molstar 3.0.0-dev.0 → 3.0.0-dev.5
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 +187 -176
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +95 -94
- package/build/viewer/molstar.css +1 -1
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/docking-viewer/viewport.js +14 -11
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +95 -94
- package/lib/commonjs/apps/docking-viewer/viewport.js +14 -11
- package/lib/commonjs/examples/lighting/index.js +2 -1
- package/lib/commonjs/extensions/anvil/behavior.d.ts +7 -1
- package/lib/commonjs/extensions/anvil/representation.d.ts +18 -5
- package/lib/commonjs/extensions/cellpack/representation.d.ts +4 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +12 -3
- package/lib/commonjs/extensions/geo-export/obj-exporter.js +1 -1
- package/lib/commonjs/extensions/geo-export/usdz-exporter.js +1 -1
- package/lib/commonjs/extensions/mp4-export/controls.d.ts +1 -0
- package/lib/commonjs/extensions/mp4-export/controls.js +9 -7
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +7 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +4 -1
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +20 -5
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +6 -0
- package/lib/commonjs/mol-canvas3d/canvas3d.js +3 -2
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +7 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +7 -1
- package/lib/commonjs/mol-canvas3d/helper/helper.d.ts +4 -0
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +3 -0
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +1 -0
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +4 -2
- package/lib/commonjs/mol-geo/geometry/base.d.ts +3 -2
- package/lib/commonjs/mol-geo/geometry/base.js +6 -6
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +5 -2
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +4 -2
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.js +1 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +4 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +4 -2
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +3 -2
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +4 -1
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +4 -2
- package/lib/commonjs/mol-geo/geometry/substance-data.js +3 -3
- package/lib/commonjs/mol-geo/geometry/text/text.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +3 -3
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +4 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +4 -2
- package/lib/commonjs/mol-gl/renderable/cylinders.d.ts +31 -28
- package/lib/commonjs/mol-gl/renderable/cylinders.js +2 -2
- package/lib/commonjs/mol-gl/renderable/direct-volume.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/image.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/lines.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/mesh.d.ts +28 -25
- package/lib/commonjs/mol-gl/renderable/mesh.js +2 -2
- package/lib/commonjs/mol-gl/renderable/points.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/schema.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/schema.js +3 -3
- package/lib/commonjs/mol-gl/renderable/spheres.d.ts +31 -28
- package/lib/commonjs/mol-gl/renderable/spheres.js +2 -2
- package/lib/commonjs/mol-gl/renderable/text.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderable/texture-mesh.d.ts +3 -0
- package/lib/commonjs/mol-gl/renderable/texture-mesh.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/apply-light-color.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/apply-light-color.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-frag-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-frag-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-vert-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-vert-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/common-frag-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/common-frag-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/common.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/common.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/light-frag-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/light-frag-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/cylinders.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/cylinders.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/mesh.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/mesh.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/postprocessing.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/postprocessing.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/spheres.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/spheres.frag.js +1 -1
- package/lib/commonjs/mol-model/structure/model/model.js +7 -3
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +8 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +4 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +4 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +12 -3
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +16 -4
- package/lib/commonjs/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/commands.d.ts +7 -0
- package/lib/commonjs/mol-plugin/config.d.ts +1 -0
- package/lib/commonjs/mol-plugin/config.js +9 -3
- package/lib/commonjs/mol-plugin/state.d.ts +8 -0
- package/lib/commonjs/mol-plugin/state.js +27 -17
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +21 -3
- package/lib/commonjs/mol-plugin-state/helpers/structure-substance.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/helpers/structure-substance.js +2 -2
- package/lib/commonjs/mol-plugin-state/manager/structure/component.d.ts +7 -3
- package/lib/commonjs/mol-plugin-state/manager/structure/component.js +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +62 -11
- package/lib/commonjs/mol-plugin-state/transforms/representation.js +2 -2
- package/lib/commonjs/mol-plugin-ui/controls/parameters.d.ts +11 -4
- package/lib/commonjs/mol-plugin-ui/controls/parameters.js +22 -5
- package/lib/commonjs/mol-plugin-ui/hooks/use-behavior.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/hooks/use-behavior.js +8 -17
- package/lib/commonjs/mol-plugin-ui/plugin.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/plugin.js +76 -10
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +4 -1
- package/lib/commonjs/mol-repr/shape/loci/common.d.ts +2 -1
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +4 -1
