molstar 3.0.0 → 3.0.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/LICENSE +20 -20
- package/README.md +194 -194
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/viewer/app.js +6 -3
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- package/lib/commonjs/apps/docking-viewer/viewport.d.ts +2 -2
- package/lib/commonjs/apps/viewer/app.d.ts +3 -3
- package/lib/commonjs/apps/viewer/app.js +8 -5
- package/lib/commonjs/extensions/anvil/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/anvil/representation.d.ts +5 -5
- package/lib/commonjs/extensions/cellpack/representation.d.ts +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.d.ts +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -3
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +5 -5
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.d.ts +3 -3
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -5
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +4 -4
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/base.d.ts +5 -5
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +1 -2
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +4 -4
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/text/text.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +1 -1
- package/lib/commonjs/mol-gl/renderer.d.ts +2 -2
- package/lib/commonjs/mol-gl/renderer.js +3 -3
- package/lib/commonjs/mol-gl/scene.d.ts +1 -1
- package/lib/commonjs/mol-model/loci.d.ts +20 -20
- package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit.d.ts +4 -4
- package/lib/commonjs/mol-model/volume/volume.d.ts +7 -0
- package/lib/commonjs/mol-model/volume/volume.js +18 -0
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +6 -6
- package/lib/commonjs/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +3 -3
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +4 -4
- package/lib/commonjs/mol-model-props/sequence/themes/best-database-mapping.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/behavior.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +4 -4
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +4 -4
- package/lib/commonjs/mol-plugin/commands.d.ts +2 -2
- package/lib/commonjs/mol-plugin/config.d.ts +1 -1
- package/lib/commonjs/mol-plugin/layout.d.ts +4 -4
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +3 -3
- package/lib/commonjs/mol-plugin-state/actions/structure.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.js +3 -3
- package/lib/commonjs/mol-plugin-state/animation/built-in/model-index.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +11 -11
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy.d.ts +6 -6
- package/lib/commonjs/mol-plugin-state/builder/structure/representation-preset.d.ts +35 -13
- package/lib/commonjs/mol-plugin-state/builder/structure/representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +10 -10
- package/lib/commonjs/mol-plugin-state/formats/volume.js +1 -11
- package/lib/commonjs/mol-plugin-state/helpers/root-structure.d.ts +5 -5
- package/lib/commonjs/mol-plugin-state/helpers/structure-component.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/manager/interactivity.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/manager/structure/component.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/data.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/model.d.ts +7 -7
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +13 -13
- package/lib/commonjs/mol-plugin-ui/structure/measurements.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/selection.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/common.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/distance.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/label.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/params.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/registry.d.ts +25 -25
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/label.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/line.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/point.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-point.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +12 -12
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/label-text.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/util/bond.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/commonjs/mol-repr/structure/visual/util/common.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +6 -6
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +12 -12
- package/lib/commonjs/mol-repr/volume/registry.d.ts +8 -8
- package/lib/commonjs/mol-repr/volume/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/slice.d.ts +12 -12
- package/lib/commonjs/mol-theme/color/atom-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/chain-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-symbol.d.ts +44 -0
- package/lib/commonjs/mol-theme/color/element-symbol.js +15 -10
- package/lib/commonjs/mol-theme/color/entity-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/entity-id.js +14 -11
- package/lib/commonjs/mol-theme/color/entity-source.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/illustrative.d.ts +36 -36
- package/lib/commonjs/mol-theme/color/model-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-hkl.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-name.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/unit-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color.d.ts +51 -29
- package/lib/commonjs/mol-util/clip.d.ts +1 -1
- package/lib/commonjs/mol-util/color/palette.d.ts +3 -3
- package/lib/examples/alpha-orbitals/index.html +61 -61
- package/lib/examples/basic-wrapper/index.html +137 -137
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +2 -2
- package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/mol-canvas3d/passes/draw.js +3 -3
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/mol-gl/renderer.d.ts +2 -2
- package/lib/mol-gl/renderer.js +3 -3
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/mol-model/volume/volume.d.ts +7 -0
- package/lib/mol-model/volume/volume.js +18 -0
- package/lib/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +1 -1
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/mol-plugin-state/actions/volume.js +3 -3
- package/lib/mol-plugin-state/builder/structure/representation-preset.d.ts +27 -5
- package/lib/mol-plugin-state/formats/volume.js +1 -11
- package/lib/mol-plugin-ui/skin/base/base.scss +32 -32
- package/lib/mol-plugin-ui/skin/base/components/controls-base.scss +333 -333
- package/lib/mol-plugin-ui/skin/base/components/controls.scss +418 -418
- package/lib/mol-plugin-ui/skin/base/components/help.scss +27 -27
- package/lib/mol-plugin-ui/skin/base/components/line-graph.scss +67 -67
- package/lib/mol-plugin-ui/skin/base/components/log.scss +100 -100
- package/lib/mol-plugin-ui/skin/base/components/misc.scss +643 -643
- package/lib/mol-plugin-ui/skin/base/components/sequence.scss +125 -125
- package/lib/mol-plugin-ui/skin/base/components/slider.scss +165 -165
- package/lib/mol-plugin-ui/skin/base/components/tasks.scss +99 -99
- package/lib/mol-plugin-ui/skin/base/components/toast.scss +83 -83
- package/lib/mol-plugin-ui/skin/base/components/transformer.scss +163 -163
