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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import { CifFrame } from '../../../mol-io/reader/cif/data-model';
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export declare function getFieldType(type: string, description: string, values?: string[], container?: string): Column;
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declare type Imports = Map<string, CifFrame[]>;
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export declare function generateSchema(frames: CifFrame[], imports?: Imports): Database;
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export {};
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@@ -1,456 +0,0 @@
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"use strict";
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/**
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* Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.generateSchema = exports.getFieldType = void 0;
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var tslib_1 = require("tslib");
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var schema_1 = require("./schema");
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var helper_1 = require("./helper");
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function getFieldType(type, description, values, container) {
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switch (type) {
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// mmCIF
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case 'code':
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case 'ucode':
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case 'line':
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case 'uline':
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case 'text':
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case 'boolean':
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return values && values.length ? (0, schema_1.EnumCol)(values, 'str', description) : (0, schema_1.StrCol)(description);
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case 'aliasname':
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case 'name':
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case 'idname':
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case 'any':
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case 'atcode':
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case 'fax':
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case 'phone':
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case 'code30':
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case 'seq-one-letter-code':
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case 'author':
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case 'orcid_id':
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case 'pdbx_PDB_obsoleted_db_id':
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case 'pdbx_related_db_id':
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case 'sequence_dep':
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case 'pdb_id':
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case 'emd_id':
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// todo, consider adding specialised fields
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case 'yyyy-mm-dd':
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case 'yyyy-mm-dd:hh:mm':
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case 'yyyy-mm-dd:hh:mm-flex':
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case 'int-range':
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case 'float-range':
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case 'binary':
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case 'operation_expression':
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case 'point_symmetry':
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case '4x3_matrix':
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case '3x4_matrices':
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case 'point_group':
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case 'point_group_helical':
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case 'symmetry_operation':
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case 'date_dep':
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case 'url':
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case 'symop':
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case 'exp_data_doi':
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case 'asym_id':
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return (0, schema_1.StrCol)(description);
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case 'int':
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|
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case 'non_negative_int':
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|
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case 'positive_int':
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|
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return values && values.length ? (0, schema_1.EnumCol)(values, 'int', description) : (0, schema_1.IntCol)(description);
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case 'float':
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return (0, schema_1.FloatCol)(description);
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case 'ec-type':
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|
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case 'ucode-alphanum-csv':
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|
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case 'id_list':
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return (0, schema_1.ListCol)('str', ',', description);
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case 'id_list_spc':
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return (0, schema_1.ListCol)('str', ' ', description);
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// cif
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case 'Text':
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case 'Code':
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case 'Complex':
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case 'Symop':
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case 'List':
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case 'List(Real,Real)':
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case 'List(Real,Real,Real,Real)':
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case 'Date':
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|
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case 'DateTime':
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|
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case 'Tag':
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|
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case 'Implied':
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|
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case 'Word':
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|
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return wrapContainer('str', ',', description, container);
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case 'Real':
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|
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return wrapContainer('float', ',', description, container);
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|
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case 'Integer':
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|
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return wrapContainer('int', ',', description, container);
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|
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}
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|
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console.log("unknown type '".concat(type, "'"));
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|
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return (0, schema_1.StrCol)(description);
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|
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}
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96
|
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exports.getFieldType = getFieldType;
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97
|
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function ColFromType(type, description) {
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|
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switch (type) {
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|
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case 'int': return (0, schema_1.IntCol)(description);
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case 'str': return (0, schema_1.StrCol)(description);
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case 'float': return (0, schema_1.FloatCol)(description);
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case 'coord': return (0, schema_1.CoordCol)(description);
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}
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}
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function wrapContainer(type, separator, description, container) {
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|
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return container && container === 'List' ? (0, schema_1.ListCol)(type, separator, description) : ColFromType(type, description);
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}
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|
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function getImportFrames(d, imports) {
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|
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var frames = [];
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|
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if (!('import' in d.categories))
