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 Jiří Černý <jiri.cerny@ibt.cas.cz>
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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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exports.ConfalPyramidsRepresentationProvider = exports.ConfalPyramidsRepresentation = exports.getConfalPyramidsParams = exports.ConfalPyramidsParams = void 0;
|
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var tslib_1 = require("tslib");
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11
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var property_1 = require("./property");
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12
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var util_1 = require("./util");
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13
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var types_1 = require("./types");
|
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14
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var mesh_1 = require("../../../mol-geo/geometry/mesh/mesh");
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15
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var mesh_builder_1 = require("../../../mol-geo/geometry/mesh/mesh-builder");
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16
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var primitive_1 = require("../../../mol-geo/primitive/primitive");
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var location_iterator_1 = require("../../../mol-geo/util/location-iterator");
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var linear_algebra_1 = require("../../../mol-math/linear-algebra");
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var loci_1 = require("../../../mol-model/loci");
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20
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var structure_1 = require("../../../mol-model/structure");
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21
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var representation_1 = require("../../../mol-repr/representation");
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var representation_2 = require("../../../mol-repr/structure/representation");
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var units_visual_1 = require("../../../mol-repr/structure/units-visual");
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var common_1 = require("../../../mol-repr/structure/visual/util/common");
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var param_definition_1 = require("../../../mol-util/param-definition");
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var location_1 = require("../../../mol-model/location");
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var t = linear_algebra_1.Mat4.identity();
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var w = linear_algebra_1.Vec3.zero();
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var mp = linear_algebra_1.Vec3.zero();
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30
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function calcMidpoint(mp, v, w) {
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31
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linear_algebra_1.Vec3.sub(mp, v, w);
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linear_algebra_1.Vec3.scale(mp, mp, 0.5);
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linear_algebra_1.Vec3.add(mp, mp, w);
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}
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35
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function shiftVertex(vec, ref, scale) {
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36
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linear_algebra_1.Vec3.sub(w, vec, ref);
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linear_algebra_1.Vec3.scale(w, w, scale);
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linear_algebra_1.Vec3.add(vec, vec, w);
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}
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40
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var ConfalPyramidsMeshParams = (0, tslib_1.__assign)({}, units_visual_1.UnitsMeshParams);
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41
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function createConfalPyramidsIterator(structureGroup) {
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42
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var structure = structureGroup.structure, group = structureGroup.group;
