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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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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7
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*/
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8
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Object.defineProperty(exports, "__esModule", { value: true });
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9
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exports.structureQuery = exports.Types = void 0;
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var tslib_1 = require("tslib");
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var type_1 = require("../type");
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var Core = (0, tslib_1.__importStar)(require("./core"));
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var symbol_1 = require("../symbol");
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var helpers_1 = require("../helpers");
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var Types;
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(function (Types) {
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Types.ElementSymbol = type_1.Type.Value('Structure', 'ElementSymbol');
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Types.AtomName = type_1.Type.Value('Structure', 'AtomName');
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Types.BondFlag = type_1.Type.OneOf('Structure', 'BondFlag', type_1.Type.Str, ['covalent', 'metallic', 'ion', 'hydrogen', 'sulfide', 'computed', 'aromatic']);
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Types.BondFlags = Core.Types.Flags(Types.BondFlag, 'BondFlags');
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Types.SecondaryStructureFlag = type_1.Type.OneOf('Structure', 'SecondaryStructureFlag', type_1.Type.Str, ['alpha', 'beta', '3-10', 'pi', 'sheet', 'strand', 'helix', 'turn', 'none']);
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Types.SecondaryStructureFlags = Core.Types.Flags(Types.SecondaryStructureFlag, 'SecondaryStructureFlag');
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Types.RingFingerprint = type_1.Type.Value('Structure', 'RingFingerprint');
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Types.EntityType = type_1.Type.OneOf('Structure', 'EntityType', type_1.Type.Str, ['polymer', 'non-polymer', 'water', 'branched']);
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Types.EntitySubtype = type_1.Type.OneOf('Structure', 'EntitySubtype', type_1.Type.Str, ['other', 'polypeptide(D)', 'polypeptide(L)', 'polydeoxyribonucleotide', 'polyribonucleotide', 'polydeoxyribonucleotide/polyribonucleotide hybrid', 'cyclic-pseudo-peptide', 'peptide nucleic acid', 'oligosaccharide']);
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Types.ObjectPrimitive = type_1.Type.OneOf('Structure', 'ObjectPrimitive', type_1.Type.Str, ['atomistic', 'sphere', 'gaussian', 'other']);
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Types.ResidueId = type_1.Type.Value('Structure', 'ResidueId');
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Types.ElementSet = type_1.Type.Value('Structure', 'ElementSet');
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29
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Types.ElementSelection = type_1.Type.Value('Structure', 'ElementSelection');
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Types.ElementReference = type_1.Type.Value('Structure', 'ElementReference');
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Types.ElementSelectionQuery = Core.Types.Fn(Types.ElementSelection, 'ElementSelectionQuery');
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32
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})(Types = exports.Types || (exports.Types = {}));
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var type = {
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'@header': 'Types',
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35
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elementSymbol: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({ 0: (0, symbol_1.Argument)(type_1.Type.Str) }), Types.ElementSymbol, 'Create element symbol representation from a string value.'),
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atomName: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({ 0: (0, symbol_1.Argument)(type_1.Type.AnyValue) }), Types.AtomName, 'Convert a value to an atom name.'),
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entityType: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({ 0: (0, symbol_1.Argument)(Types.EntityType) }), Types.EntityType, "Create normalized representation of entity type: ".concat(type_1.Type.oneOfValues(Types.EntityType).join(', '), ".")),
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38
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bondFlags: (0, helpers_1.symbol)(symbol_1.Arguments.List(Types.BondFlag), Types.BondFlags, "Create bond flags representation from a list of strings. Allowed flags: ".concat(type_1.Type.oneOfValues(Types.BondFlag).join(', '), ".")),
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39
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ringFingerprint: (0, helpers_1.symbol)(symbol_1.Arguments.List(Types.ElementSymbol, { nonEmpty: true }), Types.RingFingerprint, 'Create ring fingerprint from the supplied atom element list.'),
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40
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secondaryStructureFlags: (0, helpers_1.symbol)(symbol_1.Arguments.List(Types.SecondaryStructureFlag), Types.SecondaryStructureFlags, "Create secondary structure flags representation from a list of strings. Allowed flags: ".concat(type_1.Type.oneOfValues(Types.SecondaryStructureFlag).join(', '), ".")),
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authResidueId: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(type_1.Type.Str, { description: 'auth_asym_id' }),
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1: (0, symbol_1.Argument)(type_1.Type.Num, { description: 'auth_seq_id' }),
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2: (0, symbol_1.Argument)(type_1.Type.Str, { description: 'pdbx_PDB_ins_code', isOptional: true })