- package/lib/mol-plugin-ui/skin/base/components/viewport.scss +127 -127
- package/lib/mol-plugin-ui/skin/base/layout/common.scss +71 -71
- package/lib/mol-plugin-ui/skin/base/layout/controls-landscape.scss +89 -89
- package/lib/mol-plugin-ui/skin/base/layout/controls-outside.scss +98 -98
- package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
- package/lib/mol-plugin-ui/skin/base/layout.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/logo.scss +12 -12
- package/lib/mol-plugin-ui/skin/base/normalize.scss +209 -209
- package/lib/mol-plugin-ui/skin/base/ui.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/variables.scss +85 -85
- package/lib/mol-plugin-ui/skin/blue.scss +1 -1
- package/lib/mol-plugin-ui/skin/colors/blue.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/dark.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/light.scss +29 -29
- package/lib/mol-plugin-ui/skin/dark.scss +1 -1
- package/lib/mol-plugin-ui/skin/light.scss +1 -1
- package/lib/mol-repr/structure/visual/util/bond.d.ts +1 -1
- package/lib/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/mol-script/language/builder.d.ts +1 -0
- package/lib/mol-theme/color/element-symbol.d.ts +46 -2
- package/lib/mol-theme/color/element-symbol.js +15 -10
- package/lib/mol-theme/color/entity-id.js +14 -11
- package/lib/mol-theme/color/illustrative.d.ts +32 -32
- package/lib/mol-theme/color.d.ts +39 -17
- package/lib/servers/volume/config.js +3 -3
- package/lib/servers/volume/query.js +1 -1
- package/package.json +160 -163
- package/lib/commonjs/apps/docking-viewer/index.js +0 -253
- package/lib/commonjs/apps/docking-viewer/viewport.js +0 -326
- package/lib/commonjs/cli/chem-comp-dict/create-ions.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +0 -68
- package/lib/commonjs/cli/chem-comp-dict/create-table.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-table.js +0 -282
- package/lib/commonjs/cli/chem-comp-dict/util.d.ts +0 -146
- package/lib/commonjs/cli/chem-comp-dict/util.js +0 -144
- package/lib/commonjs/cli/cif2bcif/converter.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/converter.js +0 -187
- package/lib/commonjs/cli/cif2bcif/index.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/index.js +0 -81
- package/lib/commonjs/cli/cifschema/index.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/index.js +0 -397
- package/lib/commonjs/cli/cifschema/util/cif-dic.d.ts +0 -11
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +0 -456
- package/lib/commonjs/cli/cifschema/util/generate.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/util/generate.js +0 -158
- package/lib/commonjs/cli/cifschema/util/helper.d.ts +0 -10
- package/lib/commonjs/cli/cifschema/util/helper.js +0 -22
- package/lib/commonjs/cli/cifschema/util/schema.d.ts +0 -70
- package/lib/commonjs/cli/cifschema/util/schema.js +0 -64
- package/lib/commonjs/cli/lipid-params/index.d.ts +0 -7
- package/lib/commonjs/cli/lipid-params/index.js +0 -104
- package/lib/commonjs/cli/state-docs/index.js +0 -64
- package/lib/commonjs/cli/state-docs/pd-to-md.js +0 -80
- package/lib/commonjs/cli/structure-info/helpers.d.ts +0 -7
- package/lib/commonjs/cli/structure-info/helpers.js +0 -92
- package/lib/commonjs/cli/structure-info/model.js +0 -336
- package/lib/commonjs/cli/structure-info/volume.js +0 -115
- package/lib/commonjs/examples/alpha-orbitals/controls.js +0 -25
- package/lib/commonjs/examples/alpha-orbitals/example-data.js +0 -60260
- package/lib/commonjs/examples/alpha-orbitals/index.js +0 -230
- package/lib/commonjs/examples/basic-wrapper/coloring.js +0 -31
- package/lib/commonjs/examples/basic-wrapper/controls.js +0 -23
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +0 -49
- package/lib/commonjs/examples/basic-wrapper/index.js +0 -265
- package/lib/commonjs/examples/basic-wrapper/superposition.js +0 -191
- package/lib/commonjs/examples/domain-annotation-server/mapping.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +0 -111
- package/lib/commonjs/examples/domain-annotation-server/schemas.d.ts +0 -103
- package/lib/commonjs/examples/domain-annotation-server/schemas.js +0 -73
- package/lib/commonjs/examples/domain-annotation-server/server.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/server.js +0 -65
- package/lib/commonjs/examples/domain-annotation-server/test.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/test.js +0 -28
- package/lib/commonjs/examples/lighting/index.js +0 -145
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +0 -88
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +0 -97
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +0 -109
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +0 -498
- package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +0 -19
- package/lib/commonjs/examples/task.d.ts +0 -19
- package/lib/commonjs/examples/task.js +0 -221
- package/lib/commonjs/extensions/alpha-orbitals/collocation.js +0 -134
- package/lib/commonjs/extensions/alpha-orbitals/data-model.js +0 -69
- package/lib/commonjs/extensions/alpha-orbitals/density.js +0 -113
- package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +0 -157
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.d.ts +0 -7
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js +0 -11
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +0 -121
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import { TypedArrayValueArray } from '../../../../mol-io/common/typed-array';
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export interface Sampling {
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index: number;
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rate: number;
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byteOffset: number;
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dataDomain: Coords.GridDomain<'Data'>;
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}
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export interface DataContext {
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file: FileHandle;
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header: DataFormat.Header;
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spacegroup: SpacegroupCell;
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dataBox: Box.Fractional;
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sampling: Sampling[];
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}
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sampleCount: number[];
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};
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export declare namespace QueryParamsBox {
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type Cartesian = {
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kind: 'Cartesian';
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};
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type Fractional = {
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kind: 'Fractional';
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a: Coords.Fractional;
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b: Coords.Fractional;
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};
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type Cell = {
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kind: 'Cell';