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var instanceCount = group.units.length;
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var prop = property_1.ConfalPyramidsProvider.get(structure.model).value;
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if (prop === undefined || prop.data === undefined) {
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return (0, location_iterator_1.LocationIterator)(0, 1, 1, function () { return location_1.NullLocation; });
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}
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var locations = prop.data.locations;
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49
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var getLocation = function (groupIndex, instanceIndex) {
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if (locations.length <= groupIndex)
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|
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return location_1.NullLocation;
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return locations[groupIndex];
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};
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return (0, location_iterator_1.LocationIterator)(locations.length, instanceCount, 1, getLocation);
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}
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56
|
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function createConfalPyramidsMesh(ctx, unit, structure, theme, props, mesh) {
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57
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if (!structure_1.Unit.isAtomic(unit))
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return mesh_1.Mesh.createEmpty(mesh);
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59
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var prop = property_1.ConfalPyramidsProvider.get(structure.model).value;
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if (prop === undefined || prop.data === undefined)
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return mesh_1.Mesh.createEmpty(mesh);
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var pyramids = prop.data.pyramids;
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|
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if (pyramids.length === 0)
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|
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return mesh_1.Mesh.createEmpty(mesh);
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65
|
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var mb = mesh_builder_1.MeshBuilder.createState(512, 512, mesh);
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66
|
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var handler = function (pyramid, first, second, firsLocIndex, secondLocIndex) {
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67
|
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if (firsLocIndex === -1 || secondLocIndex === -1)
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throw new Error('Invalid location index');
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|
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var scale = (pyramid.confal_score - 20.0) / 100.0;
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70
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var O3 = first.O3.pos;
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71
|
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var OP1 = second.OP1.pos;
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|
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var OP2 = second.OP2.pos;
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|
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var O5 = second.O5.pos;
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|
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var P = second.P.pos;
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|
-
shiftVertex(O3, P, scale);
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76
|
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shiftVertex(OP1, P, scale);
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|
-
shiftVertex(OP2, P, scale);
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|
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shiftVertex(O5, P, scale);
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|
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calcMidpoint(mp, O3, O5);
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|