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}), Types.ResidueId, "Residue identifier based on \"auth_\" annotation."),
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labelResidueId: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(type_1.Type.Str, { description: 'label_entity_id' }),
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1: (0, symbol_1.Argument)(type_1.Type.Str, { description: 'label_asym_id' }),
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2: (0, symbol_1.Argument)(type_1.Type.Num, { description: 'label_seq_id' }),
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3: (0, symbol_1.Argument)(type_1.Type.Str, { description: 'pdbx_PDB_ins_code', isOptional: true })
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}), Types.ResidueId, "Residue identifier based on mmCIF's \"label_\" annotation.")
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};
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var slot = {
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'@header': 'Iteration Slots',
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element: (0, helpers_1.symbol)(symbol_1.Arguments.None, Types.ElementReference, 'A reference to the current element.'),
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elementSetReduce: (0, helpers_1.symbol)(symbol_1.Arguments.None, type_1.Type.Variable('a', type_1.Type.AnyValue, true), 'Current value of the element set reducer.')
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};
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var generator = {
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'@header': 'Generators',
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all: (0, helpers_1.symbol)(symbol_1.Arguments.None, Types.ElementSelectionQuery, 'The entire structure.'),
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atomGroups: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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'entity-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom of every entity' }),
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'chain-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom of every chain' }),
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'residue-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom every residue' }),
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'atom-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true }),
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'group-by': (0, symbol_1.Argument)(type_1.Type.Any, { isOptional: true, defaultValue: "atom-key", description: 'Group atoms to sets based on this property. Default: each atom has its own set' }),
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}), Types.ElementSelectionQuery, 'Return all atoms for which the tests are satisfied, grouped into sets.'),
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bondedAtomicPairs: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: 'true for covalent bonds', description: 'Test each bond with this predicate. Each bond is visited twice with swapped atom order.' }),
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// TODO: shoud we support this or just use queryEach to get similar behavior
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// 'group-by': Argument(Type.Any, { isOptional: true, defaultValue: ``, description: 'Group the bonds using the privided value' }),
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}), Types.ElementSelectionQuery, 'Return all pairs of atoms for which the test is satisfied.'),
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rings: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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'fingerprint': (0, symbol_1.Argument)(Types.RingFingerprint, { isOptional: true }),
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'only-aromatic': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: false }),
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}), Types.ElementSelectionQuery, 'Return all rings or those with the specified fingerprint and/or only aromatic rings.'),
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queryInSelection: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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query: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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'in-complement': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: false })
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}), Types.ElementSelectionQuery, 'Executes query only on atoms that are in the source selection.'),
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empty: (0, helpers_1.symbol)(symbol_1.Arguments.None, Types.ElementSelectionQuery, 'Nada.'),
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};
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var modifier = {
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'@header': 'Selection Modifications',
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queryEach: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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query: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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}), Types.ElementSelectionQuery, 'Query every atom set in the input selection separately.'),
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intersectBy: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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by: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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}), Types.ElementSelectionQuery, 'Intersect each atom set from the first sequence from atoms in the second one.'),
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exceptBy: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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by: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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}), Types.ElementSelectionQuery, "Remove all atoms from 'selection' that occur in 'by'."),
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unionBy: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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by: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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101
