# sourceMappingURL=server.js.map
|
|
File without changes
|
|
@@ -1,82 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
// import { resolveJob } from './server/query';
|
|
3
|
-
// import * as fs from 'fs'
|
|
4
|
-
// import * as path from 'path'
|
|
5
|
-
// import { StructureCache } from './server/structure-wrapper';
|
|
6
|
-
// import { createJob } from './server/jobs';
|
|
7
|
-
// function wrapFile(fn: string) {
|
|
8
|
-
// const w = {
|
|
9
|
-
// open(this: any) {
|
|
10
|
-
// if (this.opened) return;
|
|
11
|
-
// this.file = fs.openSync(fn, 'w');
|
|
12
|
-
// this.opened = true;
|
|
13
|
-
// },
|
|
14
|
-
// writeBinary(this: any, data: Uint8Array) {
|
|
15
|
-
// this.open();
|
|
16
|
-
// fs.writeSync(this.file, Buffer.from(data));
|
|
17
|
-
// return true;
|
|
18
|
-
// },
|
|
19
|
-
// writeString(this: any, data: string) {
|
|
20
|
-
// this.open();
|
|
21
|
-
// fs.writeSync(this.file, data);
|
|
22
|
-
// return true;
|
|
23
|
-
// },
|
|
24
|
-
// end(this: any) {
|
|
25
|
-
// if (!this.opened || this.ended) return;
|
|
26
|
-
// fs.close(this.file, function () { });
|
|
27
|
-
// this.ended = true;
|
|
28
|
-
// },
|
|
29
|
-
// file: 0,
|
|
30
|
-
// ended: false,
|
|
31
|
-
// opened: false
|
|
32
|
-
// };
|
|
33
|
-
// return w;
|
|
34
|
-
// }
|
|
35
|
-
// export const basePath = path.join(__dirname, '..', '..', '..', '..')
|
|
36
|
-
// export const examplesPath = path.join(basePath, 'examples')
|
|
37
|
-
// export const outPath = path.join(basePath, 'build', 'test')
|
|
38
|
-
// if (!fs.existsSync(outPath)) fs.mkdirSync(outPath);
|
|
39
|
-
// async function run() {
|
|
40
|
-
// try {
|
|
41
|
-
// // const testFile = '1crn.cif'
|
|
42
|
-
// // const testFile = '1grm_updated.cif'
|
|
43
|
-
// // const testFile = 'C:/Projects/mol-star/molstar/build/test/in/1grm_updated.cif'
|
|
44
|
-
// // const request = createJob({
|
|
45
|
-
// // entryId: testFile,
|
|
46
|
-
// // queryName: 'full',
|
|
47
|
-
// // queryParams: { },
|
|
48
|
-
// // });
|
|
49
|
-
// const testFile = '1cbs_updated.cif'
|
|
50
|
-
// const request = createJob({
|
|
51
|
-
// entryId: path.join(examplesPath, testFile),
|
|
52
|
-
// queryName: 'full',
|
|
53
|
-
// queryParams: { }
|
|
54
|
-
// });
|
|
55
|
-
// // const request = createJob({
|
|
56
|
-
// // entryId: path.join(examplesPath, testFile),
|
|
57
|
-
// // queryName: 'atoms',
|
|
58
|
-
// // queryParams: {
|
|
59
|
-
// // atom_site: { label_comp_id: 'ALA' }
|
|
60
|
-
// // }
|
|
61
|
-
// // });
|
|
62
|
-
// // const request = createJob({
|
|
63
|
-
// // entryId: path.join(examplesPath, testFile),
|
|
64
|
-
// // queryName: 'residueInteraction',
|
|
65
|
-
// // queryParams: {
|
|
66
|
-
// // atom_site: { label_comp_id: 'REA' },
|
|
67
|
-
// // radius: 5
|
|
68
|
-
// // }
|
|
69
|
-
// // });
|
|
70
|
-