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return frames;
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var importGet = (0, helper_1.parseImportGet)(d.categories['import'].getField('get').str(0));
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|
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var _loop_1 = function (g) {
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var file = g.file, save = g.save;
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|
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if (!file || !save) {
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console.warn("missing 'save' or 'file' for import in '".concat(d.header, "'"));
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|
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return "continue";
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}
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|
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var importFrames = imports.get(file);
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|
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if (!importFrames) {
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|
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console.warn("missing '".concat(file, "' entry in imports"));
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return "continue";
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|
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}
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|
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var importSave = importFrames.find(function (id) { return id.header.toLowerCase() === save.toLowerCase(); });
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|
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if (!importSave) {
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console.warn("missing '".concat(save, "' save frame in '").concat(file, "'"));
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return "continue";
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}
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frames.push(importSave);
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|
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};
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for (var _i = 0, importGet_1 = importGet; _i < importGet_1.length; _i++) {
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|
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var g = importGet_1[_i];
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|
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_loop_1(g);
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|
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}
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|
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return frames;
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|
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}
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|
137
|
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/** get field from given or linked category */
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138
|
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function getField(category, field, d, imports, ctx) {
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139
|
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var categories = ctx.categories, links = ctx.links;
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|
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var cat = d.categories[category];
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|
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if (cat) {
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|
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return cat.getField(field);
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|
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}
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|
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else if (d.header in links) {
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|
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var linkName = links[d.header];
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|
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if (linkName in categories) {
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|
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return getField(category, field, categories[linkName], imports, ctx);
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|
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}
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|
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else {
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150
|
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// console.log(`link '${linkName}' not found`)
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151
|
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}
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|
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}
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|
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else {
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|
-
var importFrames = getImportFrames(d, imports);
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155
|
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for (var _i = 0, importFrames_1 = importFrames; _i < importFrames_1.length; _i++) {
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156
|
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var idf = importFrames_1[_i];
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157
|
-
return getField(category, field, idf, imports, ctx);
|
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158
|
-
}
|
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159
|
-
}
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160
|
-
}
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161
|
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function getEnums(d, imports, ctx) {
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162
|
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var value = getField('item_enumeration', 'value', d, imports, ctx);
|
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163
|
-
var enums = [];
|
|
164
|
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if (value) {
|
|
165
|
-
for (var i = 0; i < value.rowCount; ++i) {
|
|
166
|
-
enums.push(value.str(i));
|
|
167
|
-
// console.log(value.str(i))
|
|
168
|
-
}
|
|
169
|
-
return enums;
|
|
170
|
-
}
|
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171
|
-
else {
|
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172
|
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// console.log(`item_enumeration.value not found for '${d.header}'`)
|
|
173
|
-
}
|
|
174
|
-
}
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|
175
|
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function getContainer(d, imports, ctx) {
|
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176
|
-
var value = getField('type', 'container', d, imports, ctx);
|
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177
|
-
return value ? value.str(0) : undefined;
|
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178
|
-
}
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|
179
|
-
function getCode(d, imports, ctx) {
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180
|
-
var code = getField('item_type', 'code', d, imports, ctx) || getField('type', 'contents', d, imports, ctx);
|
|
181
|
-
if (code) {
|
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182
|
-
return [code.str(0), getEnums(d, imports, ctx), getContainer(d, imports, ctx)];
|
|
183
|
-
}
|
|
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|
-
else {
|
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185
|
-
console.log("item_type.code or type.contents not found for '".concat(d.header, "'"));
|
|
186
|
-
}
|
|
187
|
-
}
|
|
188
|
-
function getSubCategory(d, imports, ctx) {
|
|
189
|
-
var value = getField('item_sub_category', 'id', d, imports, ctx);
|
|
190
|
-
if (value) {
|
|
191
|
-
return value.str(0);
|
|
192
|
-
}
|
|
193
|
-
}
|
|
194
|
-
function getDescription(d, imports, ctx) {
|
|
195
|
-
var value = getField('item_description', 'description', d, imports, ctx) || getField('description', 'text', d, imports, ctx);
|
|
196
|
-
if (value) {
|
|
197
|
-
// trim (after newlines) and remove references to square brackets
|
|
198
|
-
return value.str(0).trim()
|
|
199
|
-
.replace(/(\r\n|\r|\n)([ \t]+)/g, '\n')
|
|
200
|
-
.replace(/(\[[1-3]\])+ element/, 'elements')
|
|
201
|
-
.replace(/(\[[1-3]\])+/, '');
|
|
202
|
-
}
|
|
203
|
-
}
|
|
204
|
-
function getAliases(d, imports, ctx) {
|
|
205
|
-
var value = getField('item_aliases', 'alias_name', d, imports, ctx) || getField('alias', 'definition_id', d, imports, ctx);
|
|
206
|
-
return value ? value.toStringArray().map(function (v) { return v.substr(1); }) : undefined;
|
|
207
|
-
}
|
|
208
|
-
var reMatrixField = /\[[1-3]\]\[[1-3]\]/;
|
|
209
|
-
var reVectorField = /\[[1-3]\]/;
|
|
210
|
-
var FORCE_INT_FIELDS = [
|
|
211
|
-
'_atom_site.id',
|
|
212
|
-
'_atom_site.auth_seq_id',
|
|
213
|
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'_atom_site_anisotrop.id',
|
|
214
|
-
'_pdbx_struct_mod_residue.auth_seq_id',
|
|
215
|
-
'_struct_conf.beg_auth_seq_id',
|
|
216
|
-
'_struct_conf.end_auth_seq_id',
|
|
217
|
-
'_struct_conn.ptnr1_auth_seq_id',
|
|
218
|
-
'_struct_conn.ptnr2_auth_seq_id',
|
|
219
|
-
'_struct_sheet_range.beg_auth_seq_id',
|
|
220
|
-
'_struct_sheet_range.end_auth_seq_id',
|
|
221
|
-
];
|
|
222
|
-
/**
|
|
223
|
-
* Note that name and mapped name must share a prefix. This is not always the case in
|
|
224
|
-
* the cifCore dictionary, but for downstream code to work a container field with the
|
|
225
|
-
* same prefix as the member fields must be given here and in the field names filter
|
|
226
|
-
* list.