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};
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}
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export declare type QueryParamsBox = QueryParamsBox.Cartesian | QueryParamsBox.Fractional | QueryParamsBox.Cell;
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export interface QueryParams {
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sourceFilename: string;
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sourceId: string;
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asBinary: boolean;
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box: QueryParamsBox;
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detail: number;
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forcedSamplingLevel?: number;
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}
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export declare type QueryBlock = {
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coord: Coords.Grid<'Block'>;
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offsets: Coords.Fractional[];
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};
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export interface QuerySamplingInfo {
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sampling: Sampling;
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fractionalBox: Box.Fractional;
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gridDomain: Coords.GridDomain<'Query'>;
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blocks: QueryBlock[];
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}
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export declare type QueryContext = QueryContext.Error | QueryContext.Empty | QueryContext.Data;
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export declare namespace QueryContext {
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type Base = {
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guid: string;
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};
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kind: 'Error';
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message: string;
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} & Base;
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export type Empty = {
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kind: 'Empty';
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data: DataContext;
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} & Base;
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export type Data = {
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kind: 'Data';
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data: DataContext;
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samplingInfo: QuerySamplingInfo;
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values: TypedArrayValueArray[];
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|
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} & Base;
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export {};
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}
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@@ -1,10 +0,0 @@
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"use strict";
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/**
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* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
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*
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* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
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|
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*
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|
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|
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* @author David Sehnal <david.sehnal@gmail.com>
|
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|
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*/
|
|
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|
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Object.defineProperty(exports, "__esModule", { value: true });
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//# sourceMappingURL=data-model.js.map
|
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@@ -1,9 +0,0 @@
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|
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/**
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|
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* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
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|
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*
|
|
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|
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* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
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|
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*
|
|
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|
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* @author David Sehnal <david.sehnal@gmail.com>
|
|
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|
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*/
|
|
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|
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import * as Data from './data-model';
|
|
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|
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export declare function encode(query: Data.QueryContext, output: Data.QueryOutputStream): void;
|
|
@@ -1,162 +0,0 @@
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|
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"use strict";
|
|
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|
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/**
|
|
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|
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* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
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|
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*
|
|
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|
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* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
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|
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*
|
|
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|
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* @author David Sehnal <david.sehnal@gmail.com>
|
|
8
|
-
*/
|
|
9
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
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|
-
exports.encode = void 0;
|
|
11
|
-
var cif_1 = require("../../../../mol-io/writer/cif");
|
|
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|
-
var version_1 = require("../version");
|
|
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|
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var binary_cif_1 = require("../../../../mol-io/common/binary-cif");
|
|
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|