// const encoder = await resolveJob(request);
|
|
71
|
-
// const writer = wrapFile(path.join(outPath, testFile));
|
|
72
|
-
// // const writer = wrapFile(path.join(outPath, '1grm_test.cif'));
|
|
73
|
-
// encoder.writeTo(writer);
|
|
74
|
-
// writer.end();
|
|
75
|
-
// } catch (e) {
|
|
76
|
-
// console.error(e)
|
|
77
|
-
// } finally {
|
|
78
|
-
// StructureCache.expireAll();
|
|
79
|
-
// }
|
|
80
|
-
// }
|
|
81
|
-
// run();
|
|
82
|
-
//# sourceMappingURL=test.js.map
|
|
@@ -1,118 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
6
|
-
*/
|
|
7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
var tslib_1 = require("tslib");
|
|
9
|
-
var node_fetch_1 = (0, tslib_1.__importDefault)(require("node-fetch"));
|
|
10
|
-
var fs = (0, tslib_1.__importStar)(require("fs"));
|
|
11
|
-
var path = (0, tslib_1.__importStar)(require("path"));
|
|
12
|
-
var argparse = (0, tslib_1.__importStar)(require("argparse"));
|
|
13
|
-
var make_dir_1 = require("../../../mol-util/make-dir");
|
|
14
|
-
var now_1 = require("../../../mol-util/now");
|
|
15
|
-
var performance_monitor_1 = require("../../../mol-util/performance-monitor");
|
|
16
|
-
var cmdParser = new argparse.ArgumentParser({
|
|
17
|
-
add_help: true,
|
|
18
|
-
description: 'Download JSON data from PDBe API'
|
|
19
|
-
});
|
|
20
|
-
cmdParser.add_argument('--in', { help: 'Input folder', required: true });
|
|
21
|
-
cmdParser.add_argument('--out', { help: 'Output folder', required: true });
|
|
22
|
-
var cmdArgs = cmdParser.parse_args();
|
|
23
|
-
function getPDBid(name) {
|
|
24
|
-
var idx = name.indexOf('_');
|
|
25
|
-
if (idx < 0)
|
|
26
|
-
idx = name.indexOf('.');
|
|
27
|
-
return name.substr(0, idx).toLowerCase();
|
|
28
|
-
}
|
|
29
|
-
function findEntries() {
|
|
30
|
-
var files = fs.readdirSync(cmdArgs.in);
|
|
31
|
-
var cifTest = /\.cif$/;
|
|
32
|
-
var groups = new Map();
|
|
33
|
-
var keys = [];
|
|
34
|
-
for (var _i = 0, files_1 = files; _i < files_1.length; _i++) {
|
|
35
|
-
var f = files_1[_i];
|
|
36
|
-
if (!cifTest.test(f))
|
|
37
|
-
continue;
|
|
38
|
-
var id = getPDBid(f);
|
|
39
|
-
var groupId = "".concat(id[1]).concat(id[2]);
|
|
40
|
-
if (groups.has(groupId))
|
|
41
|
-
groups.get(groupId).push(id);
|
|
42
|
-
else {
|
|
43
|
-
keys.push(groupId);
|
|
44
|
-
groups.set(groupId, [id]);
|
|
45
|
-
}
|
|
46
|
-
}
|
|
47
|
-
var ret = [];
|
|
48
|
-
for (var _a = 0, keys_1 = keys; _a < keys_1.length; _a++) {
|
|
49
|
-
var key = keys_1[_a];
|
|
50
|
-
ret.push({ key: key, entries: groups.get(key) });
|
|
51
|
-
}
|
|
52
|
-
return ret;
|
|
53
|
-
}
|
|
54
|
-
function process() {
|
|
55
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
56
|
-
var entries, started, prog, _i, entries_1, e, ts, data, _a, _b, ee, query, _c, _d, e_1, time;
|
|
57
|
-
return (0, tslib_1.__generator)(this, function (_e) {
|