|
|
227
|
-
*/
|
|
228
|
-
var FORCE_MATRIX_FIELDS_MAP = {
|
|
229
|
-
'atom_site_aniso.u_11': 'u',
|
|
230
|
-
'atom_site_aniso.u_22': 'u',
|
|
231
|
-
'atom_site_aniso.u_33': 'u',
|
|
232
|
-
'atom_site_aniso.u_23': 'u',
|
|
233
|
-
'atom_site_aniso.u_13': 'u',
|
|
234
|
-
'atom_site_aniso.u_12': 'u',
|
|
235
|
-
};
|
|
236
|
-
var FORCE_MATRIX_FIELDS = Object.keys(FORCE_MATRIX_FIELDS_MAP);
|
|
237
|
-
var EXTRA_ALIASES = {
|
|
238
|
-
'atom_site_aniso.matrix_u': [
|
|
239
|
-
'atom_site_anisotrop_U',
|
|
240
|
-
'atom_site_aniso.U'
|
|
241
|
-
],
|
|
242
|
-
};
|
|
243
|
-
var COMMA_SEPARATED_LIST_FIELDS = [
|
|
244
|
-
'_atom_site.pdbx_struct_group_id',
|
|
245
|
-
'_chem_comp.mon_nstd_parent_comp_id',
|
|
246
|
-
'_diffrn_radiation.pdbx_wavelength_list',
|
|
247
|
-
'_diffrn_source.pdbx_wavelength_list',
|
|
248
|
-
'_em_diffraction.tilt_angle_list',
|
|
249
|
-
'_em_entity_assembly.entity_id_list',
|
|
250
|
-
'_entity.pdbx_description',
|
|
251
|
-
'_entity.pdbx_ec',
|
|
252
|
-
'_entity_poly.pdbx_strand_id',
|
|
253
|
-
'_entity_src_gen.pdbx_gene_src_gene',
|
|
254
|
-
'_pdbx_depui_entry_details.experimental_methods',
|
|
255
|
-
'_pdbx_depui_entry_details.requested_accession_types',
|
|
256
|
-
'_pdbx_soln_scatter_model.software_list',
|
|
257
|
-
'_pdbx_soln_scatter_model.software_author_list',
|
|
258
|
-
'_pdbx_soln_scatter_model.entry_fitting_list',
|
|
259
|
-
'_pdbx_struct_assembly_gen.entity_inst_id',
|
|
260
|
-
'_pdbx_struct_assembly_gen.asym_id_list',
|
|
261
|
-
'_pdbx_struct_assembly_gen.auth_asym_id_list',
|
|
262
|
-
'_pdbx_struct_assembly_gen_depositor_info.asym_id_list',
|
|
263
|
-
'_pdbx_struct_assembly_gen_depositor_info.chain_id_list',
|
|
264
|
-
'_pdbx_struct_group_list.group_enumeration_type',
|
|
265
|
-
'_reflns.pdbx_diffrn_id',
|
|
266
|
-
'_refine.pdbx_diffrn_id',
|
|
267
|
-
'_reflns_shell.pdbx_diffrn_id',
|
|
268
|
-
'_struct_keywords.text',
|
|
269
|
-
];
|
|
270
|
-
var SPACE_SEPARATED_LIST_FIELDS = [
|
|
271
|
-
'_chem_comp.pdbx_subcomponent_list',
|
|
272
|
-
'_pdbx_soln_scatter.data_reduction_software_list',
|
|
273
|
-
'_pdbx_soln_scatter.data_analysis_software_list', // SCTPL5 GNOM
|
|
274
|
-
];
|
|
275
|
-
var SEMICOLON_SEPARATED_LIST_FIELDS = [
|
|
276
|
-
'_chem_comp.pdbx_synonyms' // GLYCERIN; PROPANE-1,2,3-TRIOL
|
|
277
|
-
];
|
|
278
|
-
/**
|
|
279
|
-
* Useful when a dictionary extension will add enum values to an existing dictionary.