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mb.currentGroup = firsLocIndex;
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81
|
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var pb = (0, primitive_1.PrimitiveBuilder)(3);
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|
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/* Upper part (for first residue in step) */
|
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83
|
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pb.add(O3, OP1, OP2);
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84
|
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pb.add(O3, mp, OP1);
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|
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pb.add(O3, OP2, mp);
|
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|
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mesh_builder_1.MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
|
|
87
|
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/* Lower part (for second residue in step */
|
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|
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mb.currentGroup = secondLocIndex;
|
|
89
|
-
pb = (0, primitive_1.PrimitiveBuilder)(3);
|
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90
|
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pb.add(mp, O5, OP1);
|
|
91
|
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pb.add(mp, OP2, O5);
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|
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pb.add(O5, OP2, OP1);
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|
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mesh_builder_1.MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
|
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|
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};
|
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|
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var walker = new util_1.ConfalPyramidsUtil.UnitWalker(structure, unit, handler);
|
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|
-
walker.walk();
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|
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return mesh_builder_1.MeshBuilder.getMesh(mb);
|
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|
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}
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|
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function getConfalPyramidLoci(pickingId, structureGroup, id) {
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|
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var groupId = pickingId.groupId, objectId = pickingId.objectId, instanceId = pickingId.instanceId;
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|
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if (objectId !== id)
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|
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return loci_1.EmptyLoci;
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|
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|
-
var structure = structureGroup.structure;
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|
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var unit = structureGroup.group.units[instanceId];
|
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105
|
-
if (!structure_1.Unit.isAtomic(unit))
|
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return loci_1.EmptyLoci;
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|
-
var prop = property_1.ConfalPyramidsProvider.get(structure.model).value;
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|
108
|
-
if (prop === undefined || prop.data === undefined)
|
|
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|
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return loci_1.EmptyLoci;
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110
|
-
var locations = prop.data.locations;
|
|
111
|
-
if (locations.length <= groupId)
|
|
112
|
-
return loci_1.EmptyLoci;
|
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113
|
-
var altId = structure_1.StructureProperties.atom.label_alt_id(types_1.ConfalPyramidsTypes.toElementLocation(locations[groupId]));
|
|
114
|
-
var rI = unit.residueIndex[locations[groupId].element.element];
|
|
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|
-
return (0, common_1.getAltResidueLociFromId)(structure, unit, rI, altId);
|
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116
|
-
}
|
|
117
|
-