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}), Types.ElementSelectionQuery, 'For each atom set A in the orginal sequence, combine all atoms sets in the target selection that intersect with A.'),
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union: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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104
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}), Types.ElementSelectionQuery, 'Collects all atom sets in the sequence into a single atom set.'),
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105
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cluster: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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'min-distance': (0, symbol_1.Argument)(type_1.Type.Num, { isOptional: true, defaultValue: 0 }),
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108
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'max-distance': (0, symbol_1.Argument)(type_1.Type.Num),
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'min-size': (0, symbol_1.Argument)(type_1.Type.Num, { description: 'Minimal number of sets to merge, must be at least 2', isOptional: true, defaultValue: 2 }),
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'max-size': (0, symbol_1.Argument)(type_1.Type.Num, { description: 'Maximal number of sets to merge, if not set, no limit', isOptional: true }),
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111
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}), Types.ElementSelectionQuery, 'Combines atom sets that have mutual distance in the interval [min-radius, max-radius]. Minimum/maximum size determines how many atom sets can be combined.'),
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112
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includeSurroundings: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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113
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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114
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radius: (0, symbol_1.Argument)(type_1.Type.Num),
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115
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'atom-radius': (0, symbol_1.Argument)(type_1.Type.Num, { isOptional: true, defaultValue: 0, description: 'Value added to each atom before the distance check, for example VDW radius. Using this argument is computationally demanding.' }),
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116
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'as-whole-residues': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true })
|
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117
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}), Types.ElementSelectionQuery, 'For each atom set in the selection, include all surrouding atoms/residues that are within the specified radius.'),
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118
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surroundingLigands: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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119
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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120
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radius: (0, symbol_1.Argument)(type_1.Type.Num),
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121
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'include-water': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true })
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122
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}), Types.ElementSelectionQuery, 'Find all ligands components around the source query.'),
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123
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includeConnected: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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124
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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125
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'bond-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: 'true for covalent bonds' }),
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126
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'layer-count': (0, symbol_1.Argument)(type_1.Type.Num, { isOptional: true, defaultValue: 1, description: 'Number of bonded layers to include.' }),
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127
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'fixed-point': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: false, description: 'Continue adding layers as long as new connections exist.' }),
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128
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'as-whole-residues': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true })
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129
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}), Types.ElementSelectionQuery, 'Pick all atom sets that are connected to the target.'),
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130
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wholeResidues: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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131
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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132
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}), Types.ElementSelectionQuery, 'Expand the selection to whole residues.'),
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133
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expandProperty: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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134
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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135
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property: (0, symbol_1.Argument)(type_1.Type.AnyValue)
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136
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}), Types.ElementSelectionQuery, 'To each atom set in the selection, add all atoms that have the same property value that was already present in the set.')