|
|
280
|
-
* By adding them here, the dictionary extension can be tested before the added enum
|
|
281
|
-
* values are available in the existing dictionary.
|
|
282
|
-
*/
|
|
283
|
-
var EXTRA_ENUM_VALUES = {};
|
|
284
|
-
function generateSchema(frames, imports) {
|
|
285
|
-
if (imports === void 0) { imports = new Map(); }
|
|
286
|
-
var tables = {};
|
|
287
|
-
var aliases = (0, tslib_1.__assign)({}, EXTRA_ALIASES);
|
|
288
|
-
var categories = {};
|
|
289
|
-
var links = {};
|
|
290
|
-
var ctx = { categories: categories, links: links };
|
|
291
|
-
// get category metadata
|
|
292
|
-
frames.forEach(function (d) {
|
|
293
|
-
// category definitions in mmCIF start with '_' and don't include a '.'
|
|
294
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// category definitions in cifCore don't include a '.'
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295
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if (d.header[0] === '_' || d.header.includes('.'))
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return;
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297
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var categoryName = d.header.toLowerCase();
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var descriptionField;
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var categoryKeyNames = new Set();
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if ('category' in d.categories && 'category_key' in d.categories) {
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var category = d.categories['category'];
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var categoryKey = d.categories['category_key'];
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if (categoryKey) {
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var categoryKey_names = categoryKey.getField('name');
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if (categoryKey_names) {
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for (var i = 0, il = categoryKey_names.rowCount; i < il; ++i) {
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categoryKeyNames.add(categoryKey_names.str(i));
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}
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}
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}
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descriptionField = category.getField('description');
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if (categoryKeyNames.size === 0) {
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console.log("no key given for category '".concat(categoryName, "'"));
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}
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}
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if ('description' in d.categories) {
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descriptionField = d.categories['description'].getField('text');
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}
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var description = '';
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if (descriptionField) {
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description = descriptionField.str(0).trim()
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.replace(/(\r\n|\r|\n)([ \t]+)/g, '\n'); // remove padding after newlines
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}
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else {
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console.log("no description given for category '".concat(categoryName, "'"));
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}
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328
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tables[categoryName] = { description: description, key: categoryKeyNames, columns: {} };
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329
|
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// console.log('++++++++++++++++++++++++++++++++++++++++++')
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// console.log('name', categoryName)
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|
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// console.log('desc', description)
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|
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// console.log('key', categoryKeyNames)
|
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333
|
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});
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|
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// build list of links between categories
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335
|
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frames.forEach(function (d) {
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336
|
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if (d.header[0] !== '_' && !d.header.includes('.'))