function eachConfalPyramid(loci, structureGroup, apply) {
|
|
118
|
-
return false; // TODO: Implement me
|
|
119
|
-
}
|
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120
|
-
function ConfalPyramidsVisual(materialId) {
|
|
121
|
-
return (0, units_visual_1.UnitsMeshVisual)({
|
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|
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defaultProps: param_definition_1.ParamDefinition.getDefaultValues(ConfalPyramidsMeshParams),
|
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|
-
createGeometry: createConfalPyramidsMesh,
|
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|
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createLocationIterator: createConfalPyramidsIterator,
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125
|
-
getLoci: getConfalPyramidLoci,
|
|
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|
-
eachLocation: eachConfalPyramid,
|
|
127
|
-
setUpdateState: function (state, newProps, currentProps) {
|
|
128
|
-
}
|
|
129
|
-
}, materialId);
|
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|
-
}
|
|
131
|
-
var ConfalPyramidsVisuals = {
|
|
132
|
-
'confal-pyramids-symbol': function (ctx, getParams) { return (0, representation_2.UnitsRepresentation)('Confal Pyramids Symbol Mesh', ctx, getParams, ConfalPyramidsVisual); },
|
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|
-
};
|
|
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|
-
exports.ConfalPyramidsParams = (0, tslib_1.__assign)({}, units_visual_1.UnitsMeshParams);
|
|
135
|
-
function getConfalPyramidsParams(ctx, structure) {
|
|
136
|
-
return param_definition_1.ParamDefinition.clone(exports.ConfalPyramidsParams);
|
|
137
|
-
}
|
|
138
|
-
exports.getConfalPyramidsParams = getConfalPyramidsParams;
|
|
139
|
-
function ConfalPyramidsRepresentation(ctx, getParams) {
|
|
140
|
-
var repr = representation_1.Representation.createMulti('Confal Pyramids', ctx, getParams, representation_2.StructureRepresentationStateBuilder, ConfalPyramidsVisuals);
|
|
141
|
-
return repr;
|
|
142
|
-
}
|
|
143
|
-
exports.ConfalPyramidsRepresentation = ConfalPyramidsRepresentation;
|
|
144
|
-
exports.ConfalPyramidsRepresentationProvider = (0, representation_2.StructureRepresentationProvider)({
|
|
145
|
-
name: 'confal-pyramids',
|
|
146
|
-
label: 'Confal Pyramids',
|
|
147
|
-
description: 'Displays schematic depiction of conformer classes and confal values',
|
|
148
|
-
factory: ConfalPyramidsRepresentation,
|
|
149
|
-
getParams: getConfalPyramidsParams,
|
|
150
|
-
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.ConfalPyramidsParams),
|
|
151
|
-
defaultColorTheme: { name: 'confal-pyramids' },
|
|
152
|
-
defaultSizeTheme: { name: 'uniform' },
|
|
153
|
-
isApplicable: function (structure) { return structure.models.some(function (m) { return property_1.ConfalPyramids.isApplicable(m); }); },
|
|
154
|
-
ensureCustomProperties: {
|
|
155
|
-
attach: function (ctx, structure) { return property_1.ConfalPyramidsProvider.attach(ctx, structure.model, void 0, true); },
|
|
156
|
-
detach: function (data) { return property_1.ConfalPyramidsProvider.ref(data.model, false); },
|
|
157
|
-
}
|
|
158
|
-
});
|
|
159
|
-
//# sourceMappingURL=representation.js.map
|
|
@@ -1,27 +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 Michal Malý <michal.maly@ibt.cas.cz>
|
|
6
|
-
* @author Jiří Černý <jiri.cerny@ibt.cas.cz>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
9
|
-
exports.ConfalPyramidsTypes = void 0;
|
|
10
|
-
var location_1 = require("../../../mol-model/location");
|
|
11
|
-
var structure_1 = require("../../../mol-model/structure");
|
|
12
|
-
var ConfalPyramidsTypes;
|
|
13
|
-
(function (ConfalPyramidsTypes) {
|
|
14
|
-
function Location(pyramid, isLower, structure, unit, element) {
|
|
15
|
-
return (0, location_1.DataLocation)('pyramid', { pyramid: pyramid, isLower: isLower }, { structure: structure, unit: unit, element: element });
|
|
16
|
-
}
|
|
17
|
-
ConfalPyramidsTypes.Location = Location;
|
|
18
|
-
function isLocation(x) {
|
|
19
|
-
return !!x && x.kind === 'data-location' && x.tag === 'pyramid';
|
|
20
|
-
}
|
|
21
|
-
ConfalPyramidsTypes.isLocation = isLocation;
|
|
22
|
-
function toElementLocation(location) {
|
|
23
|
-
return structure_1.StructureElement.Location.create(location.element.structure, location.element.unit, location.element.element);
|
|
24
|
-
}
|
|
25
|
-
ConfalPyramidsTypes.toElementLocation = toElementLocation;
|
|
26
|
-
})(ConfalPyramidsTypes = exports.ConfalPyramidsTypes || (exports.ConfalPyramidsTypes = {}));
|
|
27
|
-
//# sourceMappingURL=types.js.map
|
|
