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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exports.ShapeGroupColorThemeProvider = exports.ShapeGroupColorTheme = exports.getShapeGroupColorThemeParams = exports.ShapeGroupColorThemeParams = void 0;
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var color_1 = require("../../mol-util/color");
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var param_definition_1 = require("../../mol-util/param-definition");
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var DefaultColor = (0, color_1.Color)(0xCCCCCC);
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var Description = 'Assigns colors as defined by the shape object.';
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exports.ShapeGroupColorThemeParams = {};
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function getShapeGroupColorThemeParams(ctx) {
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}
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exports.getShapeGroupColorThemeParams = getShapeGroupColorThemeParams;
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granularity: 'groupInstance',
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color: function (location) {
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exports.ShapeGroupColorTheme = ShapeGroupColorTheme;
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exports.ShapeGroupColorThemeProvider = {
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name: 'shape-group',
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label: 'Shape Group',
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factory: ShapeGroupColorTheme,
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getParams: getShapeGroupColorThemeParams,
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defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.ShapeGroupColorThemeParams),
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isApplicable: function (ctx) { return !!ctx.shape; }
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"use strict";
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*
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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.UncertaintyColorThemeProvider = exports.UncertaintyColorTheme = exports.getUncertainty = exports.getUncertaintyColorThemeParams = exports.UncertaintyColorThemeParams = void 0;
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var color_1 = require("../../mol-util/color");
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var structure_1 = require("../../mol-model/structure");
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var param_definition_1 = require("../../mol-util/param-definition");
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var DefaultUncertaintyColor = (0, color_1.Color)(0xffff99);
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var Description = "Assigns a color based on the uncertainty or disorder of an element's position, e.g. B-factor or RMSF, depending on the data availability and experimental technique.";
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exports.UncertaintyColorThemeParams = {
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domain: param_definition_1.ParamDefinition.Interval([0, 100]),
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list: param_definition_1.ParamDefinition.ColorList('red-white-blue', { presetKind: 'scale' }),
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};
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function getUncertaintyColorThemeParams(ctx) {
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return exports.UncertaintyColorThemeParams; // TODO return copy
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}
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exports.getUncertaintyColorThemeParams = getUncertaintyColorThemeParams;
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function getUncertainty(unit, element) {
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if (structure_1.Unit.isAtomic(unit)) {
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return unit.model.atomicConformation.B_iso_or_equiv.value(element);
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}
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else if (structure_1.Unit.isSpheres(unit)) {
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return unit.model.coarseConformation.spheres.rmsf[element];
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}
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else {
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return 0;
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}
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}
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exports.getUncertainty = getUncertainty;
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function UncertaintyColorTheme(ctx, props) {
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var scale = color_1.ColorScale.create({
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reverse: true,
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domain: props.domain,
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listOrName: props.list.colors,
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});
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// TODO calc domain based on data, set min/max as 10/90 percentile to be robust against outliers
|