- package/lib/commonjs/mol-repr/shape/loci/distance.d.ts +2 -1
- package/lib/commonjs/mol-repr/shape/loci/label.d.ts +2 -1
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +4 -1
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +4 -1
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +18 -6
- package/lib/commonjs/mol-repr/structure/params.d.ts +24 -8
- package/lib/commonjs/mol-repr/structure/registry.d.ts +49 -15
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/backbone.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/cartoon.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +6 -3
- package/lib/commonjs/mol-repr/structure/representation/label.d.ts +9 -6
- package/lib/commonjs/mol-repr/structure/representation/line.d.ts +6 -3
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/orientation.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/point.d.ts +6 -3
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/putty.js +2 -1
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +12 -3
- package/lib/commonjs/mol-repr/structure/representation/spacefill.js +2 -1
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +24 -8
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +8 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +8 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/element-point.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +8 -2
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +4 -2
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +16 -4
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/label-text.d.ts +4 -3
- package/lib/commonjs/mol-repr/structure/visual/label-text.js +2 -2
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +2 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +8 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +8 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +4 -1
- package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +6 -3
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +22 -6
- package/lib/commonjs/mol-repr/volume/isosurface.js +2 -1
- package/lib/commonjs/mol-repr/volume/registry.d.ts +8 -3
- package/lib/commonjs/mol-repr/volume/representation.d.ts +2 -1
- package/lib/commonjs/mol-repr/volume/slice.d.ts +6 -3
- package/lib/commonjs/mol-script/language/builder.d.ts +1 -0
- package/lib/commonjs/mol-theme/color/illustrative.d.ts +2 -0
- package/lib/commonjs/mol-theme/color/illustrative.js +2 -2
- package/lib/commonjs/mol-theme/color.d.ts +1 -0
- package/lib/commonjs/mol-theme/substance.js +18 -9
- package/lib/commonjs/mol-util/material.d.ts +17 -16
- package/lib/commonjs/mol-util/material.js +19 -27
- package/lib/commonjs/mol-util/param-definition.d.ts +2 -0
- package/lib/commonjs/mol-util/param-definition.js +2 -0
- package/lib/examples/alpha-orbitals/index.html +60 -60
- package/lib/examples/basic-wrapper/index.html +136 -136
- package/lib/examples/lighting/index.html +86 -86
- package/lib/examples/lighting/index.js +2 -1
- package/lib/examples/proteopedia-wrapper/index.html +235 -235
- package/lib/extensions/anvil/behavior.d.ts +7 -1
- package/lib/extensions/anvil/representation.d.ts +18 -5
- package/lib/extensions/cellpack/representation.d.ts +4 -1
- package/lib/extensions/dnatco/confal-pyramids/representation.d.ts +12 -3
- package/lib/extensions/geo-export/obj-exporter.js +1 -1
- package/lib/extensions/geo-export/usdz-exporter.js +1 -1
- package/lib/extensions/mp4-export/controls.d.ts +1 -0
- package/lib/extensions/mp4-export/controls.js +9 -7
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +7 -1
- package/lib/extensions/rcsb/assembly-symmetry/representation.d.ts +4 -1
- package/lib/extensions/rcsb/validation-report/representation.d.ts +20 -5
- package/lib/mol-canvas3d/canvas3d.d.ts +6 -0
- package/lib/mol-canvas3d/canvas3d.js +3 -2
- package/lib/mol-canvas3d/helper/camera-helper.d.ts +7 -1
- package/lib/mol-canvas3d/helper/handle-helper.d.ts +7 -1
- package/lib/mol-canvas3d/helper/helper.d.ts +4 -0
- package/lib/mol-canvas3d/passes/image.d.ts +3 -0
- package/lib/mol-canvas3d/passes/postprocessing.d.ts +1 -0
- package/lib/mol-canvas3d/passes/postprocessing.js +4 -2
- package/lib/mol-geo/geometry/base.d.ts +3 -2
- package/lib/mol-geo/geometry/base.js +6 -6
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +5 -2
- package/lib/mol-geo/geometry/cylinders/cylinders.js +4 -2
- package/lib/mol-geo/geometry/direct-volume/direct-volume.d.ts +2 -1
- package/lib/mol-geo/geometry/image/image.d.ts +2 -1
- package/lib/mol-geo/geometry/lines/lines.d.ts +2 -1
- package/lib/mol-geo/geometry/mesh/color-smoothing.js +1 -1
- package/lib/mol-geo/geometry/mesh/mesh.d.ts +4 -1
- package/lib/mol-geo/geometry/mesh/mesh.js +4 -2
- package/lib/mol-geo/geometry/points/points.d.ts +3 -2
- package/lib/mol-geo/geometry/spheres/spheres.d.ts +4 -1
- package/lib/mol-geo/geometry/spheres/spheres.js +4 -2
- package/lib/mol-geo/geometry/substance-data.js +3 -3
- package/lib/mol-geo/geometry/text/text.d.ts +2 -1
- package/lib/mol-geo/geometry/texture-mesh/color-smoothing.js +3 -3
- package/lib/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +4 -1
- package/lib/mol-geo/geometry/texture-mesh/texture-mesh.js +4 -2
- package/lib/mol-gl/renderable/cylinders.d.ts +31 -28
- package/lib/mol-gl/renderable/cylinders.js +3 -3
- package/lib/mol-gl/renderable/direct-volume.d.ts +1 -0
- package/lib/mol-gl/renderable/image.d.ts +1 -0
- package/lib/mol-gl/renderable/lines.d.ts +1 -0
- package/lib/mol-gl/renderable/mesh.d.ts +28 -25
- package/lib/mol-gl/renderable/mesh.js +3 -3
- package/lib/mol-gl/renderable/points.d.ts +1 -0
- package/lib/mol-gl/renderable/schema.d.ts +1 -0
- package/lib/mol-gl/renderable/schema.js +3 -3
- package/lib/mol-gl/renderable/spheres.d.ts +31 -28
- package/lib/mol-gl/renderable/spheres.js +3 -3
- package/lib/mol-gl/renderable/text.d.ts +1 -0
- package/lib/mol-gl/renderable/texture-mesh.d.ts +3 -0
- package/lib/mol-gl/renderable/texture-mesh.js +1 -1