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137
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};
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138
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var filter = {
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139
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'@header': 'Selection Filters',
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140
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pick: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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141
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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142
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test: (0, symbol_1.Argument)(type_1.Type.Bool)
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143
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}), Types.ElementSelectionQuery, 'Pick all atom sets that satisfy the test.'),
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144
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first: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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145
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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146
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}), Types.ElementSelectionQuery, 'Take the 1st atom set in the sequence.'),
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147
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withSameAtomProperties: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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148
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0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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149
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-
source: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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150
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property: (0, symbol_1.Argument)(type_1.Type.Any)
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151
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}), Types.ElementSelectionQuery, 'Pick all atom sets for which the set of given atom properties is a subset of the source properties.'),
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152
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-
intersectedBy: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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153
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-
0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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154
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by: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
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155
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}), Types.ElementSelectionQuery, 'Pick all atom sets that have non-zero intersection with the target.'),
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156
|
-
within: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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157
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-
0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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158
|
-
target: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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159
|
-
'min-radius': (0, symbol_1.Argument)(type_1.Type.Num, { isOptional: true, defaultValue: 0 }),
|
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160
|
-
'max-radius': (0, symbol_1.Argument)(type_1.Type.Num),
|
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161
|
-
'atom-radius': (0, symbol_1.Argument)(type_1.Type.Num, { isOptional: true, defaultValue: 0, description: 'Value added to each atom before the distance check, for example VDW radius. Using this argument is computationally demanding.' }),
|
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162
|
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invert: (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: false, description: 'If true, pick only atom sets that are further than the specified radius.' }),
|
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163
|
-
}), Types.ElementSelectionQuery, 'Pick all atom sets from selection that have any atom within the radius of any atom from target.'),
|
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164
|
-
isConnectedTo: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
|
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165
|
-
0: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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166
|
-
target: (0, symbol_1.Argument)(Types.ElementSelectionQuery),
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167
|
-
'bond-test': (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: 'true for covalent bonds' }),
|
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168
|
-
disjunct: (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: true, description: 'If true, there must exist a bond to an atom that lies outside the given atom set to pass test.' }),
|
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169
|
-
invert: (0, symbol_1.Argument)(type_1.Type.Bool, { isOptional: true, defaultValue: false, description: 'If true, return atom sets that are not connected.' })
|
|
170
|
-
}), Types.ElementSelectionQuery, 'Pick all atom sets that are connected to the target.'),
|
|
171
|
-
};
|
|
172
|
-
var combinator = {
|
|
173
|
-
'@header': 'Selection Combinators',
|
|
174
|
-
intersect: (0, helpers_1.symbol)(symbol_1.Arguments.List(Types.ElementSelectionQuery), Types.ElementSelectionQuery, 'Return all unique atom sets that appear in all of the source selections.'),
|
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175
|
-
merge: (0, helpers_1.symbol)(symbol_1.Arguments.List(Types.ElementSelectionQuery), Types.ElementSelectionQuery, 'Merges multiple selections into a single one. Only unique atom sets are kept.'),
|
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176
|
-
distanceCluster: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
|
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177