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function color(location) {
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if (structure_1.StructureElement.Location.is(location)) {
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return scale.color(getUncertainty(location.unit, location.element));
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}
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else if (structure_1.Bond.isLocation(location)) {
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return scale.color(getUncertainty(location.aUnit, location.aUnit.elements[location.aIndex]));
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}
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return DefaultUncertaintyColor;
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}
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return {
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factory: UncertaintyColorTheme,
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granularity: 'group',
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preferSmoothing: true,
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color: color,
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props: props,
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description: Description,
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legend: scale ? scale.legend : undefined
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};
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}
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exports.UncertaintyColorTheme = UncertaintyColorTheme;
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exports.UncertaintyColorThemeProvider = {
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name: 'uncertainty',
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label: 'Uncertainty/Disorder',
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category: "Atom Property" /* Atom */,
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factory: UncertaintyColorTheme,
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getParams: getUncertaintyColorThemeParams,
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defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.UncertaintyColorThemeParams),
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isApplicable: function (ctx) { return !!ctx.structure && ctx.structure.models.some(function (m) { return m.atomicConformation.B_iso_or_equiv.isDefined || m.coarseHierarchy.isDefined; }); }
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};
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//# sourceMappingURL=uncertainty.js.map
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"use strict";
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/**
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* Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
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*
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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*/
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.UniformColorThemeProvider = exports.UniformColorTheme = exports.getUniformColorThemeParams = exports.UniformColorThemeParams = void 0;
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var color_1 = require("../../mol-util/color");
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var param_definition_1 = require("../../mol-util/param-definition");
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var legend_1 = require("../../mol-util/legend");
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var mol_util_1 = require("../../mol-util");
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var DefaultColor = (0, color_1.Color)(0xCCCCCC);
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var Description = 'Gives everything the same, uniform color.';
|
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exports.UniformColorThemeParams = {
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value: param_definition_1.ParamDefinition.Color(DefaultColor),
|
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};
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function getUniformColorThemeParams(ctx) {
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return exports.UniformColorThemeParams; // TODO return copy
|
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}
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exports.getUniformColorThemeParams = getUniformColorThemeParams;
|
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function UniformColorTheme(ctx, props) {
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var color = (0, mol_util_1.defaults)(props.value, DefaultColor);
|
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return {
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factory: UniformColorTheme,
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granularity: 'uniform',
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color: function () { return color; },
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props: props,
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description: Description,
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legend: (0, legend_1.TableLegend)([['uniform', color]])
|
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};
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}
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exports.UniformColorTheme = UniformColorTheme;