- package/lib/mol-gl/shader/chunks/apply-light-color.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/apply-light-color.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/assign-color-varying.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-color-varying.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/assign-material-color.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-material-color.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/color-frag-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/color-frag-params.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/color-vert-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/color-vert-params.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/common-frag-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/common-frag-params.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/common.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/common.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/light-frag-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/light-frag-params.glsl.js +1 -1
- package/lib/mol-gl/shader/cylinders.frag.d.ts +1 -1
- package/lib/mol-gl/shader/cylinders.frag.js +1 -1
- package/lib/mol-gl/shader/mesh.frag.d.ts +1 -1
- package/lib/mol-gl/shader/mesh.frag.js +1 -1
- package/lib/mol-gl/shader/postprocessing.frag.d.ts +1 -1
- package/lib/mol-gl/shader/postprocessing.frag.js +1 -1
- package/lib/mol-gl/shader/spheres.frag.d.ts +1 -1
- package/lib/mol-gl/shader/spheres.frag.js +1 -1
- package/lib/mol-model/structure/model/model.js +7 -3
- package/lib/mol-model-formats/shape/ply.d.ts +8 -2
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +4 -1
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +4 -1
- package/lib/mol-model-props/computed/representations/interactions.d.ts +12 -3
- package/lib/mol-model-props/integrative/cross-link-restraint/representation.d.ts +16 -4
- package/lib/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +2 -2
- package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/mol-plugin/commands.d.ts +7 -0
- package/lib/mol-plugin/config.d.ts +1 -0
- package/lib/mol-plugin/config.js +8 -3
- package/lib/mol-plugin/state.d.ts +8 -0
- package/lib/mol-plugin/state.js +27 -17
- package/lib/mol-plugin/util/viewport-screenshot.d.ts +21 -3
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/helpers/structure-substance.d.ts +1 -1
- package/lib/mol-plugin-state/helpers/structure-substance.js +2 -2
- package/lib/mol-plugin-state/manager/structure/component.d.ts +7 -3
- package/lib/mol-plugin-state/manager/structure/component.js +1 -1
- package/lib/mol-plugin-state/transforms/representation.d.ts +62 -11
- package/lib/mol-plugin-state/transforms/representation.js +2 -2
- package/lib/mol-plugin-ui/controls/parameters.d.ts +11 -4
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- package/lib/perf-tests/tasks.js.map +0 -1
- package/lib/perf-tests/test-xtc.d.ts +0 -6
- package/lib/perf-tests/test-xtc.js +0 -37
- package/lib/perf-tests/test-xtc.js.map +0 -1
- package/lib/servers/common/file-handle.js.map +0 -1
- package/lib/servers/common/swagger-ui/index.js.map +0 -1
- package/lib/servers/common/swagger-ui/indexTemplate.js.map +0 -1
- package/lib/servers/common/util.js.map +0 -1
- package/lib/servers/model/config.js.map +0 -1
- package/lib/servers/model/preprocess/converter.js.map +0 -1
- package/lib/servers/model/preprocess/master.js.map +0 -1
- package/lib/servers/model/preprocess/parallel.js.map +0 -1
- package/lib/servers/model/preprocess/preprocess.js.map +0 -1
- package/lib/servers/model/preprocess/util.js.map +0 -1
- package/lib/servers/model/preprocess.js.map +0 -1
- package/lib/servers/model/properties/pdbe.js.map +0 -1
- package/lib/servers/model/properties/providers/pdbe.js.map +0 -1
- package/lib/servers/model/properties/providers/wwpdb.js.map +0 -1
- package/lib/servers/model/properties/wwpdb.js.map +0 -1
- package/lib/servers/model/property-provider.js.map +0 -1
- package/lib/servers/model/query/atoms.js.map +0 -1
- package/lib/servers/model/query/schemas.js.map +0 -1
- package/lib/servers/model/query.js.map +0 -1
- package/lib/servers/model/server/api-local.js.map +0 -1
- package/lib/servers/model/server/api-schema.js.map +0 -1
- package/lib/servers/model/server/api-web-multiple.js.map +0 -1
- package/lib/servers/model/server/api-web.js.map +0 -1
- package/lib/servers/model/server/api.js.map +0 -1
- package/lib/servers/model/server/cache.js.map +0 -1
- package/lib/servers/model/server/jobs.js.map +0 -1
- package/lib/servers/model/server/query.js.map +0 -1
- package/lib/servers/model/server/structure-wrapper.js.map +0 -1
- package/lib/servers/model/server.js.map +0 -1
- package/lib/servers/model/test.js.map +0 -1
- package/lib/servers/model/utils/fetch-props-pdbe.js.map +0 -1
- package/lib/servers/model/utils/fetch-retry.js.map +0 -1
- package/lib/servers/model/utils/tar.js.map +0 -1
- package/lib/servers/model/utils/writer.js.map +0 -1
- package/lib/servers/model/version.js.map +0 -1
- package/lib/servers/plugin-state/api-schema.js.map +0 -1
- package/lib/servers/plugin-state/config.js.map +0 -1
- package/lib/servers/plugin-state/index.js.map +0 -1
- package/lib/servers/plugin-state/version.js.map +0 -1
- package/lib/servers/volume/common/binary-schema.js.map +0 -1
- package/lib/servers/volume/common/data-format.js.map +0 -1
- package/lib/servers/volume/common/file.js.map +0 -1
- package/lib/servers/volume/config.js.map +0 -1
- package/lib/servers/volume/pack/data-model.js.map +0 -1
- package/lib/servers/volume/pack/downsampling.js.map +0 -1
- package/lib/servers/volume/pack/format/ccp4.js.map +0 -1
- package/lib/servers/volume/pack/format/dsn6.js.map +0 -1
- package/lib/servers/volume/pack/format.js.map +0 -1
- package/lib/servers/volume/pack/main.js.map +0 -1
- package/lib/servers/volume/pack/sampling.js.map +0 -1
- package/lib/servers/volume/pack/version.js.map +0 -1
- package/lib/servers/volume/pack/writer.js.map +0 -1
- package/lib/servers/volume/pack.js.map +0 -1
- package/lib/servers/volume/query.js.map +0 -1
- package/lib/servers/volume/server/algebra/box.js.map +0 -1
- package/lib/servers/volume/server/algebra/coordinate.js.map +0 -1
- package/lib/servers/volume/server/api.js.map +0 -1
- package/lib/servers/volume/server/local-api.js.map +0 -1
- package/lib/servers/volume/server/query/compose.js.map +0 -1
- package/lib/servers/volume/server/query/data-model.js.map +0 -1
- package/lib/servers/volume/server/query/encode.js.map +0 -1
- package/lib/servers/volume/server/query/execute.js.map +0 -1
- package/lib/servers/volume/server/query/identify.js.map +0 -1
- package/lib/servers/volume/server/state.js.map +0 -1
- package/lib/servers/volume/server/version.js.map +0 -1
- package/lib/servers/volume/server/web-api.js.map +0 -1