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var typed_array_1 = require("../../../../mol-io/common/typed-array");
|
|
15
|
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function encode(query, output) {
|
|
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|
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var w = cif_1.CifWriter.createEncoder({ binary: query.params.asBinary, encoderName: "VolumeServer ".concat(version_1.VOLUME_SERVER_VERSION) });
|
|
17
|
-
write(w, query);
|
|
18
|
-
w.encode();
|
|
19
|
-
w.writeTo(output);
|
|
20
|
-
}
|
|
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|
-
exports.encode = encode;
|
|
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|
-
function string(name, str, isSpecified) {
|
|
23
|
-
if (isSpecified) {
|
|
24
|
-
return cif_1.CifWriter.Field.str(name, function (i, d) { return str(d); }, { valueKind: function (i, d) { return isSpecified(d) ? 0 /* Present */ : 1 /* NotPresent */; } });
|
|
25
|
-
}
|
|
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|
-
return cif_1.CifWriter.Field.str(name, function (i, d) { return str(d); });
|
|
27
|
-
}
|
|
28
|
-
function int32(name, value) {
|
|
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|
-
return cif_1.CifWriter.Field.int(name, function (i, d) { return value(d); });
|
|
30
|
-
}
|
|
31
|
-
function float64(name, value, digitCount) {
|
|
32
|
-
if (digitCount === void 0) { digitCount = 6; }
|
|
33
|
-
return cif_1.CifWriter.Field.float(name, function (i, d) { return value(d); }, { digitCount: digitCount, typedArray: Float64Array });
|
|
34
|
-
}
|
|
35
|
-
var _volume_data_3d_info_fields = [
|
|
36
|
-
string('name', function (ctx) { return ctx.header.channels[ctx.channelIndex]; }),
|
|
37
|
-
int32('axis_order[0]', function (ctx) { return ctx.header.axisOrder[0]; }),
|
|
38
|
-
int32('axis_order[1]', function (ctx) { return ctx.header.axisOrder[1]; }),
|
|
39
|
-
int32('axis_order[2]', function (ctx) { return ctx.header.axisOrder[2]; }),
|
|
40
|
-
float64('origin[0]', function (ctx) { return ctx.grid.origin[0]; }),
|
|
41
|
-
float64('origin[1]', function (ctx) { return ctx.grid.origin[1]; }),
|
|
42
|
-
float64('origin[2]', function (ctx) { return ctx.grid.origin[2]; }),
|
|
43
|
-
float64('dimensions[0]', function (ctx) { return ctx.grid.dimensions[0]; }),
|
|
44
|
-
float64('dimensions[1]', function (ctx) { return ctx.grid.dimensions[1]; }),
|
|
45
|
-
float64('dimensions[2]', function (ctx) { return ctx.grid.dimensions[2]; }),
|
|
46
|
-
int32('sample_rate', function (ctx) { return ctx.sampleRate; }),
|
|
47
|
-
int32('sample_count[0]', function (ctx) { return ctx.grid.sampleCount[0]; }),
|
|
48
|
-
int32('sample_count[1]', function (ctx) { return ctx.grid.sampleCount[1]; }),
|
|
49
|
-
int32('sample_count[2]', function (ctx) { return ctx.grid.sampleCount[2]; }),
|
|
50
|
-
int32('spacegroup_number', function (ctx) { return ctx.header.spacegroup.number; }),
|
|
51
|
-
float64('spacegroup_cell_size[0]', function (ctx) { return ctx.header.spacegroup.size[0]; }, 3),
|
|
52
|
-
float64('spacegroup_cell_size[1]', function (ctx) { return ctx.header.spacegroup.size[1]; }, 3),
|
|
53
|
-
float64('spacegroup_cell_size[2]', function (ctx) { return ctx.header.spacegroup.size[2]; }, 3),
|
|
54
|
-
float64('spacegroup_cell_angles[0]', function (ctx) { return ctx.header.spacegroup.angles[0]; }, 3),
|
|
55
|
-
float64('spacegroup_cell_angles[1]', function (ctx) { return ctx.header.spacegroup.angles[1]; }, 3),
|
|
56
|
-
float64('spacegroup_cell_angles[2]', function (ctx) { return ctx.header.spacegroup.angles[2]; }, 3),
|
|
57
|
-
float64('mean_source', function (ctx) { return ctx.globalValuesInfo.mean; }),
|
|
58
|
-
float64('mean_sampled', function (ctx) { return ctx.sampledValuesInfo.mean; }),
|
|
59
|
-
float64('sigma_source', function (ctx) { return ctx.globalValuesInfo.sigma; }),
|
|
60
|
-
float64('sigma_sampled', function (ctx) { return ctx.sampledValuesInfo.sigma; }),
|
|
61
|
-
float64('min_source', function (ctx) { return ctx.globalValuesInfo.min; }),
|
|
62
|
-
float64('min_sampled', function (ctx) { return ctx.sampledValuesInfo.min; }),
|
|
63
|
-
float64('max_source', function (ctx) { return ctx.globalValuesInfo.max; }),
|
|
64
|
-
float64('max_sampled', function (ctx) { return ctx.sampledValuesInfo.max; })
|
|
65
|
-
];
|
|
66
|
-
var _volume_data_3d_info = {
|
|
67
|
-
name: 'volume_data_3d_info',
|
|
68
|
-
instance: function (result) {
|
|
69
|
-
var ctx = {
|
|
70
|
-
header: result.query.data.header,
|
|
71
|
-
channelIndex: result.channelIndex,
|
|
72
|
-
grid: result.query.samplingInfo.gridDomain,
|
|
73
|
-
sampleRate: result.query.samplingInfo.sampling.rate,
|
|
74
|
-
globalValuesInfo: result.query.data.header.sampling[0].valuesInfo[result.channelIndex],
|
|
75
|
-
sampledValuesInfo: result.query.data.header.sampling[result.query.samplingInfo.sampling.index].valuesInfo[result.channelIndex]
|
|
76
|
-
};
|
|
77
|
-
return { fields: _volume_data_3d_info_fields, source: [{ data: ctx, rowCount: 1 }] };
|
|
78
|
-
}
|
|
79
|
-
};
|
|
80
|
-
function _volume_data_3d_number(i, ctx) {
|
|
81
|
-
return ctx[i];
|
|
82
|
-
}
|
|
83
|
-
var _volume_data_3d = {
|
|
84
|
-
name: 'volume_data_3d',
|
|
85
|
-
instance: function (ctx) {
|
|
86
|
-
var data = ctx.query.values[ctx.channelIndex];
|
|
87
|
-
var E = binary_cif_1.ArrayEncoding;
|
|
88
|
-
var encoder;
|
|
89
|
-
var typedArray;
|
|
90
|
-
if (ctx.query.data.header.valueType === typed_array_1.TypedArrayValueType.Float32 || ctx.query.data.header.valueType === typed_array_1.TypedArrayValueType.Int16) {
|
|
91
|
-
var min = void 0, max = void 0;
|
|
92
|
-
min = data[0], max = data[0];
|
|
93
|
-
for (var i = 0, n = data.length; i < n; i++) {
|
|
94
|
-
var v = data[i];
|
|
95
|
-
if (v < min)
|
|
96
|
-
min = v;
|
|
97
|
-
else if (v > max)
|
|
98
|
-
max = v;
|
|
99
|
-
}
|
|
100
|
-
typedArray = Float32Array;
|
|
101
|
-
// encode into 255 steps and store each value in 1 byte.
|
|
102
|
-
encoder = E.by(E.intervalQuantizaiton(min, max, 255, Uint8Array)).and(E.byteArray);
|
|
103
|
-
}
|
|
104
|
-
else {
|
|
105
|
-
typedArray = Int8Array;
|
|
106
|
-
// just encode the bytes
|
|
107
|
-
encoder = E.by(E.byteArray);
|
|
108
|
-
}
|
|
109
|
-
var fields = [cif_1.CifWriter.Field.float('values', _volume_data_3d_number, { encoder: encoder, typedArray: typedArray, digitCount: 6 })];
|
|
110
|
-
return cif_1.CifWriter.categoryInstance(fields, { data: data, rowCount: data.length });
|
|
111
|
-
}
|
|
112
|
-
};
|
|
113
|
-
function pickQueryBoxDimension(ctx, e, d) {
|
|
114
|
-
var box = ctx.params.box;
|
|
115
|
-
switch (box.kind) {
|
|
116
|
-
case 'Cartesian':
|
|
117
|
-
case 'Fractional':
|
|
118
|
-
return "".concat(Math.round(1000000 * box[e][d]) / 1000000);
|
|
119
|
-
default: return '';
|
|
120
|
-
}
|
|
121
|
-
}
|
|
122
|
-
function queryBoxDimension(e, d) {
|
|
123
|
-
return string("query_box_".concat(e, "[").concat(d, "]"), function (ctx) { return pickQueryBoxDimension(ctx, e, d); }, function (ctx) { return ctx.params.box.kind !== 'Cell'; });
|
|
124
|
-
}
|
|
125
|
-
var _density_server_result_fields = [
|
|
126
|
-
string('server_version', function (ctx) { return version_1.VOLUME_SERVER_VERSION; }),
|
|
127
|
-
string('datetime_utc', function (ctx) { return new Date().toISOString().replace(/T/, ' ').replace(/\..+/, ''); }),