@@ -1,234 +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 Michal Malý <michal.maly@ibt.cas.cz>
|
|
6
|
-
* @author Jiří Černý <jiri.cerny@ibt.cas.cz>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
9
|
-
exports.ConfalPyramidsUtil = void 0;
|
|
10
|
-
var tslib_1 = require("tslib");
|
|
11
|
-
var property_1 = require("./property");
|
|
12
|
-
var int_1 = require("../../../mol-data/int");
|
|
13
|
-
var linear_algebra_1 = require("../../../mol-math/linear-algebra");
|
|
14
|
-
var structure_1 = require("../../../mol-model/structure");
|
|
15
|
-
var ConfalPyramidsUtil;
|
|
16
|
-
(function (ConfalPyramidsUtil) {
|
|
17
|
-
function residueInfoFromLocation(loc) {
|
|
18
|
-
return {
|
|
19
|
-
PDB_model_num: structure_1.StructureProperties.unit.model_num(loc),
|
|
20
|
-
asym_id: structure_1.StructureProperties.chain.label_asym_id(loc),
|
|
21
|
-
auth_asym_id: structure_1.StructureProperties.chain.auth_asym_id(loc),
|
|
22
|
-
seq_id: structure_1.StructureProperties.residue.label_seq_id(loc),
|
|
23
|
-
auth_seq_id: structure_1.StructureProperties.residue.auth_seq_id(loc),
|
|
24
|
-
comp_id: structure_1.StructureProperties.atom.label_comp_id(loc),
|
|
25
|
-
alt_id: structure_1.StructureProperties.atom.label_alt_id(loc),
|
|
26
|
-
ins_code: structure_1.StructureProperties.residue.pdbx_PDB_ins_code(loc)
|
|
27
|
-
};
|
|
28
|
-
}
|
|
29
|
-
function hasMultipleModels(unit) {
|
|
30
|
-
var prop = property_1.ConfalPyramidsProvider.get(unit.model).value;
|
|
31
|
-
if (prop === undefined || prop.data === undefined)
|
|
32
|
-
throw new Error('No custom properties data');
|
|
33
|
-
return prop.data.hasMultipleModels;
|
|
34
|
-
}
|
|
35
|
-
ConfalPyramidsUtil.hasMultipleModels = hasMultipleModels;
|
|
36
|
-
function getPossibleAltIdsIndices(eIFirst, eILast, structure, unit) {
|
|
37
|
-
var loc = structure_1.StructureElement.Location.create(structure, unit, -1);
|
|
38
|
-
var uIFirst = int_1.OrderedSet.indexOf(unit.elements, eIFirst);
|
|
39
|
-
var uILast = int_1.OrderedSet.indexOf(unit.elements, eILast);
|
|
40
|
-
var possibleAltIds = [];
|
|
41
|
-
for (var uI = uIFirst; uI <= uILast; uI++) {
|
|
42
|
-
loc.element = unit.elements[uI];
|
|
43
|
-
var altId = structure_1.StructureProperties.atom.label_alt_id(loc);
|
|
44
|
-
if (altId !== '' && !possibleAltIds.includes(altId))
|
|
45
|
-
possibleAltIds.push(altId);
|
|
46
|
-
}
|
|
47
|
-
return possibleAltIds;
|
|
48
|
-
}
|
|
49
|
-
function getPossibleAltIdsResidue(residue, structure, unit) {
|
|
50
|
-
return getPossibleAltIdsIndices(unit.elements[residue.start], unit.elements[residue.end - 1], structure, unit);
|
|
51
|
-
}
|
|
52
|
-
var Utility = /** @class */ (function () {
|
|
53
|
-
function Utility(unit) {
|
|
54
|
-
var prop = property_1.ConfalPyramidsProvider.get(unit.model).value;
|
|
55
|
-
if (prop === undefined || prop.data === undefined)
|
|
56
|
-
throw new Error('No custom properties data');
|
|
57
|
-
this.data = prop.data;
|
|
58
|
-
this.hasMultipleModels = hasMultipleModels(unit);
|
|
59
|
-
this.entryId = unit.model.entryId.toLowerCase();
|
|
60
|
-
this.modelNum = unit.model.modelNum;
|
|
61
|
-
}
|
|
62
|
-
Utility.prototype.getPyramidByName = function (name) {
|
|
63
|
-
var index = this.data.names.get(name);
|
|
64
|
-
if (index === undefined)
|
|
65
|
-
return { pyramid: undefined, index: -1 };
|
|
66
|
-
return { pyramid: this.data.pyramids[index], index: index };
|
|
67
|
-
};
|
|
68
|
-
Utility.prototype.stepToName = function (entry_id, modelNum, locFirst, locSecond, fakeAltId_1, fakeAltId_2) {
|
|
69
|
-
var first = residueInfoFromLocation(locFirst);
|
|
70
|
-
var second = residueInfoFromLocation(locSecond);
|
|
71
|
-
var model_id = this.hasMultipleModels ? "-m".concat(modelNum) : '';
|
|
72
|
-
var alt_id_1 = fakeAltId_1 !== '' ? ".".concat(fakeAltId_1) : (first.alt_id.length ? ".".concat(first.alt_id) : '');
|
|
73
|
-
var alt_id_2 = fakeAltId_2 !== '' ? ".".concat(fakeAltId_2) : (second.alt_id.length ? ".".concat(second.alt_id) : '');
|
|
74
|
-
var ins_code_1 = first.ins_code.length ? ".".concat(first.ins_code) : '';
|
|
75
|
-
var ins_code_2 = second.ins_code.length ? ".".concat(second.ins_code) : '';
|
|
76
|
-
return "".concat(entry_id).concat(model_id, "_").concat(first.auth_asym_id, "_").concat(first.comp_id).concat(alt_id_1, "_").concat(first.auth_seq_id).concat(ins_code_1, "_").concat(second.comp_id).concat(alt_id_2, "_").concat(second.auth_seq_id).concat(ins_code_2);
|
|
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};
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78
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return Utility;