- package/lib/servers/volume/server/web-schema.js.map +0 -1
- package/lib/servers/volume/server.js.map +0 -1
- package/lib/tests/browser/font-atlas.d.ts +0 -6
- package/lib/tests/browser/font-atlas.js +0 -36
- package/lib/tests/browser/font-atlas.js.map +0 -1
- package/lib/tests/browser/index.html +0 -37
- package/lib/tests/browser/marching-cubes.d.ts +0 -6
- package/lib/tests/browser/marching-cubes.js +0 -142
- package/lib/tests/browser/marching-cubes.js.map +0 -1
- package/lib/tests/browser/parse-xtc.d.ts +0 -6
- package/lib/tests/browser/parse-xtc.js +0 -40
- package/lib/tests/browser/parse-xtc.js.map +0 -1
- package/lib/tests/browser/render-lines.d.ts +0 -6
- package/lib/tests/browser/render-lines.js +0 -40
- package/lib/tests/browser/render-lines.js.map +0 -1
- package/lib/tests/browser/render-mesh.d.ts +0 -6
- package/lib/tests/browser/render-mesh.js +0 -49
- package/lib/tests/browser/render-mesh.js.map +0 -1
- package/lib/tests/browser/render-shape.d.ts +0 -7
- package/lib/tests/browser/render-shape.js +0 -164
- package/lib/tests/browser/render-shape.js.map +0 -1
- package/lib/tests/browser/render-spheres.d.ts +0 -6
- package/lib/tests/browser/render-spheres.js +0 -39
- package/lib/tests/browser/render-spheres.js.map +0 -1
- package/lib/tests/browser/render-structure.d.ts +0 -6
- package/lib/tests/browser/render-structure.js +0 -287
- package/lib/tests/browser/render-structure.js.map +0 -1
- package/lib/tests/browser/render-text.d.ts +0 -6
- package/lib/tests/browser/render-text.js +0 -59
- package/lib/tests/browser/render-text.js.map +0 -1
- package/lib/tsconfig.commonjs.tsbuildinfo +0 -1
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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var tslib_1 = require("tslib");
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var Data = (0, tslib_1.__importStar)(require("../../reader/cif/data-model"));
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var cif_1 = require("../cif");
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var decode_1 = require("../../common/msgpack/decode");
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var field_1 = require("../../reader/cif/binary/field");
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var text_1 = require("../cif/encoder/text");
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var C = (0, tslib_1.__importStar)(require("../cif/encoder"));
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var db_1 = require("../../../mol-data/db");
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var parser_1 = require("../../reader/cif/text/parser");
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var cartn_x = Data.CifField.ofNumbers([1.001, 1.002, 1.003, 1.004, 1.005, 1.006, 1.007, 1.008, 1.009]);
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var cartn_y = Data.CifField.ofNumbers([-3.0, -2.666, -2.3333, -2.0, -1.666, -1.333, -1.0, -0.666, -0.333]);
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var cartn_z = Data.CifField.ofNumbers([1, 2, 3, 4, 5, 6, 7, 8, 9].map(function (i) { return Math.sqrt(i); }));
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var label_seq_id = Data.CifField.ofNumbers([1, 2, 3, 6, 11, 23, 47, 106, 235]);
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var atom_site = Data.CifCategory.ofFields('atom_site', { 'Cartn_x': cartn_x, 'Cartn_y': cartn_y, 'Cartn_z': cartn_z, 'label_seq_id': label_seq_id });
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var field1 = Data.CifField.ofNumbers([1, 2, 3, 6, 11, 23, 47, 106, 235]);
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var field2 = Data.CifField.ofNumbers([-1, -2, -3, -6, -11, -23, -47, -106, -235]);
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var other_fields = Data.CifCategory.ofFields('other_fields', { 'field1': field1, 'field2': field2 });
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var encoding_aware_encoder = cif_1.CifWriter.createEncoder({
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binary: true,
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binaryAutoClassifyEncoding: true,
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binaryEncodingPovider: cif_1.CifWriter.createEncodingProviderFromJsonConfig([
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{
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'categoryName': 'atom_site',
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'columnName': 'Cartn_y',
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'encoding': 'rle',
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'precision': 0
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},
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{
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'categoryName': 'atom_site',
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'columnName': 'Cartn_z',
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'encoding': 'delta',
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'precision': 1
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},
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{
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'categoryName': 'atom_site',
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'columnName': 'label_seq_id',
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'encoding': 'delta-rle'
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}
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])
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});
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test('cif writer value escaping', function () { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
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var values, table, encoder, data, result, cat, parsed, i;
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var _a;
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return (0, tslib_1.__generator)(this, function (_b) {
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switch (_b.label) {
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case 0:
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values = ['1', ' ', ' ', " ' ", "a'", "b\"", "\"", ' a ', "\"'\"", "'\"", "\na"];
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table = db_1.Table.ofArrays({ values: db_1.Column.Schema.str }, { values: values });
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encoder = new text_1.TextEncoder();