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|
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exports.UniformColorThemeProvider = {
|
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name: 'uniform',
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label: 'Uniform',
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category: "Miscellaneous" /* Misc */,
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|
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factory: UniformColorTheme,
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getParams: getUniformColorThemeParams,
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defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.UniformColorThemeParams),
|
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|
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isApplicable: function (ctx) { return true; }
|
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};
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//# sourceMappingURL=uniform.js.map
|
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@@ -1,73 +0,0 @@
|
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1
|
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"use strict";
|
|
2
|
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/**
|
|
3
|
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* Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
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*
|
|
5
|
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
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|
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*/
|
|
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|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
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exports.UnitIndexColorThemeProvider = exports.UnitIndexColorTheme = exports.getUnitIndexColorThemeParams = exports.UnitIndexColorThemeParams = void 0;
|
|
9
|
-
var tslib_1 = require("tslib");
|
|
10
|
-
var color_1 = require("../../mol-util/color");
|
|
11
|
-
var structure_1 = require("../../mol-model/structure");
|
|
12
|
-
var param_definition_1 = require("../../mol-util/param-definition");
|
|
13
|
-
var palette_1 = require("../../mol-util/color/palette");
|
|
14
|
-
var lists_1 = require("../../mol-util/color/lists");
|
|
15
|
-
var DefaultList = 'dark-2';
|
|
16
|
-
var DefaultColor = (0, color_1.Color)(0xCCCCCC);
|
|
17
|
-
var Description = 'Gives every chain instance (single chain or collection of single elements) a unique color based on the position (index) of the chain in the list of chains in the structure.';
|
|
18
|
-
exports.UnitIndexColorThemeParams = (0, tslib_1.__assign)({}, (0, palette_1.getPaletteParams)({ type: 'colors', colorList: DefaultList }));
|
|
19
|
-
function getUnitIndexColorThemeParams(ctx) {
|
|
20
|
-
var params = param_definition_1.ParamDefinition.clone(exports.UnitIndexColorThemeParams);
|
|
21
|
-
if (ctx.structure) {
|
|
22
|
-
if (ctx.structure.root.units.length > lists_1.ColorLists[DefaultList].list.length) {
|
|
23
|
-
params.palette.defaultValue.name = 'colors';
|
|
24
|
-
params.palette.defaultValue.params = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params.palette.defaultValue.params), { list: { kind: 'interpolate', colors: (0, lists_1.getColorListFromName)(DefaultList).list } });
|
|
25
|
-
}
|
|
26
|
-
}
|
|
27
|
-
return params;
|
|
28
|
-
}
|
|
29
|
-
exports.getUnitIndexColorThemeParams = getUnitIndexColorThemeParams;
|
|
30
|
-
function UnitIndexColorTheme(ctx, props) {
|
|
31
|
-
var color;
|
|
32
|
-
var legend;
|
|
33
|
-
if (ctx.structure) {
|
|
34
|
-
var units = ctx.structure.root.units;
|
|
35
|
-
var palette = (0, palette_1.getPalette)(units.length, props);
|
|
36
|
-
legend = palette.legend;
|
|
37
|
-
var unitIdColor_1 = new Map();
|
|
38
|
-
for (var i = 0, il = units.length; i < il; ++i) {
|
|
39
|
-
unitIdColor_1.set(units[i].id, palette.color(i));
|
|
40
|
-
}
|
|
41
|
-
color = function (location) {
|
|
42
|
-
if (structure_1.StructureElement.Location.is(location)) {
|
|
43
|
-
return unitIdColor_1.get(location.unit.id);
|
|
44
|
-
}
|
|
45
|
-
else if (structure_1.Bond.isLocation(location)) {
|
|
46
|
-
return unitIdColor_1.get(location.aUnit.id);
|
|
47
|
-
}
|
|
48
|
-
return DefaultColor;
|
|
49
|
-
};
|
|
50
|
-
}
|
|
51
|
-
else {
|
|
52
|
-
color = function () { return DefaultColor; };
|
|
53
|
-
}
|
|
54
|
-
return {
|
|
55
|
-
factory: UnitIndexColorTheme,
|
|
56
|
-
granularity: 'instance',
|
|
57
|
-
color: color,
|
|
58
|
-
props: props,
|
|
59
|
-
description: Description,
|
|
60
|
-
legend: legend
|
|
61
|
-
};
|
|
62
|
-
}
|
|
63
|
-
exports.UnitIndexColorTheme = UnitIndexColorTheme;
|
|
64
|
-
exports.UnitIndexColorThemeProvider = {
|
|
65
|
-
name: 'unit-index',
|
|
66
|
-
label: 'Chain Instance',
|
|
67
|
-
category: "Chain Property" /* Chain */,
|
|
68
|
-
factory: UnitIndexColorTheme,
|
|
69
|
-
getParams: getUnitIndexColorThemeParams,
|
|
70
|
-
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.UnitIndexColorThemeParams),
|
|
71
|
-
isApplicable: function (ctx) { return !!ctx.structure; }
|
|
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|
-
};
|
|
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|
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//# sourceMappingURL=unit-index.js.map
|
|