|
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337
|
-
return;
|
|
338
|
-
categories[d.header] = d;
|
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339
|
-
var item_linked = d.categories['item_linked'];
|
|
340
|
-
if (item_linked) {
|
|
341
|
-
var child_name = item_linked.getField('child_name');
|
|
342
|
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var parent_name = item_linked.getField('parent_name');
|
|
343
|
-
if (child_name && parent_name) {
|
|
344
|
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for (var i = 0; i < item_linked.rowCount; ++i) {
|
|
345
|
-
var childName = child_name.str(i);
|
|
346
|
-
var parentName = parent_name.str(i);
|
|
347
|
-
if (childName in links && links[childName] !== parentName) {
|
|
348
|
-
console.log("".concat(childName, " linked to ").concat(links[childName], ", ignoring link to ").concat(parentName));
|
|
349
|
-
}
|
|
350
|
-
links[childName] = parentName;
|
|
351
|
-
}
|
|
352
|
-
}
|
|
353
|
-
}
|
|
354
|
-
});
|
|
355
|
-
// get field data
|
|
356
|
-
Object.keys(categories).forEach(function (fullName) {
|
|
357
|
-
var _a;
|
|
358
|
-
var d = categories[fullName];
|
|
359
|
-
if (!d) {
|
|
360
|
-
console.log("'".concat(fullName, "' not found, moving on"));
|
|
361
|
-
return;
|
|
362
|
-
}
|
|
363
|
-
var categoryName = d.header.substring(d.header[0] === '_' ? 1 : 0, d.header.indexOf('.'));
|
|
364
|
-
var itemName = d.header.substring(d.header.indexOf('.') + 1);
|
|
365
|
-
var fields;
|
|
366
|
-
if (categoryName in tables) {
|
|
367
|
-
fields = tables[categoryName].columns;
|
|
368
|
-
tables[categoryName].key.add(itemName);
|
|
369
|
-
}
|
|
370
|
-
else if (categoryName.toLowerCase() in tables) {
|
|
371
|
-
// take case from category name in 'field' data as it is better if data is from cif dictionaries
|
|
372
|
-
tables[categoryName] = tables[categoryName.toLowerCase()];
|
|
373
|
-
fields = tables[categoryName].columns;
|
|
374
|
-
}
|
|
375
|
-
else {
|
|
376
|
-
console.log("category '".concat(categoryName, "' has no metadata"));
|
|
377
|
-
fields = {};
|
|
378
|
-
tables[categoryName] = {
|
|
379
|
-
description: '',
|
|
380
|
-
key: new Set(),
|
|
381
|
-
columns: fields
|
|
382
|
-
};
|
|
383
|
-
}
|
|
384
|
-
var itemAliases = getAliases(d, imports, ctx);
|
|
385
|
-
if (itemAliases)
|
|
386
|
-
aliases["".concat(categoryName, ".").concat(itemName)] = itemAliases;
|
|
387
|
-
var description = getDescription(d, imports, ctx) || '';
|
|
388
|
-
// need to use regex to check for matrix or vector items
|
|
389
|
-
// as sub_category assignment is missing for some entries
|
|
390
|
-
var subCategory = getSubCategory(d, imports, ctx);
|
|
391
|
-
if (subCategory === 'cartesian_coordinate' || subCategory === 'fractional_coordinate') {
|
|
392
|
-
fields[itemName] = (0, schema_1.CoordCol)(description);
|
|
393
|
-
}
|
|
394
|
-
else if (FORCE_INT_FIELDS.includes(d.header)) {
|
|
395
|
-
fields[itemName] = (0, schema_1.IntCol)(description);
|
|
396
|
-
console.log("forcing int: ".concat(d.header));
|
|
397
|
-
}
|
|
398
|
-
else if (FORCE_MATRIX_FIELDS.includes(d.header)) {
|
|
399
|
-
fields[itemName] = (0, schema_1.FloatCol)(description);
|
|
400
|
-
fields[FORCE_MATRIX_FIELDS_MAP[d.header]] = (0, schema_1.MatrixCol)(3, 3, description);
|
|
401
|
-
console.log("forcing matrix: ".concat(d.header));
|
|
402
|
-
}
|
|
403
|
-
else if (subCategory === 'matrix') {
|
|
404
|
-
fields[itemName.replace(reMatrixField, '')] = (0, schema_1.MatrixCol)(3, 3, description);
|
|
405
|
-
}
|
|
406
|
-