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C.Encoder.writeDatabase(encoder, 'test', db_1.Database.ofTables('test', { test: table._schema }, { test: table }));
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encoder.encode();
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data = encoder.getData();
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return [4 /*yield*/, (0, parser_1.parseCifText)(data).run()];
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case 1:
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result = _b.sent();
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if (result.isError) {
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expect(false).toBe(true);
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return [2 /*return*/];
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}
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cat = result.result.blocks[0].categories['test'];
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parsed = (_a = cat.getField('values')) === null || _a === void 0 ? void 0 : _a.toStringArray();
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expect(values.length).toBe(parsed === null || parsed === void 0 ? void 0 : parsed.length);
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for (i = 0; i < values.length; i++) {
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expect(values[i]).toBe(parsed === null || parsed === void 0 ? void 0 : parsed[i]);
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}
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return [2 /*return*/];
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}
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});
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}); });
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describe('encoding-config', function () {
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var decoded = process(encoding_aware_encoder);
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var decoded_atom_site = decoded.blocks[0].categories['atom_site'];
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var decoded_cartn_x = decoded_atom_site.getField('Cartn_x');
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var decoded_cartn_y = decoded_atom_site.getField('Cartn_y');
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var decoded_cartn_z = decoded_atom_site.getField('Cartn_z');
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var decoded_label_seq_id = decoded_atom_site.getField('label_seq_id');
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var delta = 0.001;
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function assert(e, a) {
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expect(e.length).toBe(a.length);
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for (var i = 0; i < e.length; i++) {
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expect(Math.abs(e[i] - a[i])).toBeLessThan(delta);
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}
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}
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function join(field) {
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return field.binaryEncoding.map(function (e) { return e.kind; }).join();
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}
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it('strategy', function () {
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expect(join(decoded_cartn_x)).toBe('FixedPoint,Delta,IntegerPacking,ByteArray');
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expect(join(decoded_cartn_y)).toBe('FixedPoint,RunLength,IntegerPacking,ByteArray');
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expect(join(decoded_cartn_z)).toBe('FixedPoint,Delta,IntegerPacking,ByteArray');
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expect(join(decoded_label_seq_id)).toBe('Delta,RunLength,IntegerPacking,ByteArray');
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});
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it('precision', function () {
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assert(decoded_cartn_x.toFloatArray(), cartn_x.toFloatArray());
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assert(decoded_cartn_y.toFloatArray(), cartn_y.toFloatArray().map(function (d) { return Math.round(d); }));
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assert(decoded_cartn_z.toFloatArray(), cartn_z.toFloatArray().map(function (d) { return Math.round(d * 10) / 10; }));
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assert(decoded_label_seq_id.toIntArray(), label_seq_id.toIntArray());
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});
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});
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var filter_aware_encoder1 = cif_1.CifWriter.createEncoder({
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binary: true,
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binaryAutoClassifyEncoding: true
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});
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filter_aware_encoder1.setFilter(C.Category.filterOf('atom_site\n' +
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'\n' +
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'atom_site.Cartn_x\n' +
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'atom_site.Cartn_y\n'));
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var filter_aware_encoder2 = cif_1.CifWriter.createEncoder({
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binary: true
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});
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filter_aware_encoder2.setFilter(C.Category.filterOf('!atom_site\n' +
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'\n' +
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'!other_fields.field2\n'));
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describe('filtering-config', function () {
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var decoded1 = process(filter_aware_encoder1);
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var atom_site1 = decoded1.blocks[0].categories['atom_site'];
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var cartn_x1 = atom_site1.getField('Cartn_x');