@@ -1,57 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2021 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.VolumeValueColorThemeProvider = exports.VolumeValueColorTheme = exports.getVolumeValueColorThemeParams = exports.VolumeValueColorThemeParams = void 0;
|
|
9
|
-
var color_1 = require("../../mol-util/color");
|
|
10
|
-
var param_definition_1 = require("../../mol-util/param-definition");
|
|
11
|
-
var names_1 = require("../../mol-util/color/names");
|
|
12
|
-
var DefaultColor = (0, color_1.Color)(0xCCCCCC);
|
|
13
|
-
var Description = 'Assign color based on the given value of a volume cell.';
|
|
14
|
-
exports.VolumeValueColorThemeParams = {
|
|
15
|
-
colorList: param_definition_1.ParamDefinition.ColorList({
|
|
16
|
-
kind: 'interpolate',
|
|
17
|
-
colors: [
|
|
18
|
-
[names_1.ColorNames.white, 0],
|
|
19
|
-
[names_1.ColorNames.red, 0.25],
|
|
20
|
-
[names_1.ColorNames.white, 0.5],
|
|
21
|
-
[names_1.ColorNames.blue, 0.75],
|
|
22
|
-
[names_1.ColorNames.white, 1]
|
|
23
|
-
]
|
|
24
|
-
}, { offsets: true, isEssential: true }),
|
|
25
|
-
};
|
|
26
|
-
function getVolumeValueColorThemeParams(ctx) {
|
|
27
|
-
return exports.VolumeValueColorThemeParams; // TODO return copy
|
|
28
|
-
}
|
|
29
|
-
exports.getVolumeValueColorThemeParams = getVolumeValueColorThemeParams;
|
|
30
|
-
function VolumeValueColorTheme(ctx, props) {
|
|
31
|
-
var scale = color_1.ColorScale.create({ domain: [0, 1], listOrName: props.colorList.colors });
|
|
32
|
-
var colors = [];
|
|
33
|
-
for (var i = 0; i < 256; ++i) {
|
|
34
|
-
colors[i] = scale.color(i / 255);
|
|
35
|
-
}
|
|
36
|
-
var palette = { colors: colors, filter: 'linear' };
|
|
37
|
-
return {
|
|
38
|
-
factory: VolumeValueColorTheme,
|
|
39
|
-
granularity: 'direct',
|
|
40
|
-
color: function () { return DefaultColor; },
|
|
41
|
-
props: props,
|
|
42
|
-
description: Description,
|
|
43
|
-
legend: scale.legend,
|
|
44
|
-
palette: palette,
|
|
45
|
-
};
|
|
46
|
-
}
|
|
47
|
-
exports.VolumeValueColorTheme = VolumeValueColorTheme;
|
|
48
|
-
exports.VolumeValueColorThemeProvider = {
|
|
49
|
-
name: 'volume-value',
|
|
50
|
-
label: 'Volume Value',
|
|
51
|
-
category: "Miscellaneous" /* Misc */,
|
|
52
|
-
factory: VolumeValueColorTheme,
|
|
53
|
-
getParams: getVolumeValueColorThemeParams,
|
|
54
|
-
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.VolumeValueColorThemeParams),
|
|
55
|
-
isApplicable: function (ctx) { return !!ctx.volume; },
|
|
56
|
-
};
|
|
57
|
-
//# sourceMappingURL=volume-value.js.map
|
|
@@ -1,362 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
9
|
-
exports.dihedralLabel = exports.angleLabel = exports.distanceLabel = exports.elementLabel = exports._bundleLabel = exports.bundleLabel = exports.bondLabel = exports.structureElementLociLabelMany = exports.structureElementStatsLabel = exports.lociLabel = exports.DefaultLabelOptions = void 0;
|
|
10
|
-
var tslib_1 = require("tslib");
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|
11
|
-
var structure_1 = require("../mol-model/structure");
|
|
12
|
-
var loci_1 = require("../mol-model/loci");
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|
13
|
-
var int_1 = require("../mol-data/int");
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|
14
|
-
var string_1 = require("../mol-util/string");
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|
15
|
-
var linear_algebra_1 = require("../mol-math/linear-algebra");
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|
16
|
-
var misc_1 = require("../mol-math/misc");
|
|
17
|
-
var volume_1 = require("../mol-model/volume");
|
|
18
|
-
exports.DefaultLabelOptions = {
|
|
19
|
-
granularity: 'element',
|
|
20
|
-
condensed: false,
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|
21
|
-
reverse: false,
|
|
22
|
-
countsOnly: false,
|
|
23
|
-
hidePrefix: false,
|
|
24
|
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htmlStyling: true,
|
|
25
|
-
};
|
|
26
|
-
function lociLabel(loci, options) {
|
|
27
|
-
if (options === void 0) { options = {}; }
|
|
28
|
-
switch (loci.kind) {
|
|
29
|
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case 'structure-loci':
|
|
30
|
-
return loci.structure.models.map(function (m) { return m.entry; }).filter(function (l) { return !!l; }).join(', ');
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|
31
|
-
case 'element-loci':
|
|
32
|
-
return structureElementStatsLabel(structure_1.StructureElement.Stats.ofLoci(loci), options);
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|
33
|
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case 'bond-loci':
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|
34
|
-
var bond = loci.bonds[0];
|
|
35
|
-
return bond ? bondLabel(bond) : '';
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|
36
|
-
case 'shape-loci':
|
|
37
|
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return loci.shape.name;
|
|
38
|
-
case 'group-loci':
|
|
39
|
-
var g = loci.groups[0];
|
|
40
|
-
return g ? loci.shape.getLabel(int_1.OrderedSet.start(g.ids), g.instance) : '';
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|
41
|
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case 'every-loci':
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|
42
|
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return 'Everything';
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|
43
|
-
case 'empty-loci':
|
|
44
|
-
return 'Nothing';
|
|
45
|
-
case 'data-loci':
|
|
46
|
-
return loci.getLabel();
|
|
47
|
-
case 'volume-loci':
|
|
48
|
-
return loci.volume.label || 'Volume';
|
|
49
|
-
case 'isosurface-loci':