else if (subCategory === 'vector') {
|
|
407
|
-
fields[itemName.replace(reVectorField, '')] = (0, schema_1.VectorCol)(3, description);
|
|
408
|
-
}
|
|
409
|
-
else {
|
|
410
|
-
if (itemName.match(reMatrixField)) {
|
|
411
|
-
fields[itemName.replace(reMatrixField, '')] = (0, schema_1.MatrixCol)(3, 3, description);
|
|
412
|
-
console.log("".concat(d.header, " should have 'matrix' _item_sub_category.id"));
|
|
413
|
-
}
|
|
414
|
-
else if (itemName.match(reVectorField)) {
|
|
415
|
-
fields[itemName.replace(reVectorField, '')] = (0, schema_1.VectorCol)(3, description);
|
|
416
|
-
console.log("".concat(d.header, " should have 'vector' _item_sub_category.id"));
|
|
417
|
-
}
|
|
418
|
-
else {
|
|
419
|
-
var code = getCode(d, imports, ctx);
|
|
420
|
-
if (code) {
|
|
421
|
-
var fieldType = getFieldType(code[0], description, code[1], code[2]);
|
|
422
|
-
if (fieldType.type === 'str') {
|
|
423
|
-
if (COMMA_SEPARATED_LIST_FIELDS.includes(d.header)) {
|
|
424
|
-
fieldType = (0, schema_1.ListCol)('str', ',', description);
|
|
425
|
-
console.log("forcing comma separated: ".concat(d.header));
|
|
426
|
-
}
|
|
427
|
-
else if (SPACE_SEPARATED_LIST_FIELDS.includes(d.header)) {
|
|
428
|
-
fieldType = (0, schema_1.ListCol)('str', ' ', description);
|
|
429
|
-
console.log("forcing space separated: ".concat(d.header));
|
|
430
|
-
}
|
|
431
|
-
else if (SEMICOLON_SEPARATED_LIST_FIELDS.includes(d.header)) {
|
|
432
|
-
fieldType = (0, schema_1.ListCol)('str', ';', description);
|
|
433
|
-
console.log("forcing space separated: ".concat(d.header));
|
|
434
|
-
}
|
|
435
|
-
}
|
|
436
|
-
if (d.header in EXTRA_ENUM_VALUES) {
|
|
437
|
-
if (fieldType.type === 'enum') {
|
|
438
|
-
(_a = fieldType.values).push.apply(_a, EXTRA_ENUM_VALUES[d.header]);
|
|
439
|
-
}
|
|
440
|
-
else {
|
|
441
|
-
console.warn("expected enum: ".concat(d.header));
|
|
442
|
-
}
|
|
443
|
-
}
|
|
444
|
-
fields[itemName] = fieldType;
|
|
445
|
-
}
|
|
446
|
-
else {
|
|
447
|
-
fields[itemName] = (0, schema_1.StrCol)(description);
|
|
448
|
-
// console.log(`could not determine code for '${d.header}'`)
|
|
449
|
-
}
|
|
450
|
-
}
|
|
451
|
-
}
|
|
452
|
-
});
|
|
453
|
-
return { tables: tables, aliases: aliases };
|
|
454
|
-
}
|
|
455
|
-
exports.generateSchema = generateSchema;
|
|
456
|
-
//# sourceMappingURL=cif-dic.js.map
|
|
@@ -1,7 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
|
-
*/
|
|
6
|
-
import { Database, Filter } from './schema';
|
|
7
|
-
export declare function generate(name: string, info: string, schema: Database, fields: Filter | undefined, moldataImportPath: string, addAliases: boolean): string;
|
|
@@ -1,158 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
|
-
*/
|
|
7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
exports.generate = void 0;
|
|
9
|
-
var string_1 = require("../../../mol-util/string");
|
|
10
|
-
var schema_1 = require("../../../mol-io/reader/cif/schema");
|
|
11
|
-
function header(name, info, moldataImportPath) {
|
|
12
|
-
return "/**\n * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.\n *\n * Code-generated '".concat(name, "' schema file. ").concat(info, "\n *\n * @author molstar/ciftools package\n */\n\nimport { Database, Column } from '").concat(moldataImportPath, "/db';\n\nimport Schema = Column.Schema;");
|
|
13
|
-
}
|
|
14
|
-
function footer(name) {
|
|
15
|
-
return "\nexport type ".concat(name, "_Schema = typeof ").concat(name, "_Schema;\nexport interface ").concat(name, "_Database extends Database<").concat(name, "_Schema> {};");
|
|
16
|
-
}
|
|
17
|
-