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var cartn_y1 = atom_site1.getField('Cartn_y');
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var cartn_z1 = atom_site1.getField('Cartn_z');
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var label_seq_id1 = atom_site1.getField('label_seq_id');
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var fields1 = decoded1.blocks[0].categories['other_fields'];
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it('whitelist-filtering', function () {
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expect(atom_site1).toBeDefined();
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expect(cartn_x1).toBeDefined();
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expect(cartn_y1).toBeDefined();
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expect(cartn_z1).toBeUndefined();
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expect(label_seq_id1).toBeUndefined();
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expect(fields1).toBeUndefined();
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});
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var decoded2 = process(filter_aware_encoder2);
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var atom_site2 = decoded2.blocks[0].categories['atom_site'];
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var fields2 = decoded2.blocks[0].categories['other_fields'];
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var field12 = fields2.getField('field1');
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var field22 = fields2.getField('field2');
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it('blacklist-filtering', function () {
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expect(atom_site2).toBeUndefined();
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expect(fields2).toBeDefined();
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expect(field12).toBeDefined();
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expect(field22).toBeUndefined();
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});
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});
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function process(encoder) {
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encoder.startDataBlock('test');
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for (var _i = 0, _a = [atom_site, other_fields]; _i < _a.length; _i++) {
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var cat = _a[_i];
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var fields = [];
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149
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for (var _b = 0, _c = cat.fieldNames; _b < _c.length; _b++) {
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var f = _c[_b];
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fields.push(wrap(f, cat.getField(f)));
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}
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encoder.writeCategory(getCategoryInstanceProvider(cat, fields));
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}
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var encoded = encoder.getData();
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var unpacked = (0, decode_1.decodeMsgPack)(encoded);
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157
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return Data.CifFile(unpacked.dataBlocks.map(function (block) {
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158
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var cats = Object.create(null);
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159
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for (var _i = 0, _a = block.categories; _i < _a.length; _i++) {
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var cat = _a[_i];
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cats[cat.name.substr(1)] = Category(cat);
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}
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return Data.CifBlock(block.categories.map(function (c) { return c.name.substr(1); }), cats, block.header);
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}));
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}
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166
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function getCategoryInstanceProvider(cat, fields) {
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return {
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name: cat.name,
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instance: function () { return cif_1.CifWriter.categoryInstance(fields, { data: cat, rowCount: cat.rowCount }); }
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};
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}
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function wrap(name, field) {
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var type = Data.getCifFieldType(field);
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174
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if (type['@type'] === 'str') {
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return { name: name, type: 0 /* Str */, value: field.str, valueKind: field.valueKind };
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}
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177
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else if (type['@type'] === 'float') {
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return { name: name, type: 2 /* Float */, value: field.float, valueKind: field.valueKind };
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179
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}
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180
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else {
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181
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return { name: name, type: 1 /* Int */, value: field.int, valueKind: field.valueKind };
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182
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}
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183
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}