|
|
50
|
-
return [
|
|
51
|
-
"".concat(loci.volume.label || 'Volume'),
|
|
52
|
-
"Isosurface at ".concat(volume_1.Volume.IsoValue.toString(loci.isoValue))
|
|
53
|
-
].join(' | ');
|
|
54
|
-
case 'cell-loci':
|
|
55
|
-
var size = int_1.OrderedSet.size(loci.indices);
|
|
56
|
-
var start = int_1.OrderedSet.start(loci.indices);
|
|
57
|
-
var absVal = volume_1.Volume.IsoValue.absolute(loci.volume.grid.cells.data[start]);
|
|
58
|
-
var relVal = volume_1.Volume.IsoValue.toRelative(absVal, loci.volume.grid.stats);
|
|
59
|
-
var label = [
|
|
60
|
-
"".concat(loci.volume.label || 'Volume'),
|
|
61
|
-
"".concat(size === 1 ? "Cell #".concat(start) : "".concat(size, " Cells"))
|
|
62
|
-
];
|
|
63
|
-
if (size === 1) {
|
|
64
|
-
label.push("".concat(volume_1.Volume.IsoValue.toString(absVal), " (").concat(volume_1.Volume.IsoValue.toString(relVal), ")"));
|
|
65
|
-
}
|
|
66
|
-
return label.join(' | ');
|
|
67
|
-
}
|
|
68
|
-
}
|
|
69
|
-
exports.lociLabel = lociLabel;
|
|
70
|
-
function countLabel(count, label) {
|
|
71
|
-
return count === 1 ? "1 ".concat(label) : "".concat(count, " ").concat(label, "s");
|
|
72
|
-
}
|
|
73
|
-
function otherLabel(count, location, granularity, hidePrefix, reverse, condensed) {
|
|
74
|
-
return "".concat(elementLabel(location, { granularity: granularity, hidePrefix: hidePrefix, reverse: reverse, condensed: condensed }), " <small>[+ ").concat(countLabel(count - 1, "other ".concat((0, string_1.capitalize)(granularity))), "]</small>");
|
|
75
|
-
}
|
|
76
|
-
/** Gets residue count of the model chain segments the unit is a subset of */
|
|
77
|
-
function getResidueCount(unit) {
|
|
78
|
-
var elements = unit.elements, model = unit.model;
|
|
79
|
-
var _a = model.atomicHierarchy, chainAtomSegments = _a.chainAtomSegments, residueAtomSegments = _a.residueAtomSegments;
|
|
80
|
-
var elementStart = chainAtomSegments.offsets[chainAtomSegments.index[elements[0]]];
|
|
81
|
-
var elementEnd = chainAtomSegments.offsets[chainAtomSegments.index[elements[elements.length - 1]] + 1] - 1;
|
|
82
|
-
return residueAtomSegments.index[elementEnd] - residueAtomSegments.index[elementStart] + 1;
|
|
83
|
-
}
|
|
84
|
-
function structureElementStatsLabel(stats, options) {
|
|
85
|
-
if (options === void 0) { options = {}; }
|
|
86
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), options);
|
|
87
|
-
var label = _structureElementStatsLabel(stats, o.countsOnly, o.hidePrefix, o.condensed, o.reverse);
|
|
88
|
-
return o.htmlStyling ? label : (0, string_1.stripTags)(label);
|
|
89
|
-
}
|
|
90
|
-
exports.structureElementStatsLabel = structureElementStatsLabel;
|
|
91
|
-
function structureElementLociLabelMany(locis, options) {
|
|
92
|
-
if (options === void 0) { options = {}; }
|
|
93
|
-
var stats = structure_1.StructureElement.Stats.create();
|
|
94
|
-
for (var _i = 0, locis_1 = locis; _i < locis_1.length; _i++) {
|
|
95
|
-
var l = locis_1[_i];
|
|
96
|
-
structure_1.StructureElement.Stats.add(stats, stats, structure_1.StructureElement.Stats.ofLoci(l));
|
|
97
|
-
}
|
|
98
|
-
return structureElementStatsLabel(stats, options);
|
|
99
|
-
}
|
|
100
|
-
exports.structureElementLociLabelMany = structureElementLociLabelMany;
|
|
101
|
-
function _structureElementStatsLabel(stats, countsOnly, hidePrefix, condensed, reverse) {
|
|
102
|
-
if (countsOnly === void 0) { countsOnly = false; }
|
|
103
|
-
if (hidePrefix === void 0) { hidePrefix = false; }
|
|
104
|
-
if (condensed === void 0) { condensed = false; }
|
|
105
|
-
if (reverse === void 0) { reverse = false; }
|
|
106
|
-
var structureCount = stats.structureCount, chainCount = stats.chainCount, residueCount = stats.residueCount, conformationCount = stats.conformationCount, elementCount = stats.elementCount;
|
|
107
|
-
if (!countsOnly && elementCount === 1 && residueCount === 0 && chainCount === 0) {
|
|
108
|
-
return elementLabel(stats.firstElementLoc, { hidePrefix: hidePrefix, condensed: condensed, granularity: 'element', reverse: reverse });
|
|
109
|
-
}
|
|
110
|
-
else if (!countsOnly && elementCount === 0 && residueCount === 1 && chainCount === 0) {
|
|
111
|
-
return elementLabel(stats.firstResidueLoc, { hidePrefix: hidePrefix, condensed: condensed, granularity: 'residue', reverse: reverse });
|
|
112
|
-
}
|
|
113
|
-
else if (!countsOnly && elementCount === 0 && residueCount === 0 && chainCount === 1) {
|
|
114
|
-
var unit = stats.firstChainLoc.unit;
|
|
115
|
-
var granularity = (structure_1.Unit.isAtomic(unit) && getResidueCount(unit) === 1)
|
|
116
|
-
? 'residue' : structure_1.Unit.Traits.is(unit.traits, 1 /* MultiChain */)
|
|
117
|
-
? 'residue' : 'chain';
|
|
118
|
-
return elementLabel(stats.firstChainLoc, { hidePrefix: hidePrefix, condensed: condensed, granularity: granularity, reverse: reverse });
|
|
119
|
-
}
|
|
120
|
-
else if (!countsOnly) {
|
|
121
|
-
var label = [];
|
|
122
|
-
if (structureCount > 0) {
|
|
123
|
-
label.push(structureCount === 1 ? elementLabel(stats.firstStructureLoc, { hidePrefix: hidePrefix, condensed: condensed, granularity: 'structure', reverse: reverse }) : otherLabel(structureCount, stats.firstStructureLoc, 'structure', hidePrefix, reverse, condensed));
|
|
124
|
-
}
|
|
125
|
-
if (chainCount > 0) {
|
|
126
|
-
label.push(chainCount === 1 ? elementLabel(stats.firstChainLoc, { condensed: condensed, granularity: 'chain', hidePrefix: hidePrefix, reverse: reverse }) : otherLabel(chainCount, stats.firstChainLoc, 'chain', hidePrefix, reverse, condensed));
|
|
127
|
-
hidePrefix = true;