|
-
matrix: (0, symbol_1.Argument)(Core.Types.List(Core.Types.List(type_1.Type.Num)), { description: 'Distance matrix, represented as list of rows (num[][])). Lower triangle is min distance, upper triangle is max distance.' }),
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178
|
-
selections: (0, symbol_1.Argument)(Core.Types.List(Types.ElementSelectionQuery), { description: 'A list of held selections.' })
|
|
179
|
-
}), Types.ElementSelectionQuery, 'Pick combinations of atom sets from the source sequences that are mutually within distances specified by a matrix.')
|
|
180
|
-
};
|
|
181
|
-
var atomSet = {
|
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182
|
-
'@header': 'Atom Sets',
|
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183
|
-
atomCount: (0, helpers_1.symbol)(symbol_1.Arguments.None, type_1.Type.Num),
|
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184
|
-
countQuery: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
|
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185
|
-
0: (0, symbol_1.Argument)(Types.ElementSelectionQuery)
|
|
186
|
-
}), type_1.Type.Num, 'Counts the number of occurences of a specific query inside the current atom set.'),
|
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187
|
-
reduce: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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188
|
-
initial: (0, symbol_1.Argument)(type_1.Type.Variable('a', type_1.Type.AnyValue, true), { description: 'Initial value assigned to slot.atom-set-reduce. Current atom is set to the 1st atom of the current set for this.' }),
|
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189
|
-
value: (0, symbol_1.Argument)(type_1.Type.Variable('a', type_1.Type.AnyValue, true), { description: 'Expression executed for each atom in the set' })
|
|
190
|
-
}), type_1.Type.Variable('a', type_1.Type.AnyValue, true), 'Execute the value expression for each atom in the current atom set and return the result. Works the same way as Array.reduce in JavaScript (``result = value(value(...value(initial)))``)'),
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191
|
-
propertySet: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
|
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192
|
-
0: (0, symbol_1.Argument)(Core.Types.ConstrainedVar),
|
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193
|
-
}), Core.Types.Set(Core.Types.ConstrainedVar), 'Returns a set with all values of the given property in the current atom set.'),
|
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194
|
-
};
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195
|
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var atomProperty = {
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196
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'@header': 'Atom Properties',
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197
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core: {
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198
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'@header': 'Core Properties',
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199
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elementSymbol: atomProp(Types.ElementSymbol),
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200
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vdw: atomProp(type_1.Type.Num, 'Van der Waals radius'),
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201
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mass: atomProp(type_1.Type.Num, 'Atomic weight'),
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202
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atomicNumber: atomProp(type_1.Type.Num, 'Atomic number'),
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203
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x: atomProp(type_1.Type.Num, 'Cartesian X coordinate'),
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204
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y: atomProp(type_1.Type.Num, 'Cartesian Y coordinate'),
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205
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z: atomProp(type_1.Type.Num, 'Cartesian Z coordinate'),
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206
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atomKey: atomProp(type_1.Type.AnyValue, 'Unique value for each atom. Main use case is grouping of atoms.'),
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207
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bondCount: (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({
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208
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0: (0, symbol_1.Argument)(Types.ElementReference, { isOptional: true, defaultValue: 'slot.current-atom' }),
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209
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flags: (0, symbol_1.Argument)(Types.BondFlags, { isOptional: true, defaultValue: 'covalent' }),
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210
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}), type_1.Type.Num, 'Number of bonds (by default only covalent bonds are counted).'),
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211
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sourceIndex: atomProp(type_1.Type.Num, 'Index of the atom/element in the input file.'),
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212
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operatorName: atomProp(type_1.Type.Str, 'Name of the symmetry operator applied to this element.'),
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213
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modelIndex: atomProp(type_1.Type.Num, 'Index of the model in the input file.'),
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214
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modelLabel: atomProp(type_1.Type.Str, 'Label/header of the model in the input file.')
|
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215
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},
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216
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topology: {
|
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217