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79
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}());
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80
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-
var UnitWalker = /** @class */ (function (_super) {
|
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81
|
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(0, tslib_1.__extends)(UnitWalker, _super);
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82
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function UnitWalker(structure, unit, handler) {
|
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83
|
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var _this = _super.call(this, unit) || this;
|
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84
|
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_this.structure = structure;
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85
|
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_this.unit = unit;
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86
|
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_this.handler = handler;
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87
|
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_this.chainIt = int_1.Segmentation.transientSegments(unit.model.atomicHierarchy.chainAtomSegments, unit.elements);
|
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88
|
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_this.residueIt = int_1.Segmentation.transientSegments(unit.model.atomicHierarchy.residueAtomSegments, unit.elements);
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89
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return _this;
|
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90
|
-
}
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91
|
-
UnitWalker.prototype.getAtomIndices = function (names, residue) {
|
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92
|
-
var rI = residue.start;
|
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93
|
-
var rILast = residue.end - 1;
|
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94
|
-
var indices = [];
|
|
95
|
-
for (; rI !== rILast; rI++) {
|
|
96
|
-
var eI = this.unit.elements[rI];
|
|
97
|
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var loc = structure_1.StructureElement.Location.create(this.structure, this.unit, eI);
|
|
98
|
-
var thisName = structure_1.StructureProperties.atom.label_atom_id(loc);
|
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99
|
-
if (names.includes(thisName))
|
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100
|
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indices.push(eI);
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|
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}
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102
|
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if (indices.length === 0)
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103
|
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throw new Error("Element ".concat(name, " not found on residue ").concat(residue.index));
|
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|
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return indices;
|
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105
|
-
};
|
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106
|
-
UnitWalker.prototype.getAtomPositions = function (indices) {
|
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107
|
-
var pos = this.unit.conformation.invariantPosition;
|
|
108
|
-
var positions = [];
|
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109
|
-
for (var _i = 0, indices_1 = indices; _i < indices_1.length; _i++) {
|
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110
|
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var eI = indices_1[_i];
|
|
111
|
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var v = linear_algebra_1.Vec3.zero();
|
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112
|
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pos(eI, v);
|
|
113
|
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positions.push(v);
|
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114
|
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}
|
|
115
|
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return positions;
|
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116
|
-
};
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|
117
|
-
UnitWalker.prototype.handleStep = function (firstAtoms, secondAtoms) {
|
|
118
|
-
var _this = this;
|
|
119
|
-