|
58
|
-
switch (_e.label) {
|
|
59
|
-
case 0:
|
|
60
|
-
entries = findEntries();
|
|
61
|
-
(0, make_dir_1.makeDir)(cmdArgs.out);
|
|
62
|
-
started = (0, now_1.now)();
|
|
63
|
-
prog = 0;
|
|
64
|
-
_i = 0, entries_1 = entries;
|
|
65
|
-
_e.label = 1;
|
|
66
|
-
case 1:
|
|
67
|
-
if (!(_i < entries_1.length)) return [3 /*break*/, 12];
|
|
68
|
-
e = entries_1[_i];
|
|
69
|
-
ts = (0, now_1.now)();
|
|
70
|
-
console.log("".concat(prog, "/").concat(entries.length, " ").concat(e.entries.length, " entries."));
|
|
71
|
-
data = Object.create(null);
|
|
72
|
-
_a = 0, _b = e.entries;
|
|
73
|
-
_e.label = 2;
|
|
74
|
-
case 2:
|
|
75
|
-
if (!(_a < _b.length)) return [3 /*break*/, 10];
|
|
76
|
-
ee = _b[_a];
|
|
77
|
-
return [4 /*yield*/, (0, node_fetch_1.default)("https://www.ebi.ac.uk/pdbe/api/validation/residuewise_outlier_summary/entry/".concat(ee))];
|
|
78
|
-
case 3:
|
|
79
|
-
query = _e.sent();
|
|
80
|
-
_e.label = 4;
|
|
81
|
-
case 4:
|
|
82
|
-
_e.trys.push([4, 8, , 9]);
|
|
83
|
-
if (!(query.status === 200)) return [3 /*break*/, 6];
|
|
84
|
-
_c = data;
|
|
85
|
-
_d = ee;
|
|
86
|
-
return [4 /*yield*/, query.json()];
|
|
87
|
-
case 5:
|
|
88
|
-
_c[_d] = (_e.sent())[ee] || {};
|
|
89
|
-
return [3 /*break*/, 7];
|
|
90
|
-
case 6:
|
|
91
|
-
console.error(ee, query.status);
|
|
92
|
-
_e.label = 7;
|
|
93
|
-
case 7: return [3 /*break*/, 9];
|
|
94
|
-
case 8:
|
|
95
|
-
e_1 = _e.sent();
|
|
96
|
-
console.error(ee, '' + e_1);
|
|
97
|
-
return [3 /*break*/, 9];
|
|
98
|
-
case 9:
|
|
99
|
-
_a++;
|
|
100
|
-
return [3 /*break*/, 2];
|
|
101
|
-
case 10:
|
|
102
|
-
// const query = await fetch(`https://www.ebi.ac.uk/pdbe/api/validation/residuewise_outlier_summary/entry`, { method: 'POST', body });
|
|
103
|
-
// console.log(query.status);
|
|
104
|
-
// const data = await query.text();
|
|
105
|
-
fs.writeFileSync(path.join(cmdArgs.out, e.key + '.json'), JSON.stringify(data));
|
|
106
|
-
time = (0, now_1.now)() - started;
|
|
107
|
-
console.log("".concat(++prog, "/").concat(entries.length, " in ").concat(performance_monitor_1.PerformanceMonitor.format(time), " (last ").concat(performance_monitor_1.PerformanceMonitor.format((0, now_1.now)() - ts), ", avg ").concat(performance_monitor_1.PerformanceMonitor.format(time / prog), ")"));
|
|
108
|
-
_e.label = 11;
|
|
109
|
-
case 11:
|
|
110
|
-
_i++;
|
|
111
|
-
return [3 /*break*/, 1];
|
|
112
|
-
case 12: return [2 /*return*/];
|
|
113
|
-
}
|
|
114
|
-
});
|
|
115
|
-
});
|
|
116
|
-
}
|
|
117
|
-
process();
|
|
118
|
-
//# sourceMappingURL=fetch-props-pdbe.js.map
|
|
@@ -1,7 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
5
|
-
*/
|
|
6
|
-
import { Response } from 'node-fetch';
|
|
7
|
-
export declare function fetchRetry(url: string, timeout: number, retryCount: number, onRetry?: () => void): Promise<Response>;
|