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connectedComponentKey: atomProp(type_1.Type.AnyValue, 'Unique value for each connected component.')
|
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218
|
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},
|
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219
|
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macromolecular: {
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220
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'@header': 'Macromolecular Properties (derived from the mmCIF format)',
|
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221
|
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authResidueId: atomProp(Types.ResidueId, "type.auth-residue-id symbol executed on current atom's residue"),
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222
|
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labelResidueId: atomProp(Types.ResidueId, "type.label-residue-id symbol executed on current atom's residue"),
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223
|
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residueKey: atomProp(type_1.Type.AnyValue, 'Unique value for each tuple ``(label_entity_id,auth_asym_id, auth_seq_id, pdbx_PDB_ins_code)``, main use case is grouping of atoms'),
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224
|
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chainKey: atomProp(type_1.Type.AnyValue, 'Unique value for each tuple ``(label_entity_id, auth_asym_id)``, main use case is grouping of atoms'),
|
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225
|
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entityKey: atomProp(type_1.Type.AnyValue, 'Unique value for each tuple ``label_entity_id``, main use case is grouping of atoms'),
|
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226
|
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isHet: atomProp(type_1.Type.Bool, 'Equivalent to atom_site.group_PDB !== ATOM'),
|
|
227
|
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id: atomProp(type_1.Type.Num, '_atom_site.id'),
|
|
228
|
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label_atom_id: atomProp(Types.AtomName),
|
|
229
|
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label_alt_id: atomProp(type_1.Type.Str),
|
|
230
|
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label_comp_id: atomProp(type_1.Type.Str),
|
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231
|
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label_asym_id: atomProp(type_1.Type.Str),
|
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232
|
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label_entity_id: atomProp(type_1.Type.Str),
|
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233
|
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label_seq_id: atomProp(type_1.Type.Num),
|
|
234
|
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auth_atom_id: atomProp(Types.AtomName),
|
|
235
|
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auth_comp_id: atomProp(type_1.Type.Str),
|
|
236
|
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auth_asym_id: atomProp(type_1.Type.Str),
|
|
237
|
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auth_seq_id: atomProp(type_1.Type.Num),
|
|
238
|
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pdbx_PDB_ins_code: atomProp(type_1.Type.Str),
|
|
239
|
-
pdbx_formal_charge: atomProp(type_1.Type.Num),
|
|
240
|
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occupancy: atomProp(type_1.Type.Num),
|
|
241
|
-
B_iso_or_equiv: atomProp(type_1.Type.Num),
|
|
242
|
-
entityType: atomProp(Types.EntityType, 'Type of the entity as defined in mmCIF (polymer, non-polymer, branched, water)'),
|
|
243
|
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entitySubtype: atomProp(Types.EntitySubtype, 'Subtype of the entity as defined in mmCIF _entity_poly.type and _pdbx_entity_branch.type (other, polypeptide(D), polypeptide(L), polydeoxyribonucleotide, polyribonucleotide, polydeoxyribonucleotide/polyribonucleotide hybrid, cyclic-pseudo-peptide, peptide nucleic acid, oligosaccharide)'),
|
|
244
|
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entityPrdId: atomProp(type_1.Type.Str, "The PRD ID of the entity."),
|
|
245
|
-
entityDescription: atomProp(Core.Types.List(type_1.Type.Str)),
|
|
246
|
-
objectPrimitive: atomProp(Types.ObjectPrimitive, 'Type of the primitive object used to model this segment as defined in mmCIF/IHM (atomistic, sphere, gaussian, other)'),
|
|
247
|
-
secondaryStructureKey: atomProp(type_1.Type.AnyValue, 'Unique value for each secondary structure element.'),
|
|
248
|
-
secondaryStructureFlags: atomProp(Types.SecondaryStructureFlags),
|
|
249
|
-
isModified: atomProp(type_1.Type.Bool, 'True if the atom belongs to modification of a standard residue.'),
|
|
250
|
-
modifiedParentName: atomProp(type_1.Type.Str, "'3-letter' code of the modifed parent residue."),
|
|
251
|
-
isNonStandard: atomProp(type_1.Type.Bool, 'True if this is a non-standard residue.'),
|
|
252
|
-
chemCompType: atomProp(type_1.Type.Str, "Type of the chemical component as defined in mmCIF."),
|
|
253
|
-
}
|
|
254
|
-
};
|
|
255
|
-
var bondProperty = {
|
|
256
|
-
'@header': 'Bond Properties',
|
|
257
|
-
flags: bondProp(Types.BondFlags),
|
|
258
|
-
order: bondProp(type_1.Type.Num),
|
|
259
|
-
length: bondProp(type_1.Type.Num),
|
|
260
|
-
atomA: bondProp(Types.ElementReference),
|
|
261
|
-
atomB: bondProp(Types.ElementReference)
|
|
262
|
-
};
|
|
263
|
-
function atomProp(type, description) {
|
|
264
|
-
return (0, helpers_1.symbol)(symbol_1.Arguments.Dictionary({ 0: (0, symbol_1.Argument)(Types.ElementReference, { isOptional: true, defaultValue: 'slot.current-atom' }) }), type, description);
|
|
265
|
-
}
|
|
266
|
-
function bondProp(type, description) {
|
|
267
|
-
return (0, helpers_1.symbol)(symbol_1.Arguments.None, type, description);
|
|
268
|
-
}
|
|
269
|
-
exports.structureQuery = {
|
|
270
|
-
'@header': 'Structure Queries',
|
|
271
|
-
type: type,
|
|
272
|
-
slot: slot,
|
|
273
|
-
generator: generator,
|
|
274
|
-
modifier: modifier,
|
|
275
|
-
filter: filter,
|
|
276
|
-
combinator: combinator,
|
|
277
|
-
atomSet: atomSet,
|
|
278
|
-
atomProperty: atomProperty,
|
|
279
|
-
bondProperty: bondProperty
|
|
280
|
-
};
|
|
281
|
-
//# sourceMappingURL=structure-query.js.map
|