var modelNum = this.hasMultipleModels ? this.modelNum : -1;
|
|
120
|
-
var ok = false;
|
|
121
|
-
var firstLoc = structure_1.StructureElement.Location.create(this.structure, this.unit, -1);
|
|
122
|
-
var secondLoc = structure_1.StructureElement.Location.create(this.structure, this.unit, -1);
|
|
123
|
-
for (var i = 0; i < firstAtoms.length; i++) {
|
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124
|
-
var first = firstAtoms[i];
|
|
125
|
-
for (var j = 0; j < secondAtoms.length; j++) {
|
|
126
|
-
var second = secondAtoms[j];
|
|
127
|
-
firstLoc.element = first.O3.index;
|
|
128
|
-
secondLoc.element = second.OP1.index;
|
|
129
|
-
var name_1 = this.stepToName(this.entryId, modelNum, firstLoc, secondLoc, first.O3.fakeAltId, second.OP1.fakeAltId);
|
|
130
|
-
var _a = this.getPyramidByName(name_1), pyramid = _a.pyramid, index = _a.index;
|
|
131
|
-
if (pyramid !== undefined) {
|
|
132
|
-
var setLoc = function (loc, eI) {
|
|
133
|
-
loc.element.structure = _this.structure;
|
|
134
|
-
loc.element.unit = _this.unit;
|
|
135
|
-
loc.element.element = eI;
|
|
136
|
-
};
|
|
137
|
-
var locIndex = index * 2;
|
|
138
|
-
setLoc(this.data.locations[locIndex], firstLoc.element);
|
|
139
|
-
setLoc(this.data.locations[locIndex + 1], secondLoc.element);
|
|
140
|
-
this.handler(pyramid, first, second, locIndex, locIndex + 1);
|
|
141
|
-
ok = true;
|
|
142
|
-
}
|
|
143
|
-
}
|
|
144
|
-
}
|
|
145
|
-
if (!ok)
|
|
146
|
-
throw new Error('Bogus step');
|
|
147
|
-
};
|
|
148
|
-
UnitWalker.prototype.processFirstResidue = function (residue, possibleAltIds) {
|
|
149
|
-
var indO3 = this.getAtomIndices(['O3\'', 'O3*'], residue);
|
|
150
|
-
var posO3 = this.getAtomPositions(indO3);
|
|
151
|
-
var altPos = [
|
|
152
|
-
{ O3: { pos: posO3[0], index: indO3[0], fakeAltId: '' } }
|
|
153
|
-
];
|
|
154
|
-
for (var i = 1; i < indO3.length; i++) {
|
|
155
|
-
altPos.push({ O3: { pos: posO3[i], index: indO3[i], fakeAltId: '' } });
|
|
156
|
-
}
|
|
157
|
-
if (altPos.length === 1 && possibleAltIds.length > 1) {
|
|
158
|
-
/* We have some alternate positions on the residue but O3 does not have any - fake them */
|
|
159
|
-
altPos[0].O3.fakeAltId = possibleAltIds[0];
|
|
160
|
-
for (var i = 1; i < possibleAltIds.length; i++)
|
|
161
|
-
altPos.push({ O3: { pos: posO3[0], index: indO3[0], fakeAltId: possibleAltIds[i] } });
|
|
162
|
-
}
|
|
163
|
-
return altPos;
|
|
164
|
-
};
|
|
165
|
-
UnitWalker.prototype.processSecondResidue = function (residue, possibleAltIds) {
|
|
166
|
-
var indOP1 = this.getAtomIndices(['OP1'], residue);
|
|
167
|
-
var indOP2 = this.getAtomIndices(['OP2'], residue);
|
|
168
|
-
var indO5 = this.getAtomIndices(['O5\'', 'O5*'], residue);
|
|
169
|
-
var indP = this.getAtomIndices(['P'], residue);
|
|
170
|
-
var posOP1 = this.getAtomPositions(indOP1);
|
|
171
|
-
var posOP2 = this.getAtomPositions(indOP2);
|
|
172
|
-
var posO5 = this.getAtomPositions(indO5);
|
|
173
|
-
var posP = this.getAtomPositions(indP);
|
|
174
|
-
var infoOP1 = [];
|
|
175
|
-
/* We use OP1 as "pivotal" atom. There is no specific reason
|
|
176
|
-
* to pick OP1, it is as good a choice as any other atom
|
|
177
|
-
*/
|
|
178
|
-
if (indOP1.length === 1 && possibleAltIds.length > 1) {
|
|
179
|
-
/* No altIds on OP1, fake them */
|
|
180
|
-
for (var _i = 0, possibleAltIds_1 = possibleAltIds; _i < possibleAltIds_1.length; _i++) {
|
|
181
|
-
var altId = possibleAltIds_1[_i];
|
|
182
|
-
infoOP1.push({ pos: posOP1[0], index: indOP1[0], fakeAltId: altId });
|
|
183
|
-
}
|
|
184
|
-
}
|
|
185
|
-
else {
|
|
186
|
-
for (var i = 0; i < indOP1.length; i++)
|
|
187
|
-
infoOP1.push({ pos: posOP1[i], index: indOP1[i], fakeAltId: '' });
|
|
188
|
-
}
|
|
189
|
-
var mkInfo = function (i, indices, positions, altId) {
|
|
190
|
-
if (i >= indices.length) {
|
|
191
|
-
var last = indices.length - 1;
|
|
192
|
-
return { pos: positions[last], index: indices[last], fakeAltId: altId };
|
|
193
|
-
}
|
|
194
|
-
return { pos: positions[i], index: indices[i], fakeAltId: altId };
|
|
195
|
-
};
|
|
196
|
-
var altPos = [];
|
|
197
|
-
for (var i = 0; i < infoOP1.length; i++) {
|
|
198
|
-
var altId = infoOP1[i].fakeAltId;
|
|
199
|
-
var OP2 = mkInfo(i, indOP2, posOP2, altId);
|
|
200
|
-
var O5 = mkInfo(i, indO5, posO5, altId);
|
|
201
|
-
var P = mkInfo(i, indP, posP, altId);
|
|
202
|
-
altPos.push({ OP1: infoOP1[i], OP2: OP2, O5: O5, P: P });
|
|
203
|
-
}
|
|
204
|
-
return altPos;
|
|
205
|
-
};
|
|
206
|
-
UnitWalker.prototype.step = function (residue) {
|
|
207
|
-
var firstPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
|
|
208
|
-
var firstAtoms = this.processFirstResidue(residue, firstPossibleAltIds);