|
|
128
|
-
string('guid', function (ctx) { return ctx.guid; }),
|
|
129
|
-
string('is_empty', function (ctx) { return ctx.kind === 'Empty' || ctx.kind === 'Error' ? 'yes' : 'no'; }),
|
|
130
|
-
string('has_error', function (ctx) { return ctx.kind === 'Error' ? 'yes' : 'no'; }),
|
|
131
|
-
string('error', function (ctx) { return ctx.kind === 'Error' ? ctx.message : ''; }, function (ctx) { return ctx.kind === 'Error'; }),
|
|
132
|
-
string('query_source_id', function (ctx) { return ctx.params.sourceId; }),
|
|
133
|
-
string('query_type', function (ctx) { return 'box'; }),
|
|
134
|
-
string('query_box_type', function (ctx) { return ctx.params.box.kind.toLowerCase(); }),
|
|
135
|
-
queryBoxDimension('a', 0),
|
|
136
|
-
queryBoxDimension('a', 1),
|
|
137
|
-
queryBoxDimension('a', 2),
|
|
138
|
-
queryBoxDimension('b', 0),
|
|
139
|
-
queryBoxDimension('b', 1),
|
|
140
|
-
queryBoxDimension('b', 2)
|
|
141
|
-
];
|
|
142
|
-
var _density_server_result = {
|
|
143
|
-
name: 'density_server_result',
|
|
144
|
-
instance: function (ctx) { return cif_1.CifWriter.categoryInstance(_density_server_result_fields, { data: ctx, rowCount: 1 }); }
|
|
145
|
-
};
|
|
146
|
-
function write(encoder, query) {
|
|
147
|
-
encoder.startDataBlock('SERVER');
|
|
148
|
-
encoder.writeCategory(_density_server_result, query);
|
|
149
|
-
switch (query.kind) {
|
|
150
|
-
case 'Data':
|
|
151
|
-
}
|
|
152
|
-
if (query.kind === 'Data') {
|
|
153
|
-
var header = query.data.header;
|
|
154
|
-
for (var i = 0; i < header.channels.length; i++) {
|
|
155
|
-
encoder.startDataBlock(header.channels[i]);
|
|
156
|
-
var ctx = { query: query, channelIndex: i };
|
|
157
|
-
encoder.writeCategory(_volume_data_3d_info, ctx);
|
|
158
|
-
encoder.writeCategory(_volume_data_3d, ctx);
|
|
159
|
-
}
|
|
160
|
-
}
|
|
161
|
-
}
|
|
162
|
-
//# sourceMappingURL=encode.js.map
|
|
@@ -1,9 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
5
|
-
*
|
|
6
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
7
|
-
*/
|
|
8
|
-
import * as Data from './data-model';
|
|
9
|
-
export declare function execute(params: Data.QueryParams, outputProvider: () => Data.QueryOutputStream): Promise<boolean>;
|
|
@@ -1,254 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
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4
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*
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* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
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*
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|
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* @author David Sehnal <david.sehnal@gmail.com>
|
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*/
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9
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.execute = void 0;
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var tslib_1 = require("tslib");
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var DataFormat = (0, tslib_1.__importStar)(require("../../common/data-format"));
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var File = (0, tslib_1.__importStar)(require("../../common/file"));
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var Coords = (0, tslib_1.__importStar)(require("../algebra/coordinate"));
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15
|
-
var Box = (0, tslib_1.__importStar)(require("../algebra/box"));
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16
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var console_logger_1 = require("../../../../mol-util/console-logger");
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17
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var state_1 = require("../state");
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18
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var identify_1 = require("./identify");
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var compose_1 = require("./compose");
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20
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var encode_1 = require("./encode");
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var geometry_1 = require("../../../../mol-math/geometry");
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var linear_algebra_1 = require("../../../../mol-math/linear-algebra");
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|
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var mol_util_1 = require("../../../../mol-util");
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|
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var typed_array_1 = require("../../../../mol-io/common/typed-array");
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var config_1 = require("../../config");
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26
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-
var file_handle_1 = require("../../../common/file-handle");
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function execute(params, outputProvider) {
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28
|
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return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
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29
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var start, guid, sourceFile, _a, e_1;
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return (0, tslib_1.__generator)(this, function (_b) {
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31
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switch (_b.label) {
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case 0:
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start = getTime();
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state_1.State.pendingQueries++;
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guid = mol_util_1.UUID.create22();
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params.detail = Math.min(Math.max(0, params.detail | 0), config_1.LimitsConfig.maxOutputSizeInVoxelCountByPrecisionLevel.length - 1);
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console_logger_1.ConsoleLogger.logId(guid, 'Info', "id=".concat(params.sourceId, ",encoding=").concat(params.asBinary ? 'binary' : 'text', ",detail=").concat(params.detail, ",").concat(queryBoxToString(params.box)));
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_b.label = 1;
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case 1:
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_b.trys.push([1, 4, 5, 6]);
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_a = file_handle_1.fileHandleFromDescriptor;
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return [4 /*yield*/, File.openRead(params.sourceFilename)];
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case 2:
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sourceFile = _a.apply(void 0, [_b.sent(), params.sourceFilename]);
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return [4 /*yield*/, _execute(sourceFile, params, guid, outputProvider)];
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case 3:
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_b.sent();