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184
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function Category(data) {
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185
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var map = Object.create(null);
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186
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var cache = Object.create(null);
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187
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for (var _i = 0, _a = data.columns; _i < _a.length; _i++) {
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188
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var col = _a[_i];
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189
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map[col.name] = col;
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return {
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cache[name] = (0, field_1.Field)(col);
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};
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//# sourceMappingURL=cif.spec.js.map
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|
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@@ -1 +0,0 @@
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1
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1
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{"version":3,"file":"mol2.js","sourceRoot":"","sources":["../../../../src/mol-io/writer/mol2.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAEH,0CAA6C;AAG7C,IAAiB,UAAU,CAa1B;AAbD,WAAiB,UAAU;IASvB,SAAgB,aAAa,CAAC,MAAsB;QAC1C,IAAA,KAAqE,MAAM,IAAI,EAAE,EAA/E,mBAAoB,EAApB,WAAW,mBAAG,MAAM,KAAA,EAAE,uBAAsB,EAAtB,eAAe,mBAAG,IAAI,KAAA,EAAE,iBAAgB,EAAhB,SAAS,mBAAG,IAAI,KAAiB,CAAC;QACxF,OAAO,IAAI,qBAAW,CAAC,WAAW,EAAE,eAAe,EAAE,SAAS,CAAC,CAAC;IACpE,CAAC;IAHe,wBAAa,gBAG5B,CAAA;AACL,CAAC,EAbgB,UAAU,GAAV,kBAAU,KAAV,kBAAU,QAa1B"}
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@@ -1 +0,0 @@
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1
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{"version":3,"file":"sdf.js","sourceRoot":"","sources":["../../../../src/mol-io/writer/sdf.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAEH,yCAA2C;AAG3C,IAAiB,SAAS,CAazB;AAbD,WAAiB,SAAS;IAStB,SAAgB,aAAa,CAAC,MAAsB;QAC1C,IAAA,KAAqE,MAAM,IAAI,EAAE,EAA/E,mBAAoB,EAApB,WAAW,mBAAG,MAAM,KAAA,EAAE,uBAAsB,EAAtB,eAAe,mBAAG,IAAI,KAAA,EAAE,iBAAgB,EAAhB,SAAS,mBAAG,IAAI,KAAiB,CAAC;QACxF,OAAO,IAAI,oBAAU,CAAC,WAAW,EAAE,eAAe,EAAE,SAAS,EAAE,MAAM,CAAC,CAAC;IAC3E,CAAC;IAHe,uBAAa,gBAG5B,CAAA;AACL,CAAC,EAbgB,SAAS,GAAT,iBAAS,KAAT,iBAAS,QAazB"}
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@@ -1 +0,0 @@
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1
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{"version":3,"file":"writer.js","sourceRoot":"","sources":["../../../../src/mol-io/writer/writer.ts"],"names":[],"mappings":";AAAA;;;;GAIG"}
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@@ -1 +0,0 @@
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1
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@@ -1,50 +0,0 @@
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1
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"use strict";
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2
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/**
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3
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* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
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4
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*
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5
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-
* @author David Sehnal <david.sehnal@gmail.com>
|
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6
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-
*/
|
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7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
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8
|
-
var geometry_1 = require("../../geometry");
|
|
9
|
-
var util_1 = require("../../../mol-data/util");
|
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10
|
-
var int_1 = require("../../../mol-data/int");
|
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11
|
-
var boundary_1 = require("../boundary");
|
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12
|
-
var xs = [0, 0, 1];
|
|
13
|
-
var ys = [0, 1, 0];
|
|
14
|
-
var zs = [0, 0, 0];
|
|
15
|
-
var rs = [0, 0.5, 1 / 3];
|
|
16
|
-
describe('GridLookup3d', function () {
|
|
17
|
-
it('basic', function () {
|
|
18
|
-
var position = { x: xs, y: ys, z: zs, indices: int_1.OrderedSet.ofBounds(0, 3) };
|
|
19
|
-
var boundary = (0, boundary_1.getBoundary)(position);
|
|
20
|
-
var grid = (0, geometry_1.GridLookup3D)(position, boundary);
|
|
21
|
-
var r = grid.find(0, 0, 0, 0);
|
|
22
|
-
expect(r.count).toBe(1);
|
|
23
|
-
expect(r.indices[0]).toBe(0);
|
|
24
|
-
r = grid.find(0, 0, 0, 1);
|
|
25
|
-
expect(r.count).toBe(3);
|
|
26
|
-
expect((0, util_1.sortArray)(r.indices)).toEqual([0, 1, 2]);
|
|
27
|
-
});
|
|
28
|
-
it('radius', function () {
|
|
29
|
-
var position = { x: xs, y: ys, z: zs, radius: [0, 0.5, 1 / 3], indices: int_1.OrderedSet.ofBounds(0, 3) };
|
|
30
|
-
var boundary = (0, boundary_1.getBoundary)(position);
|
|
31
|
-
var grid = (0, geometry_1.GridLookup3D)(position, boundary);
|
|
32
|
-
var r = grid.find(0, 0, 0, 0);
|
|
33
|
-
expect(r.count).toBe(1);
|
|
34
|
-
expect(r.indices[0]).toBe(0);
|
|
35
|
-
r = grid.find(0, 0, 0, 0.5);
|
|
36
|
-
expect(r.count).toBe(2);
|
|
37
|
-
expect((0, util_1.sortArray)(r.indices)).toEqual([0, 1]);
|
|
38
|
-
});
|
|
39
|
-
it('indexed', function () {
|
|
40
|
-
var position = { x: xs, y: ys, z: zs, indices: int_1.OrderedSet.ofSingleton(1), radius: rs };
|
|
41
|
-
var boundary = (0, boundary_1.getBoundary)(position);
|
|
42
|
-
var grid = (0, geometry_1.GridLookup3D)(position, boundary);
|
|
43
|
-
var r = grid.find(0, 0, 0, 0);
|
|
44
|
-
expect(r.count).toBe(0);
|
|
45
|
-
r = grid.find(0, 0, 0, 0.5);
|
|
46
|
-
expect(r.count).toBe(1);
|
|
47
|
-
expect((0, util_1.sortArray)(r.indices)).toEqual([0]);
|
|
48
|
-
});
|
|
49
|
-
});
|
|
50
|
-
//# sourceMappingURL=lookup3d.spec.js.map