|
|
209
|
-
residue = this.residueIt.move();
|
|
210
|
-
var secondPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
|
|
211
|
-
var secondAtoms = this.processSecondResidue(residue, secondPossibleAltIds);
|
|
212
|
-
return { firstAtoms: firstAtoms, secondAtoms: secondAtoms };
|
|
213
|
-
};
|
|
214
|
-
UnitWalker.prototype.walk = function () {
|
|
215
|
-
while (this.chainIt.hasNext) {
|
|
216
|
-
this.residueIt.setSegment(this.chainIt.move());
|
|
217
|
-
var residue = this.residueIt.move();
|
|
218
|
-
while (this.residueIt.hasNext) {
|
|
219
|
-
try {
|
|
220
|
-
var _a = this.step(residue), firstAtoms = _a.firstAtoms, secondAtoms = _a.secondAtoms;
|
|
221
|
-
this.handleStep(firstAtoms, secondAtoms);
|
|
222
|
-
}
|
|
223
|
-
catch (error) {
|
|
224
|
-
/* Skip and move along */
|
|
225
|
-
residue = this.residueIt.move();
|
|
226
|
-
}
|
|
227
|
-
}
|
|
228
|
-
}
|
|
229
|
-
};
|
|
230
|
-
return UnitWalker;
|
|
231
|
-
}(Utility));
|
|
232
|
-
ConfalPyramidsUtil.UnitWalker = UnitWalker;
|
|
233
|
-
})(ConfalPyramidsUtil = exports.ConfalPyramidsUtil || (exports.ConfalPyramidsUtil = {}));
|
|
234
|
-
//# sourceMappingURL=util.js.map
|
|
@@ -1,12 +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 Michal Malý <michal.maly@ibt.cas.cz>
|
|
6
|
-
* @author Jiří Černý <jiri.cerny@ibt.cas.cz>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
9
|
-
exports.DnatcoConfalPyramids = void 0;
|
|
10
|
-
var behavior_1 = require("./confal-pyramids/behavior");
|
|
11
|
-
Object.defineProperty(exports, "DnatcoConfalPyramids", { enumerable: true, get: function () { return behavior_1.DnatcoConfalPyramids; } });
|
|
12
|
-
//# sourceMappingURL=index.js.map
|
|
@@ -1,71 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
6
|
-
*/
|
|
7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
exports.getG3dDataBlock = exports.getG3dHeader = void 0;
|
|
9
|
-
var tslib_1 = require("tslib");
|
|
10
|
-
var decode_1 = require("../../mol-io/common/msgpack/decode");
|
|
11
|
-
var mol_task_1 = require("../../mol-task");
|
|
12
|
-
var zip_1 = require("../../mol-util/zip/zip");
|
|
13
|
-
var HEADER_SIZE = 64000;
|
|
14
|
-
function getG3dHeader(ctx, urlOrData) {
|
|
15
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
16
|
-
var data, last, header;
|
|
17
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
18
|
-
switch (_a.label) {
|
|
19
|
-
case 0: return [4 /*yield*/, getRawData(ctx, urlOrData, { offset: 0, size: HEADER_SIZE })];
|
|
20
|
-
case 1:
|
|
21
|
-
data = _a.sent();
|
|
22
|
-
last = data.length - 1;
|
|
23
|
-
for (; last >= 0; last--) {
|
|
24
|
-
if (data[last] !== 0)
|
|
25
|
-
break;
|
|
26
|
-
}
|
|
27
|
-
header = (0, decode_1.decodeMsgPack)(data.slice(0, last + 1));
|
|
28
|
-
return [2 /*return*/, header];
|
|
29
|
-
}
|
|
30
|
-
});
|
|
31
|
-
});
|
|
32
|
-
}
|
|
33
|
-
exports.getG3dHeader = getG3dHeader;
|
|
34
|
-
function getG3dDataBlock(ctx, header, urlOrData, resolution) {
|
|
35
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
36
|
-
var data, unzipped;
|
|
37
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
38
|
-
switch (_a.label) {
|
|
39
|
-
case 0:
|
|
40
|
-
if (!header.offsets[resolution])
|
|
41
|
-
throw new Error("Resolution ".concat(resolution, " not available."));
|
|
42
|
-
return [4 /*yield*/, getRawData(ctx, urlOrData, header.offsets[resolution])];
|
|
43
|
-
case 1:
|
|
44
|
-
data = _a.sent();
|
|
45
|
-
return [4 /*yield*/, ctx.runTask(mol_task_1.Task.create('Unzip', function (ctx) { return (0, zip_1.inflate)(ctx, data); }))];
|
|
46
|
-
case 2:
|
|
47
|
-
unzipped = _a.sent();
|
|
48
|
-
return [2 /*return*/, {
|
|
49
|
-
header: header,
|
|
50
|
-
resolution: resolution,
|
|
51
|
-
data: (0, decode_1.decodeMsgPack)(unzipped)
|
|
52
|
-
}];
|
|
53
|
-
}
|
|
54
|
-
});
|
|
55
|
-
});
|
|
56
|
-
}
|
|
57
|
-
exports.getG3dDataBlock = getG3dDataBlock;
|
|
58
|
-
function getRawData(ctx, urlOrData, range) {
|
|
59
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
60
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
61
|
-
switch (_a.label) {
|
|
62
|
-
case 0:
|
|
63
|
-
if (!(typeof urlOrData === 'string')) return [3 /*break*/, 2];
|
|
64
|
-
return [4 /*yield*/, ctx.runTask(ctx.fetch({ url: urlOrData, headers: [['Range', "bytes=".concat(range.offset, "-").concat(range.offset + range.size - 1)]], type: 'binary' }))];
|
|
65
|
-
case 1: return [2 /*return*/, _a.sent()];
|
|
66
|
-
case 2: return [2 /*return*/, urlOrData.slice(range.offset, range.offset + range.size)];
|
|
67
|
-
}
|
|
68
|
-
});
|
|
69
|
-
});
|
|
70
|
-
}
|
|
71
|
-
//# sourceMappingURL=data.js.map
|