function getTypeShorthands(schema, fields) {
|
|
18
|
-
var types = new Set();
|
|
19
|
-
Object.keys(schema.tables).forEach(function (table) {
|
|
20
|
-
if (fields && !fields[table])
|
|
21
|
-
return;
|
|
22
|
-
var columns = schema.tables[table].columns;
|
|
23
|
-
Object.keys(columns).forEach(function (columnName) {
|
|
24
|
-
if (fields && !fields[table][columnName])
|
|
25
|
-
return;
|
|
26
|
-
types.add(schema.tables[table].columns[columnName].type);
|
|
27
|
-
});
|
|
28
|
-
});
|
|
29
|
-
var shorthands = [];
|
|
30
|
-
types.forEach(function (type) {
|
|
31
|
-
switch (type) {
|
|
32
|
-
case 'str':
|
|
33
|
-
shorthands.push('const str = Schema.str;');
|
|
34
|
-
break;
|
|
35
|
-
case 'int':
|
|
36
|
-
shorthands.push('const int = Schema.int;');
|
|
37
|
-
break;
|
|
38
|
-
case 'float':
|
|
39
|
-
shorthands.push('const float = Schema.float;');
|
|
40
|
-
break;
|
|
41
|
-
case 'coord':
|
|
42
|
-
shorthands.push('const coord = Schema.coord;');
|
|
43
|
-
break;
|
|
44
|
-
case 'enum':
|
|
45
|
-
shorthands.push('const Aliased = Schema.Aliased;');
|
|
46
|
-
break;
|
|
47
|
-
case 'matrix':
|
|
48
|
-
shorthands.push('const Matrix = Schema.Matrix;');
|
|
49
|
-
break;
|
|
50
|
-
case 'vector':
|
|
51
|
-
shorthands.push('const Vector = Schema.Vector;');
|
|
52
|
-
break;
|
|
53
|
-
case 'list':
|
|
54
|
-
shorthands.push('const List = Schema.List;');
|
|
55
|
-
break;
|
|
56
|
-
}
|
|
57
|
-
});
|
|
58
|
-
return shorthands.join('\n');
|
|
59
|
-
}
|
|
60
|
-
function getTypeDef(c) {
|
|
61
|
-
switch (c.type) {
|
|
62
|
-
case 'str': return 'str';
|
|
63
|
-
case 'int': return 'int';
|
|
64
|
-
case 'float': return 'float';
|
|
65
|
-
case 'coord': return 'coord';
|
|
66
|
-
case 'enum':
|
|
67
|
-
return "Aliased<'".concat(c.values.map(function (v) { return v.replace(/'/g, '\\\''); }).join("' | '"), "'>(").concat(c.subType, ")");
|
|
68
|
-
case 'matrix':
|
|
69
|
-
return "Matrix(".concat(c.rows, ", ").concat(c.columns, ")");
|
|
70
|
-
case 'vector':
|
|
71
|
-
return "Vector(".concat(c.length, ")");
|
|
72
|
-
case 'list':
|
|
73
|
-
if (c.subType === 'int') {
|
|
74
|
-
return "List('".concat(c.separator, "', x => parseInt(x, 10))");
|
|
75
|
-
}
|
|
76
|
-
else if (c.subType === 'float' || c.subType === 'coord') {
|
|
77
|
-
return "List('".concat(c.separator, "', x => parseFloat(x))");
|
|
78
|
-
}
|
|
79
|
-
else {
|
|
80
|
-
return "List('".concat(c.separator, "', x => x)");
|
|
81
|
-
}
|
|
82
|
-
}
|
|
83
|
-
}
|
|
84
|
-
var reSafePropertyName = /^[a-zA-Z_$][0-9a-zA-Z_$]*$/;
|
|
85
|
-
function safePropertyString(name) { return name.match(reSafePropertyName) ? name : "'".concat(name, "'"); }
|
|
86
|
-
function doc(description, spacesCount) {
|
|
87
|
-
var spaces = ' '.repeat(spacesCount);
|
|
88
|
-
return [
|
|
89
|
-
"".concat(spaces, "/**"),
|
|
90
|
-
"".concat((0, string_1.indentString)(description, 1, "".concat(spaces, " * "))).replace(/ +\n/g, '\n'),
|
|
91
|
-
"".concat(spaces, " */")
|
|
92
|
-
].join('\n');
|
|
93
|
-
}
|
|
94
|
-
function generate(name, info, schema, fields, moldataImportPath, addAliases) {
|
|
95
|
-
var codeLines = [];
|
|
96
|
-
if (fields) {
|
|
97
|
-
Object.keys(fields).forEach(function (table) {
|
|
98
|
-
if (table in schema.tables) {
|
|
99
|
-
var schemaTable_1 = schema.tables[table];
|
|
100
|
-
Object.keys(fields[table]).forEach(function (column) {
|
|
101
|
-
if (!(column in schemaTable_1.columns)) {
|
|
102
|
-
console.log("filter field '".concat(table, ".").concat(column, "' not found in schema"));
|
|
103
|
-
}
|
|
104
|