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"lookup3d.spec.js","sourceRoot":"","sources":["../../../../../src/mol-math/geometry/_spec/lookup3d.spec.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;AAEH,2CAA8C;AAC9C,+CAAmD;AACnD,6CAAmD;AACnD,wCAA0C;AAE1C,IAAM,EAAE,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AACrB,IAAM,EAAE,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AACrB,IAAM,EAAE,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AACrB,IAAM,EAAE,GAAG,CAAC,CAAC,EAAE,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC;AAE3B,QAAQ,CAAC,cAAc,EAAE;IACrB,EAAE,CAAC,OAAO,EAAE;QACR,IAAM,QAAQ,GAAG,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,OAAO,EAAE,gBAAU,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC;QAC7E,IAAM,QAAQ,GAAG,IAAA,sBAAW,EAAC,QAAQ,CAAC,CAAC;QACvC,IAAM,IAAI,GAAG,IAAA,uBAAY,EAAC,QAAQ,EAAE,QAAQ,CAAC,CAAC;QAE9C,IAAI,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC9B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAE7B,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC1B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,CAAC,IAAA,gBAAS,EAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;IACpD,CAAC,CAAC,CAAC;IAEH,EAAE,CAAC,QAAQ,EAAE;QACT,IAAM,QAAQ,GAAG,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,MAAM,EAAE,CAAC,CAAC,EAAE,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC,EAAE,OAAO,EAAE,gBAAU,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC;QACtG,IAAM,QAAQ,GAAG,IAAA,sBAAW,EAAC,QAAQ,CAAC,CAAC;QACvC,IAAM,IAAI,GAAG,IAAA,uBAAY,EAAC,QAAQ,EAAE,QAAQ,CAAC,CAAC;QAE9C,IAAI,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC9B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAE7B,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,CAAC,CAAC;QAC5B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,CAAC,IAAA,gBAAS,EAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;IACjD,CAAC,CAAC,CAAC;IAEH,EAAE,CAAC,SAAS,EAAE;QACV,IAAM,QAAQ,GAAG,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,OAAO,EAAE,gBAAU,CAAC,WAAW,CAAC,CAAC,CAAC,EAAE,MAAM,EAAE,EAAE,EAAE,CAAC;QACzF,IAAM,QAAQ,GAAG,IAAA,sBAAW,EAAC,QAAQ,CAAC,CAAC;QACvC,IAAM,IAAI,GAAG,IAAA,uBAAY,EAAC,QAAQ,EAAE,QAAQ,CAAC,CAAC;QAE9C,IAAI,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC9B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAExB,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,CAAC,CAAC;QAC5B,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,CAAC,IAAA,gBAAS,EAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC9C,CAAC,CAAC,CAAC;AACP,CAAC,CAAC,CAAC"}
|
|
@@ -1,35 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
|
-
*/
|
|
7
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
var construction_1 = require("../spacegroup/construction");
|
|
9
|
-
var linear_algebra_1 = require("../../linear-algebra");
|
|
10
|
-
function getSpacegroup(name) {
|
|
11
|
-
var size = linear_algebra_1.Vec3.create(1, 1, 1);
|
|
12
|
-
var anglesInRadians = linear_algebra_1.Vec3.create(Math.PI / 2, Math.PI / 2, Math.PI / 2);
|
|
13
|
-
var cell = construction_1.SpacegroupCell.create(name, size, anglesInRadians);
|
|
14
|
-
return construction_1.Spacegroup.create(cell);
|
|
15
|
-
}
|
|
16
|
-
function checkOperatorsXyz(name, expected) {
|
|
17
|
-
var spacegroup = getSpacegroup(name);
|
|
18
|
-
for (var i = 0, il = spacegroup.operators.length; i < il; ++i) {
|
|
19
|
-
var op = spacegroup.operators[i];
|
|
20
|
-
var actual = construction_1.Spacegroup.getOperatorXyz(op);
|
|
21
|
-
expect(actual).toBe(expected[i]);
|
|
22
|
-
}
|
|
23
|
-
}
|
|
24
|
-
describe('Spacegroup', function () {
|
|
25
|
-
it('operators xyz', function () {
|
|
26
|
-
checkOperatorsXyz('P 1', ['X,Y,Z']);
|
|
27
|
-
checkOperatorsXyz('P -1', ['X,Y,Z', '-X,-Y,-Z']);
|
|
28
|
-
checkOperatorsXyz('P 1 21 1', ['X,Y,Z', '-X,1/2+Y,-Z']);
|
|
29
|
-
checkOperatorsXyz('P 1 21/m 1', ['X,Y,Z', '-X,1/2+Y,-Z', '-X,-Y,-Z', 'X,1/2-Y,Z']);
|
|
30
|
-
checkOperatorsXyz('P 41', ['X,Y,Z', '-X,-Y,1/2+Z', '-Y,X,1/4+Z', 'Y,-X,3/4+Z']);
|
|
31
|
-
checkOperatorsXyz('P 41 21 2', ['X,Y,Z', '-X,-Y,1/2+Z', '1/2-Y,1/2+X,1/4+Z', '1/2+Y,1/2-X,3/4+Z', '1/2-X,1/2+Y,1/4-Z', '1/2+X,1/2-Y,3/4-Z', 'Y,X,-Z', '-Y,-X,1/2-Z']);
|
|
32
|
-
checkOperatorsXyz('P 3', ['X,Y,Z', '-Y,X-Y,Z', 'Y-X,-X,Z']);
|
|
33
|
-
});
|
|
34
|
-
});
|
|
35
|
-
//# sourceMappingURL=spacegroup.spec.js.map
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"spacegroup.spec.js","sourceRoot":"","sources":["../../../../../src/mol-math/geometry/_spec/spacegroup.spec.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;AAEH,2DAAwE;AACxE,uDAA4C;AAE5C,SAAS,aAAa,CAAC,IAAY;IAC/B,IAAM,IAAI,GAAG,qBAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAClC,IAAM,eAAe,GAAG,qBAAI,CAAC,MAAM,CAAC,IAAI,CAAC,EAAE,GAAG,CAAC,EAAE,IAAI,CAAC,EAAE,GAAG,CAAC,EAAE,IAAI,CAAC,EAAE,GAAG,CAAC,CAAC,CAAC;IAC3E,IAAM,IAAI,GAAG,6BAAc,CAAC,MAAM,CAAC,IAAI,EAAE,IAAI,EAAE,eAAe,CAAC,CAAC;IAChE,OAAO,yBAAU,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;AACnC,CAAC;AAED,SAAS,iBAAiB,CAAC,IAAY,EAAE,QAAkB;IACvD,IAAM,UAAU,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC;IACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,UAAU,CAAC,SAAS,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,EAAE;QAC3D,IAAM,EAAE,GAAG,UAAU,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC;QACnC,IAAM,MAAM,GAAG,yBAAU,CAAC,cAAc,CAAC,EAAE,CAAC,CAAC;QAC7C,MAAM,CAAC,MAAM,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC;KACpC;AACL,CAAC;AAED,QAAQ,CAAC,YAAY,EAAE;IACnB,EAAE,CAAC,eAAe,EAAE;QAChB,iBAAiB,CAAC,KAAK,EAAE,CAAC,OAAO,CAAC,CAAC,CAAC;QACpC,iBAAiB,CAAC,MAAM,EAAE,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC;QACjD,iBAAiB,CAAC,UAAU,EAAE,CAAC,OAAO,EAAE,aAAa,CAAC,CAAC,CAAC;QACxD,iBAAiB,CAAC,YAAY,EAAE,CAAC,OAAO,EAAE,aAAa,EAAE,UAAU,EAAE,WAAW,CAAC,CAAC,CAAC;QACnF,iBAAiB,CAAC,MAAM,EAAE,CAAC,OAAO,EAAE,aAAa,EAAE,YAAY,EAAE,YAAY,CAAC,CAAC,CAAC;QAChF,iBAAiB,CAAC,WAAW,EAAE,CAAC,OAAO,EAAE,aAAa,EAAE,mBAAmB,EAAE,mBAAmB,EAAE,mBAAmB,EAAE,mBAAmB,EAAE,QAAQ,EAAE,aAAa,CAAC,CAAC,CAAC;QACtK,iBAAiB,CAAC,KAAK,EAAE,CAAC,OAAO,EAAE,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC;IAChE,CAAC,CAAC,CAAC;AACP,CAAC,CAAC,CAAC"}
|
|
@@ -1 +0,0 @@
|
|
|
1
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@@ -1 +0,0 @@
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1
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@@ -1 +0,0 @@
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1
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