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return [2 /*return*/, true];
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case 4:
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e_1 = _b.sent();
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console_logger_1.ConsoleLogger.errorId(guid, e_1);
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return [2 /*return*/, false];
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case 5:
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if (sourceFile)
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sourceFile.close();
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console_logger_1.ConsoleLogger.logId(guid, 'Time', "".concat(Math.round(getTime() - start), "ms"));
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state_1.State.pendingQueries--;
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return [7 /*endfinally*/];
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case 6: return [2 /*return*/];
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|
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}
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|
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});
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});
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|
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}
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exports.execute = execute;
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function getTime() {
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var t = process.hrtime();
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return t[0] * 1000 + t[1] / 1000000;
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}
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function blockDomain(domain, blockSize) {
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|
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var delta = Coords.fractional(blockSize * domain.delta[0], blockSize * domain.delta[1], blockSize * domain.delta[2]);
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|
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return Coords.domain('Block', {
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origin: domain.origin,
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dimensions: domain.dimensions,
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delta: delta,
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|
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sampleCount: Coords.sampleCounts(domain.dimensions, delta)
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|
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});
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|
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}
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|
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function createSampling(header, index, dataOffset) {
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|
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var sampling = header.sampling[index];
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80
|
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var dataDomain = Coords.domain('Data', {
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|
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origin: Coords.fractional(header.origin[0], header.origin[1], header.origin[2]),
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|
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dimensions: Coords.fractional(header.dimensions[0], header.dimensions[1], header.dimensions[2]),
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delta: Coords.fractional(header.dimensions[0] / sampling.sampleCount[0], header.dimensions[1] / sampling.sampleCount[1], header.dimensions[2] / sampling.sampleCount[2]),
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|
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sampleCount: sampling.sampleCount
|
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85
|
-
});
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|
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|
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return {
|
|
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|
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index: index,
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|
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|
-
rate: sampling.rate,
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|
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byteOffset: sampling.byteOffset + dataOffset,
|
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|
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dataDomain: dataDomain,
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91
|
-
blockDomain: blockDomain(dataDomain, header.blockSize)
|
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|
-
};
|
|
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|
-
}
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|
-
function createDataContext(file) {
|
|
95
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
96
|
-
var _a, header, dataOffset, origin, dimensions;
|
|
97
|
-
return (0, tslib_1.__generator)(this, function (_b) {
|
|
98
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-
switch (_b.label) {
|
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|
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case 0: return [4 /*yield*/, DataFormat.readHeader(file)];
|
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|
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case 1:
|
|
101
|
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_a = _b.sent(), header = _a.header, dataOffset = _a.dataOffset;
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|
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origin = Coords.fractional(header.origin[0], header.origin[1], header.origin[2]);
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|
-
dimensions = Coords.fractional(header.dimensions[0], header.dimensions[1], header.dimensions[2]);
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|
104
|
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return [2 /*return*/, {
|
|
105
|
-
file: file,
|
|
106
|
-
header: header,
|
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107
|
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spacegroup: geometry_1.SpacegroupCell.create(header.spacegroup.number, linear_algebra_1.Vec3.ofArray(header.spacegroup.size), linear_algebra_1.Vec3.scale(linear_algebra_1.Vec3.zero(), linear_algebra_1.Vec3.ofArray(header.spacegroup.angles), Math.PI / 180)),
|
|
108
|
-
dataBox: { a: origin, b: Coords.add(origin, dimensions) },
|
|
109
|
-
sampling: header.sampling.map(function (s, i) { return createSampling(header, i, dataOffset); })
|
|
110
|
-
}];
|
|
111
|
-
}
|
|
112
|
-
});
|
|
113
|
-
});
|
|
114
|
-
}
|
|
115
|
-
function createQuerySampling(data, sampling, queryBox) {
|
|
116
|
-
var fractionalBox = Box.gridToFractional(Box.expandGridBox(Box.fractionalToGrid(queryBox, sampling.dataDomain), 1));
|
|
117
|
-