|
|
128
|
-
}
|
|
129
|
-
if (residueCount > 0) {
|
|
130
|
-
label.push(residueCount === 1 ? elementLabel(stats.firstResidueLoc, { condensed: condensed, granularity: 'residue', hidePrefix: hidePrefix, reverse: reverse }) : otherLabel(residueCount, stats.firstResidueLoc, 'residue', hidePrefix, reverse, condensed));
|
|
131
|
-
hidePrefix = true;
|
|
132
|
-
}
|
|
133
|
-
if (conformationCount > 0) {
|
|
134
|
-
label.push(conformationCount === 1 ? elementLabel(stats.firstConformationLoc, { condensed: condensed, granularity: 'conformation', hidePrefix: hidePrefix, reverse: reverse }) : otherLabel(conformationCount, stats.firstConformationLoc, 'conformation', hidePrefix, reverse, condensed));
|
|
135
|
-
hidePrefix = true;
|
|
136
|
-
}
|
|
137
|
-
if (elementCount > 0) {
|
|
138
|
-
label.push(elementCount === 1 ? elementLabel(stats.firstElementLoc, { condensed: condensed, granularity: 'element', hidePrefix: hidePrefix, reverse: reverse }) : otherLabel(elementCount, stats.firstElementLoc, 'element', hidePrefix, reverse, condensed));
|
|
139
|
-
}
|
|
140
|
-
return label.join('<small> + </small>');
|
|
141
|
-
}
|
|
142
|
-
else {
|
|
143
|
-
var label = [];
|
|
144
|
-
if (structureCount > 0)
|
|
145
|
-
label.push(countLabel(structureCount, 'Structure'));
|
|
146
|
-
if (chainCount > 0)
|
|
147
|
-
label.push(countLabel(chainCount, 'Chain'));
|
|
148
|
-
if (residueCount > 0)
|
|
149
|
-
label.push(countLabel(residueCount, 'Residue'));
|
|
150
|
-
if (conformationCount > 0)
|
|
151
|
-
label.push(countLabel(conformationCount, 'Conformation'));
|
|
152
|
-
if (elementCount > 0)
|
|
153
|
-
label.push(countLabel(elementCount, 'Element'));
|
|
154
|
-
return label.join('<small> + </small>');
|
|
155
|
-
}
|
|
156
|
-
}
|
|
157
|
-
function bondLabel(bond, options) {
|
|
158
|
-
if (options === void 0) { options = {}; }
|
|
159
|
-
return bundleLabel({ loci: [
|
|
160
|
-
structure_1.StructureElement.Loci(bond.aStructure, [{ unit: bond.aUnit, indices: int_1.OrderedSet.ofSingleton(bond.aIndex) }]),
|
|
161
|
-
structure_1.StructureElement.Loci(bond.bStructure, [{ unit: bond.bUnit, indices: int_1.OrderedSet.ofSingleton(bond.bIndex) }])
|
|
162
|
-
] }, options);
|
|
163
|
-
}
|
|
164
|
-
exports.bondLabel = bondLabel;
|
|
165
|
-
function bundleLabel(bundle, options) {
|
|
166
|
-
if (options === void 0) { options = {}; }
|
|
167
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), options);
|
|
168
|
-
var label = _bundleLabel(bundle, o);
|
|
169
|
-
return o.htmlStyling ? label : (0, string_1.stripTags)(label);
|
|
170
|
-
}
|
|
171
|
-
exports.bundleLabel = bundleLabel;
|
|
172
|
-
function _bundleLabel(bundle, options) {
|
|
173
|
-
var granularity = options.granularity, hidePrefix = options.hidePrefix, reverse = options.reverse, condensed = options.condensed;
|
|
174
|
-
var isSingleElements = true;
|
|
175
|
-
for (var _i = 0, _a = bundle.loci; _i < _a.length; _i++) {
|
|
176
|
-
var l = _a[_i];
|
|
177
|
-
if (!structure_1.StructureElement.Loci.is(l) || structure_1.StructureElement.Loci.size(l) !== 1) {
|
|
178
|
-
isSingleElements = false;
|
|
179
|
-
break;
|
|
180
|
-
}
|
|
181
|
-
}
|
|
182
|
-
if (isSingleElements) {
|
|
183
|
-
var locations = bundle.loci.map(function (l) {
|
|
184
|
-
var _a = l.elements[0], unit = _a.unit, indices = _a.indices;
|
|
185
|
-
return structure_1.StructureElement.Location.create(l.structure, unit, unit.elements[int_1.OrderedSet.start(indices)]);
|
|
186
|
-
});
|
|
187
|
-
var labels = locations.map(function (l) { return _elementLabel(l, granularity, hidePrefix, reverse || condensed); });
|
|
188
|
-
if (condensed) {
|
|
189
|
-
return labels.map(function (l) { return l[0].replace(/\[.*\]/g, '').trim(); }).filter(function (l) { return !!l; }).join(' \u2014 ');
|
|
190
|
-
}
|
|
191
|
-
var offset = 0;
|
|
192
|
-
for (var i = 0, il = Math.min.apply(Math, labels.map(function (l) { return l.length; })) - 1; i < il; ++i) {
|
|
193
|
-
var areIdentical = true;
|
|
194
|
-
for (var j = 1, jl = labels.length; j < jl; ++j) {
|
|
195
|
-
if (labels[0][i] !== labels[j][i]) {
|
|
196
|
-
areIdentical = false;
|
|
197
|
-
break;
|
|
198
|
-
}
|
|
199
|
-
}
|
|
200
|
-
if (areIdentical)
|
|
201
|
-
offset += 1;
|
|
202
|
-
else
|
|
203
|
-
break;
|
|
204
|
-
}
|
|
205
|
-
if (offset > 0) {
|
|
206
|
-
var offsetLabels = [labels[0].join(' | ')];
|
|
207
|
-
for (var j = 1, jl = labels.length; j < jl; ++j) {
|
|
208
|
-
offsetLabels.push(labels[j].slice(offset).filter(function (l) { return !!l; }).join(' | '));
|
|
209
|
-
}
|
|
210
|
-
return offsetLabels.join(' \u2014 ');
|
|
211
|
-
}
|
|
212
|
-
else {
|
|
213
|
-
return labels.map(function (l) { return l.filter(function (l) { return !!l; }).join(' | '); }).filter(function (l) { return !!l; }).join('</br>');
|
|
214
|
-
}
|
|
215
|
-
}
|
|
216
|
-
else {
|
|
217
|
-
var labels = bundle.loci.map(function (l) { return lociLabel(l, options); });
|
|
218
|
-
return labels.filter(function (l) { return !!l; }).join(condensed ? ' \u2014 ' : '</br>');
|
|
219
|
-
}
|
|
220
|
-
}
|
|
221
|
-
exports._bundleLabel = _bundleLabel;
|
|
222
|
-
function elementLabel(location, options) {
|
|
223
|
-
var _a, _b;
|
|
224
|
-
if (options === void 0) { options = {}; }
|
|
225
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), options);
|
|
226
|
-
var _label = _elementLabel(location, o.granularity, o.hidePrefix, o.reverse || o.condensed);
|
|
227
|
-
// TODO: condensed label for single atom structure returns empty label.. handle this case here?