-
});
|
|
105
|
-
}
|
|
106
|
-
else {
|
|
107
|
-
console.log("filter category '".concat(table, "' not found in schema"));
|
|
108
|
-
}
|
|
109
|
-
});
|
|
110
|
-
}
|
|
111
|
-
codeLines.push("export const ".concat(name, "_Schema = {"));
|
|
112
|
-
Object.keys(schema.tables).forEach(function (table) {
|
|
113
|
-
if (fields && !fields[table])
|
|
114
|
-
return;
|
|
115
|
-
var _a = schema.tables[table], description = _a.description, columns = _a.columns;
|
|
116
|
-
if (description)
|
|
117
|
-
codeLines.push(doc(description, 4));
|
|
118
|
-
codeLines.push(" ".concat(safePropertyString(table), ": {"));
|
|
119
|
-
Object.keys(columns).forEach(function (columnName) {
|
|
120
|
-
if (fields && !fields[table][columnName])
|
|
121
|
-
return;
|
|
122
|
-
var c = columns[columnName];
|
|
123
|
-
var typeDef = getTypeDef(c);
|
|
124
|
-
if (c.description)
|
|
125
|
-
codeLines.push(doc(c.description, 8));
|
|
126
|
-
codeLines.push(" ".concat(safePropertyString(columnName), ": ").concat(typeDef, ","));
|
|
127
|
-
});
|
|
128
|
-
codeLines.push(' },');
|
|
129
|
-
});
|
|
130
|
-
codeLines.push('};');
|
|
131
|
-
if (addAliases) {
|
|
132
|
-
codeLines.push('');
|
|
133
|
-
codeLines.push("export const ".concat(name, "_Aliases = {"));
|
|
134
|
-
Object.keys(schema.aliases).forEach(function (path) {
|
|
135
|
-
var _a = path.split('.'), table = _a[0], columnName = _a[1];
|
|
136
|
-
if (fields && !fields[table])
|
|
137
|
-
return;
|
|
138
|
-
if (fields && !fields[table][columnName])
|
|
139
|
-
return;
|
|
140
|
-
var filteredAliases = new Set();
|
|
141
|
-
schema.aliases[path].forEach(function (p) {
|
|
142
|
-
if (!schema_1.FieldPath.equal(p, path))
|
|
143
|
-
filteredAliases.add(schema_1.FieldPath.canonical(p));
|
|
144
|
-
});
|
|
145
|
-
if (filteredAliases.size === 0)
|
|
146
|
-
return;
|
|
147
|
-
codeLines.push(" ".concat(safePropertyString(path), ": ["));
|
|
148
|
-
filteredAliases.forEach(function (alias) {
|
|
149
|
-
codeLines.push(" '".concat(alias, "',"));
|
|
150
|
-
});
|
|
151
|
-
codeLines.push(' ],');
|
|
152
|
-
});
|
|
153
|
-
codeLines.push('};');
|
|
154
|
-
}
|
|
155
|
-
return "".concat(header(name, info, moldataImportPath), "\n\n").concat(getTypeShorthands(schema, fields), "\n\n").concat(codeLines.join('\n'), "\n").concat(footer(name));
|
|
156
|
-
}
|
|
157
|
-
exports.generate = generate;
|
|
158
|
-
//# sourceMappingURL=generate.js.map
|
|
@@ -1,10 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
|
-
*/
|
|
6
|
-
export declare type Import = {
|
|
7
|
-
save?: string;
|
|
8
|
-
file?: string;
|
|
9
|
-
};
|
|
10
|
-
export declare function parseImportGet(s: string): Import[];
|
|
@@ -1,22 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
|
-
*/
|
|
7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
exports.parseImportGet = void 0;
|
|
9
|
-
function parseImportGet(s) {
|
|
10
|
-
// [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c0 'file':templ_enum.cif}]
|
|
11
|
-
// [{"file":'templ_enum.cif' "save":'H_M_ref'}]
|
|
12
|
-
return s.trim().substring(2, s.length - 2).split(/}[ \n\t]*{/g).map(function (s) {
|
|
13
|
-
var save = s.match(/('save'|"save"):([^ \t\n{}]+)/);
|
|
14
|
-
var file = s.match(/('file'|"file"):([^ \t\n{}]+)/);
|
|
15
|
-
return {
|
|
16
|
-
save: save ? save[0].substr(7).replace(/['"]/g, '') : undefined,
|
|
17
|
-
file: file ? file[0].substr(7).replace(/['"]/g, '') : undefined
|
|
18
|
-
};
|
|
19
|
-
});
|
|
20
|
-
}
|
|
21
|
-
exports.parseImportGet = parseImportGet;
|
|
22
|
-
//# sourceMappingURL=helper.js.map
|