var blocks = (0, identify_1.findUniqueBlocks)(data, sampling, fractionalBox);
|
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118
|
-
var ret = {
|
|
119
|
-
sampling: sampling,
|
|
120
|
-
fractionalBox: fractionalBox,
|
|
121
|
-
gridDomain: Box.fractionalToDomain(fractionalBox, 'Query', sampling.dataDomain.delta),
|
|
122
|
-
blocks: blocks
|
|
123
|
-
};
|
|
124
|
-
return ret;
|
|
125
|
-
}
|
|
126
|
-
function pickSampling(data, queryBox, forcedLevel, precision) {
|
|
127
|
-
if (forcedLevel > 0) {
|
|
128
|
-
return createQuerySampling(data, data.sampling[Math.min(data.sampling.length, forcedLevel) - 1], queryBox);
|
|
129
|
-
}
|
|
130
|
-
var sizeLimit = config_1.LimitsConfig.maxOutputSizeInVoxelCountByPrecisionLevel[precision] || (2 * 1024 * 1024);
|
|
131
|
-
for (var _i = 0, _a = data.sampling; _i < _a.length; _i++) {
|
|
132
|
-
var s = _a[_i];
|
|
133
|
-
var gridBox = Box.fractionalToGrid(queryBox, s.dataDomain);
|
|
134
|
-
var approxSize = Box.volume(gridBox);
|
|
135
|
-
if (approxSize <= sizeLimit) {
|
|
136
|
-
var sampling = createQuerySampling(data, s, queryBox);
|
|
137
|
-
if (sampling.blocks.length <= config_1.LimitsConfig.maxRequestBlockCount) {
|
|
138
|
-
return sampling;
|
|
139
|
-
}
|
|
140
|
-
}
|
|
141
|
-
}
|
|
142
|
-
return createQuerySampling(data, data.sampling[data.sampling.length - 1], queryBox);
|
|
143
|
-
}
|
|
144
|
-
function emptyQueryContext(data, params, guid) {
|
|
145
|
-
return { kind: 'Empty', guid: guid, params: params, data: data };
|
|
146
|
-
}
|
|
147
|
-
function getQueryBox(data, queryBox) {
|
|
148
|
-
switch (queryBox.kind) {
|
|
149
|
-
case 'Cartesian': return Box.fractionalBoxReorderAxes(Box.cartesianToFractional(queryBox, data.spacegroup), data.header.axisOrder);
|
|
150
|
-
case 'Fractional': return Box.fractionalBoxReorderAxes(queryBox, data.header.axisOrder);
|
|
151
|
-
default: return data.dataBox;
|
|
152
|
-
}
|
|
153
|
-
}
|
|
154
|
-
function allocateValues(domain, numChannels, valueType) {
|
|
155
|
-
var values = [];
|
|
156
|
-
for (var i = 0; i < numChannels; i++) {
|
|
157
|
-
values[values.length] = (0, typed_array_1.createTypedArray)(valueType, domain.sampleVolume);
|
|
158
|
-
}
|
|
159
|
-
return values;
|
|
160
|
-
}
|
|
161
|
-
function createQueryContext(data, params, guid) {
|
|
162
|
-
var inputQueryBox = getQueryBox(data, params.box);
|
|
163
|
-
var queryBox;
|
|
164
|
-
if (!data.header.spacegroup.isPeriodic) {
|
|
165
|
-
if (!Box.areIntersecting(data.dataBox, inputQueryBox)) {
|
|
166
|
-
return emptyQueryContext(data, params, guid);
|
|
167
|
-
}
|
|
168
|
-
queryBox = Box.intersect(data.dataBox, inputQueryBox);
|
|
169
|
-
}
|
|
170
|
-
else {
|
|
171
|
-
queryBox = inputQueryBox;
|
|
172
|
-
}
|
|
173
|
-
var dimensions = Box.dimensions(queryBox);
|
|
174
|
-
if (dimensions.some(function (d) { return isNaN(d); })) {
|
|
175
|
-
throw new Error('The query box is not defined.');
|
|
176
|
-
}
|
|
177
|
-
if (dimensions[0] * dimensions[1] * dimensions[2] > config_1.LimitsConfig.maxFractionalBoxVolume) {
|
|
178
|
-
throw new Error('The query box volume is too big.');
|
|
179
|
-
}
|
|
180
|
-
var samplingInfo = pickSampling(data, queryBox, params.forcedSamplingLevel !== void 0 ? params.forcedSamplingLevel : 0, params.detail);
|
|
181
|
-
if (samplingInfo.blocks.length === 0)
|
|
182
|
-
return emptyQueryContext(data, params, guid);
|
|
183
|
-
return {
|
|
184
|
-
kind: 'Data',
|
|
185
|
-
guid: guid,
|
|
186
|
-
data: data,
|
|
187
|
-
params: params,
|
|
188
|
-
samplingInfo: samplingInfo,
|
|
189
|
-
values: allocateValues(samplingInfo.gridDomain, data.header.channels.length, data.header.valueType)
|
|
190
|
-
};
|
|
191
|
-
}
|
|
192
|
-
function _execute(file, params, guid, outputProvider) {
|
|
193
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
194
|
-
var output, data, query, e_2, query;
|
|
195
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
196
|
-
switch (_a.label) {
|
|
197
|
-
case 0:
|
|
198
|
-
output = void 0;
|
|
199
|
-
_a.label = 1;
|
|
200
|
-
case 1:
|
|
201
|
-
_a.trys.push([1, 5, 6, 7]);
|
|
202
|
-
return [4 /*yield*/, createDataContext(file)];
|
|
203
|
-
case 2:
|
|
204
|
-
data = _a.sent();
|
|
205
|
-
query = createQueryContext(data, params, guid);
|
|
206
|
-
if (!(query.kind === 'Data')) return [3 /*break*/, 4];
|
|
207
|
-
// Step 3b: Compose the result data
|
|
208
|
-
return [4 /*yield*/, (0, compose_1.compose)(query)];
|
|
209
|
-
case 3:
|
|
210
|
-
// Step 3b: Compose the result data
|
|
211
|
-
_a.sent();
|
|
212
|
-
_a.label = 4;
|
|
213
|
-
case 4:
|
|
214
|
-
// Step 4: Encode the result
|
|
215
|
-
output = outputProvider();
|
|
216
|
-
(0, encode_1.encode)(query, output);
|
|
217
|
-
output.end();
|
|
218
|
-
return [3 /*break*/, 7];
|
|
219
|
-
case 5:
|
|
220
|
-
e_2 = _a.sent();
|
|
221
|
-
query = { kind: 'Error', guid: guid, params: params, message: "".concat(e_2) };
|
|
222
|
-
try {
|
|
223
|
-
if (!output)
|
|
224
|
-
output = outputProvider();
|
|
225
|
-
(0, encode_1.encode)(query, output);
|
|
226
|
-
}
|
|
227
|
-
catch (f) {
|
|
228
|
-
throw f;
|
|
229
|
-
}
|
|
230
|
-
throw e_2;
|
|
231
|
-
case 6:
|
|
232
|
-
if (output)
|
|
233
|
-
output.end();
|
|
234
|
-
return [7 /*endfinally*/];
|
|
235
|
-
case 7: return [2 /*return*/];
|
|
236
|
-
}
|
|
237
|
-
});
|
|
238
|
-
});
|
|
239
|
-
}
|
|
240
|
-
function roundCoord(c) {
|
|
241
|
-
return Math.round(100000 * c) / 100000;
|
|
242
|
-
}
|
|
243
|
-
function queryBoxToString(queryBox) {
|
|
244
|
-
switch (queryBox.kind) {
|
|
245
|
-
case 'Cartesian':
|
|
246
|
-
case 'Fractional':
|
|
247
|
-
var a = queryBox.a, b = queryBox.b;
|
|
248
|
-
var r = roundCoord;
|
|
249
|
-
return "box-type=".concat(queryBox.kind, ",box-a=(").concat(r(a[0]), ",").concat(r(a[1]), ",").concat(r(a[2]), "),box-b=(").concat(r(b[0]), ",").concat(r(b[1]), ",").concat(r(b[2]), ")");
|
|
250
|
-
default:
|
|
251
|
-
return "box-type=".concat(queryBox.kind);
|
|
252
|
-
}
|
|
253
|
-
}
|
|
254
|
-
//# sourceMappingURL=execute.js.map
|
|
@@ -1,11 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
5
|
-
*
|
|
6
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
7
|
-
*/
|
|
8
|
-
import * as Box from '../algebra/box';
|
|
9
|
-
import * as Data from './data-model';
|
|
10
|
-
/** Find a list of unique blocks+offsets that overlap with the query region. */
|
|
11
|
-
export declare function findUniqueBlocks(data: Data.DataContext, sampling: Data.Sampling, queryBox: Box.Fractional): Data.QueryBlock[];
|
|
@@ -1,112 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
6
|
-
*
|
|
7
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
8
|
-
*/
|
|
9
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
10
|
-
exports.findUniqueBlocks = void 0;
|
|
11
|
-
var tslib_1 = require("tslib");
|
|
12
|
-
var Coords = (0, tslib_1.__importStar)(require("../algebra/coordinate"));
|
|
13
|
-
var Box = (0, tslib_1.__importStar)(require("../algebra/box"));
|
|
14
|
-
// import { FastMap } from '../utils/collections'
|
|
15
|
-
/** Find a list of unique blocks+offsets that overlap with the query region. */
|
|
16
|
-
function findUniqueBlocks(data, sampling, queryBox) {
|
|
17
|
-
var translations = data.header.spacegroup.isPeriodic
|
|
18
|
-
// find all query box translations that overlap with the unit cell.