|
|
228
|
-
var label = o.condensed ? (_b = (_a = _label[0]) === null || _a === void 0 ? void 0 : _a.replace(/\[.*\]/g, '').trim()) !== null && _b !== void 0 ? _b : '' : _label.filter(function (l) { return !!l; }).join(' | ');
|
|
229
|
-
return o.htmlStyling ? label : (0, string_1.stripTags)(label);
|
|
230
|
-
}
|
|
231
|
-
exports.elementLabel = elementLabel;
|
|
232
|
-
function _elementLabel(location, granularity, hidePrefix, reverse) {
|
|
233
|
-
if (granularity === void 0) { granularity = 'element'; }
|
|
234
|
-
if (hidePrefix === void 0) { hidePrefix = false; }
|
|
235
|
-
if (reverse === void 0) { reverse = false; }
|
|
236
|
-
var label = [];
|
|
237
|
-
if (!hidePrefix) {
|
|
238
|
-
var entry = location.unit.model.entry;
|
|
239
|
-
if (entry.length > 30)
|
|
240
|
-
entry = entry.substr(0, 27) + '\u2026'; // ellipsis
|
|
241
|
-
label.push("<small>".concat(entry, "</small>")); // entry
|
|
242
|
-
if (granularity !== 'structure') {
|
|
243
|
-
label.push("<small>Model ".concat(location.unit.model.modelNum, "</small>")); // model
|
|
244
|
-
label.push("<small>Instance ".concat(location.unit.conformation.operator.name, "</small>")); // instance
|
|
245
|
-
}
|
|
246
|
-
}
|
|
247
|
-
if (structure_1.Unit.isAtomic(location.unit)) {
|
|
248
|
-
label.push.apply(label, _atomicElementLabel(location, granularity, reverse));
|
|
249
|
-
}
|
|
250
|
-
else if (structure_1.Unit.isCoarse(location.unit)) {
|
|
251
|
-
label.push.apply(label, _coarseElementLabel(location, granularity));
|
|
252
|
-
}
|
|
253
|
-
else {
|
|
254
|
-
label.push('Unknown');
|
|
255
|
-
}
|
|
256
|
-
return reverse ? label.reverse() : label;
|
|
257
|
-
}
|
|
258
|
-
function _atomicElementLabel(location, granularity, hideOccupancy) {
|
|
259
|
-
if (hideOccupancy === void 0) { hideOccupancy = false; }
|
|
260
|
-
var rI = structure_1.StructureElement.Location.residueIndex(location);
|
|
261
|
-
var label_asym_id = structure_1.StructureProperties.chain.label_asym_id(location);
|
|
262
|
-
var auth_asym_id = structure_1.StructureProperties.chain.auth_asym_id(location);
|
|
263
|
-
var has_label_seq_id = location.unit.model.atomicHierarchy.residues.label_seq_id.valueKind(rI) === 0 /* Present */;
|
|
264
|
-
var label_seq_id = structure_1.StructureProperties.residue.label_seq_id(location);
|
|
265
|
-
var auth_seq_id = structure_1.StructureProperties.residue.auth_seq_id(location);
|
|
266
|
-
var ins_code = structure_1.StructureProperties.residue.pdbx_PDB_ins_code(location);
|
|
267
|
-
var comp_id = structure_1.StructureProperties.atom.label_comp_id(location);
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268
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-
var atom_id = structure_1.StructureProperties.atom.label_atom_id(location);
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269
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-
var alt_id = structure_1.StructureProperties.atom.label_alt_id(location);
|
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270
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-
var occupancy = structure_1.StructureProperties.atom.occupancy(location);
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|
271
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-
var microHetCompIds = structure_1.StructureProperties.residue.microheterogeneityCompIds(location);
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272
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-
var compId = granularity === 'residue' && microHetCompIds.length > 1 ?
|
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273
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-
"(".concat(microHetCompIds.join('|'), ")") : comp_id;
|
|
274
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-
var label = [];
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|
275
|
-
switch (granularity) {
|
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276
|
-
case 'element':
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|
277
|
-
label.push("<b>".concat(atom_id, "</b>").concat(alt_id ? "%".concat(alt_id) : ''));
|
|
278
|
-
case 'conformation':
|
|
279
|
-
if (granularity === 'conformation' && alt_id) {
|
|
280
|
-
label.push("<small>Conformation</small> <b>".concat(alt_id, "</b>"));
|
|
281
|
-
}
|
|
282
|
-
case 'residue':
|
|
283
|
-
var seq_id = label_seq_id === auth_seq_id || !has_label_seq_id ? auth_seq_id : label_seq_id;
|
|
284
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-
label.push("<b>".concat(compId, " ").concat(seq_id, "</b>").concat(seq_id !== auth_seq_id ? " <small>[auth</small> <b>".concat(auth_seq_id, "</b><small>]</small>") : '', "<b>").concat(ins_code ? ins_code : '', "</b>"));
|
|
285
|
-
case 'chain':
|
|
286
|
-
if (label_asym_id === auth_asym_id) {
|
|
287
|
-
label.push("<b>".concat(label_asym_id, "</b>"));
|
|
288
|
-
}
|
|
289
|
-
else {
|
|
290
|
-
if (granularity === 'chain' && structure_1.Unit.Traits.is(location.unit.traits, 1 /* MultiChain */)) {
|
|
291
|
-
label.push("<small>[auth</small> <b>".concat(auth_asym_id, "</b><small>]</small>"));
|
|
292
|
-
}
|
|
293
|
-
else {
|
|
294
|
-
label.push("<b>".concat(label_asym_id, "</b> <small>[auth</small> <b>").concat(auth_asym_id, "</b><small>]</small>"));
|
|
295
|
-
}
|
|
296
|
-
}
|
|
297
|
-
}
|
|
298
|
-
if (label.length > 0 && occupancy !== 1 && !hideOccupancy) {
|
|
299
|
-
label[0] = "".concat(label[0], " <small>[occupancy</small> <b>").concat(Math.round(100 * occupancy) / 100, "</b><small>]</small>");
|
|
300
|
-
}
|
|
301
|
-
return label.reverse();
|
|
302
|
-
}
|
|
303
|
-
function _coarseElementLabel(location, granularity) {
|
|
304
|
-
var asym_id = structure_1.StructureProperties.coarse.asym_id(location);
|
|
305
|
-
var seq_id_begin = structure_1.StructureProperties.coarse.seq_id_begin(location);
|
|
306
|
-
var seq_id_end = structure_1.StructureProperties.coarse.seq_id_end(location);
|
|
307
|
-
var label = [];
|
|
308
|
-
switch (granularity) {
|
|
309
|
-
case 'element':
|
|
310
|
-
case 'conformation':
|
|
311
|
-
case 'residue':
|
|
312
|
-
if (seq_id_begin === seq_id_end) {
|
|
313
|
-
var entityIndex = structure_1.StructureProperties.coarse.entityKey(location);
|
|
314
|
-
var seq = location.unit.model.sequence.byEntityKey[entityIndex];
|
|
315
|
-
var comp_id = seq.sequence.compId.value(seq_id_begin - 1); // 1-indexed
|
|
316
|
-
label.push("<b>".concat(comp_id, " ").concat(seq_id_begin, "</b>"));
|
|
317
|
-
}
|
|
318
|
-
else {
|
|
319
|
-
label.push("<b>".concat(seq_id_begin, "-").concat(seq_id_end, "</b>"));
|
|
320
|
-
}
|
|
321
|
-
case 'chain':
|
|
322
|
-
label.push("<b>".concat(asym_id, "</b>"));
|
|
323
|
-
}
|
|
324
|
-
return label.reverse();
|
|
325
|
-
}
|
|
326
|
-
//
|
|
327
|
-
function distanceLabel(pair, options) {
|
|
328
|
-
if (options === void 0) { options = {}; }
|
|
329
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), { measureOnly: false, unitLabel: '\u212B' }), options);
|
|
330
|
-
var _a = pair.loci.map(function (l) { return loci_1.Loci.getCenter(l); }), cA = _a[0], cB = _a[1];
|
|
331
|
-
var distance = "".concat(linear_algebra_1.Vec3.distance(cA, cB).toFixed(2), " ").concat(o.unitLabel);
|
|
332
|
-
if (o.measureOnly)
|
|
333
|
-
return distance;
|
|
334
|
-
var label = bundleLabel(pair, o);
|
|
335
|
-
return o.condensed ? "".concat(distance, " | ").concat(label) : "Distance ".concat(distance, "</br>").concat(label);
|
|
336
|
-
}
|
|
337
|
-
exports.distanceLabel = distanceLabel;
|
|
338
|
-
function angleLabel(triple, options) {
|
|
339
|
-
if (options === void 0) { options = {}; }
|
|
340
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), { measureOnly: false }), options);
|
|
341
|
-
var _a = triple.loci.map(function (l) { return loci_1.Loci.getCenter(l); }), cA = _a[0], cB = _a[1], cC = _a[2];
|
|
342
|
-
var vAB = linear_algebra_1.Vec3.sub((0, linear_algebra_1.Vec3)(), cA, cB);
|
|
343
|
-
var vCB = linear_algebra_1.Vec3.sub((0, linear_algebra_1.Vec3)(), cC, cB);
|
|
344
|
-
var angle = "".concat((0, misc_1.radToDeg)(linear_algebra_1.Vec3.angle(vAB, vCB)).toFixed(2), "\u00B0");
|
|
345
|
-
if (o.measureOnly)
|
|
346
|
-
return angle;
|
|
347
|
-
var label = bundleLabel(triple, o);
|
|
348
|
-
return o.condensed ? "".concat(angle, " | ").concat(label) : "Angle ".concat(angle, "</br>").concat(label);
|
|
349
|
-
}
|
|
350
|
-
exports.angleLabel = angleLabel;
|
|
351
|
-
function dihedralLabel(quad, options) {
|
|
352
|
-
if (options === void 0) { options = {}; }
|
|
353
|
-
var o = (0, tslib_1.__assign)((0, tslib_1.__assign)((0, tslib_1.__assign)({}, exports.DefaultLabelOptions), { measureOnly: false }), options);
|
|
354
|
-
var _a = quad.loci.map(function (l) { return loci_1.Loci.getCenter(l); }), cA = _a[0], cB = _a[1], cC = _a[2], cD = _a[3];
|
|
355
|
-
var dihedral = "".concat((0, misc_1.radToDeg)(linear_algebra_1.Vec3.dihedralAngle(cA, cB, cC, cD)).toFixed(2), "\u00B0");
|
|
356
|
-
if (o.measureOnly)
|
|
357
|
-
return dihedral;
|
|
358
|
-
var label = bundleLabel(quad, o);
|
|
359
|
-
return o.condensed ? "".concat(dihedral, " | ").concat(label) : "Dihedral ".concat(dihedral, "</br>").concat(label);
|
|
360
|
-
}
|
|
361
|
-
exports.dihedralLabel = dihedralLabel;
|
|
362
|
-
//# sourceMappingURL=label.js.map
|