|
|
19
|
-
? findDataOverlapTranslationList(queryBox, sampling.dataDomain)
|
|
20
|
-
// no translations
|
|
21
|
-
: [Coords.fractional(0, 0, 0)];
|
|
22
|
-
var blocks = new Map();
|
|
23
|
-
for (var _i = 0, translations_1 = translations; _i < translations_1.length; _i++) {
|
|
24
|
-
var t = translations_1[_i];
|
|
25
|
-
findUniqueBlocksOffset(data, sampling, queryBox, t, blocks);
|
|
26
|
-
}
|
|
27
|
-
var blockList = [];
|
|
28
|
-
blocks.forEach(function (b) { this.push(b); }, blockList);
|
|
29
|
-
// sort the data so that the first coodinate changes the fastest
|
|
30
|
-
// this is because that's how the data is laid out in the underlaying
|
|
31
|
-
// data format and reading the data 'in order' makes it faster.
|
|
32
|
-
blockList.sort(function (a, b) {
|
|
33
|
-
var x = a.coord, y = b.coord;
|
|
34
|
-
for (var i = 2; i >= 0; i--) {
|
|
35
|
-
if (x[i] !== y[i])
|
|
36
|
-
return x[i] - y[i];
|
|
37
|
-
}
|
|
38
|
-
return 0;
|
|
39
|
-
});
|
|
40
|
-
return blockList;
|
|
41
|
-
}
|
|
42
|
-
exports.findUniqueBlocks = findUniqueBlocks;
|
|
43
|
-
/**
|
|
44
|
-
* Find the integer interval [x, y] so that for all k \in [x, y]
|
|
45
|
-
* [a + k, b + k] intersects with (u, v)
|
|
46
|
-
*/
|
|
47
|
-
function overlapMultiplierRange(a, b, u, v) {
|
|
48
|
-
var x = Math.ceil(u - b) | 0, y = Math.floor(v - a) | 0;
|
|
49
|
-
if (Coords.round(b + x) <= Coords.round(u))
|
|
50
|
-
x++;
|
|
51
|
-
if (Coords.round(a + y) >= Coords.round(v))
|
|
52
|
-
y--;
|
|
53
|
-
if (x > y)
|
|
54
|
-
return void 0;
|
|
55
|
-
return [x, y];
|
|
56
|
-
}
|
|
57
|
-
/**
|
|
58
|
-
* Finds that list of "unit" offsets (in fractional space) so that
|
|
59
|
-
* shift(box, offset) has non-empty interaction with the region
|
|
60
|
-
* described in the give domain.
|
|
61
|
-
*/
|
|
62
|
-
function findDataOverlapTranslationList(box, domain) {
|
|
63
|
-
var ranges = [];
|
|
64
|
-
var translations = [];
|
|
65
|
-
var origin = domain.origin, dimensions = domain.dimensions;
|
|
66
|
-
for (var i = 0; i < 3; i++) {
|
|
67
|
-
var range = overlapMultiplierRange(box.a[i], box.b[i], origin[i], origin[i] + dimensions[i]);
|
|
68
|
-
if (!range)
|
|
69
|
-
return translations;
|
|
70
|
-
ranges[i] = range;
|
|
71
|
-
}
|
|
72
|
-
var u = ranges[0], v = ranges[1], w = ranges[2];
|
|
73
|
-
for (var k = w[0]; k <= w[1]; k++) {
|
|
74
|
-
for (var j = v[0]; j <= v[1]; j++) {
|
|
75
|
-
for (var i = u[0]; i <= u[1]; i++) {
|
|
76
|
-
translations.push(Coords.fractional(i, j, k));
|
|
77
|
-
}
|
|
78
|
-
}
|
|
79
|
-
}
|
|
80
|
-
return translations;
|
|
81
|
-
}
|
|
82
|
-
function addUniqueBlock(blocks, coord, offset) {
|
|
83
|
-
var hash = Coords.linearGridIndex(coord);
|
|
84
|
-
if (blocks.has(hash)) {
|
|
85
|
-
var entry = blocks.get(hash);
|
|
86
|
-
entry.offsets.push(offset);
|
|
87
|
-
}
|
|
88
|
-
else {
|
|
89
|
-
blocks.set(hash, { coord: coord, offsets: [offset] });
|
|
90
|
-
}
|
|
91
|
-
}
|
|
92
|
-
function findUniqueBlocksOffset(data, sampling, queryBox, offset, blocks) {
|
|
93
|
-
var shifted = Box.shift(queryBox, offset);
|
|
94
|
-
var intersection = Box.intersect(shifted, data.dataBox);
|
|
95
|
-
// Intersection can be empty in the case of "aperiodic spacegroups"
|
|
96
|
-
if (!intersection)
|
|
97
|
-
return;
|
|
98
|
-
var blockDomain = sampling.blockDomain;
|
|
99
|
-
// this gets the "3d range" of block indices that contain data that overlaps
|
|
100
|
-
// with the query region.
|
|
101
|
-
//
|
|
102
|
-
// Clamping the data makes sure we avoid silly rounding errors (hopefully :))
|
|
103
|
-
var _a = Box.clampGridToSamples(Box.fractionalToGrid(intersection, blockDomain)), min = _a.a, max = _a.b;
|
|
104
|
-
for (var i = min[0]; i < max[0]; i++) {
|
|
105
|
-
for (var j = min[1]; j < max[1]; j++) {
|
|
106
|
-
for (var k = min[2]; k < max[2]; k++) {
|
|
107
|
-
addUniqueBlock(blocks, Coords.grid(blockDomain, i, j, k), offset);
|
|
108
|
-
}
|
|
109
|
-
}
|
|
110
|
-
}
|
|
111
|
-
}
|
|
112
|
-
//# sourceMappingURL=identify.js.map
|
|
@@ -1,12 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
|
|
5
|
-
*
|
|
6
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
7
|
-
*/
|
|
8
|
-
export declare const State: {
|
|
9
|
-
pendingQueries: number;
|
|
10
|
-
shutdownOnZeroPending: boolean;
|
|
11
|
-
querySerial: number;
|
|
12
|
-
};
|