molstar 3.2.0 → 3.4.0
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 +197 -194
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- 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/index.js +0 -1
- package/lib/apps/docking-viewer/viewport.js +6 -6
- package/lib/apps/viewer/app.d.ts +7 -6
- package/lib/apps/viewer/app.js +2 -1
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- package/lib/apps/viewer/index.js +0 -1
- package/lib/cli/chem-comp-dict/create-ions.js +0 -1
- package/lib/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
- package/lib/cli/chem-comp-dict/create-saccharides.js +67 -0
- package/lib/cli/chem-comp-dict/create-table.js +0 -1
- package/lib/cli/chem-comp-dict/util.js +0 -1
- package/lib/cli/cif2bcif/converter.js +0 -1
- package/lib/cli/cif2bcif/index.js +0 -1
- package/lib/cli/cifschema/index.js +0 -1
- package/lib/cli/cifschema/util/cif-dic.js +0 -1
- package/lib/cli/cifschema/util/generate.js +0 -1
- package/lib/cli/cifschema/util/helper.js +0 -1
- package/lib/cli/cifschema/util/schema.js +0 -1
- package/lib/cli/lipid-params/index.js +0 -1
- package/lib/cli/state-docs/index.js +0 -1
- package/lib/cli/state-docs/pd-to-md.js +0 -1
- package/lib/cli/structure-info/helpers.js +0 -1
- package/lib/cli/structure-info/model.js +0 -1
- package/lib/cli/structure-info/volume.js +0 -1
- package/lib/commonjs/apps/docking-viewer/index.js +12 -13
- package/lib/commonjs/apps/docking-viewer/viewport.js +38 -38
- package/lib/commonjs/apps/viewer/app.d.ts +7 -6
- package/lib/commonjs/apps/viewer/app.js +24 -23
- package/lib/commonjs/apps/viewer/index.js +1 -2
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +6 -7
- package/lib/commonjs/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
- package/lib/commonjs/cli/chem-comp-dict/create-saccharides.js +69 -0
- package/lib/commonjs/cli/chem-comp-dict/create-table.js +8 -9
- package/lib/commonjs/cli/chem-comp-dict/util.js +17 -18
- package/lib/commonjs/cli/cif2bcif/converter.js +9 -10
- package/lib/commonjs/cli/cif2bcif/index.js +8 -9
- package/lib/commonjs/cli/cifschema/index.js +27 -28
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +1 -2
- package/lib/commonjs/cli/cifschema/util/generate.js +0 -1
- package/lib/commonjs/cli/cifschema/util/helper.js +0 -1
- package/lib/commonjs/cli/cifschema/util/schema.js +0 -1
- package/lib/commonjs/cli/lipid-params/index.js +9 -10
- package/lib/commonjs/cli/state-docs/index.js +2 -3
- package/lib/commonjs/cli/state-docs/pd-to-md.js +0 -1
- package/lib/commonjs/cli/structure-info/helpers.js +11 -12
- package/lib/commonjs/cli/structure-info/model.js +15 -16
- package/lib/commonjs/cli/structure-info/volume.js +9 -10
- package/lib/commonjs/examples/alpha-orbitals/controls.js +3 -4
- package/lib/commonjs/examples/alpha-orbitals/example-data.js +0 -1
- package/lib/commonjs/examples/alpha-orbitals/index.js +11 -12
- package/lib/commonjs/examples/basic-wrapper/coloring.js +0 -1
- package/lib/commonjs/examples/basic-wrapper/controls.js +2 -3
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +0 -1
- package/lib/commonjs/examples/basic-wrapper/index.js +22 -23
- package/lib/commonjs/examples/basic-wrapper/superposition.js +8 -9
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +3 -4
- package/lib/commonjs/examples/domain-annotation-server/schemas.js +0 -1
- package/lib/commonjs/examples/domain-annotation-server/server.js +6 -7
- package/lib/commonjs/examples/domain-annotation-server/test.js +3 -4
- package/lib/commonjs/examples/lighting/index.js +8 -9
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +2 -3
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +0 -1
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +4 -5
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +26 -27
- package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +2 -3
- package/lib/commonjs/examples/task.js +15 -16
- package/lib/commonjs/extensions/alpha-orbitals/collocation.js +2 -3
- package/lib/commonjs/extensions/alpha-orbitals/data-model.js +1 -2
- package/lib/commonjs/extensions/alpha-orbitals/density.js +2 -3
- package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +2 -3
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js +0 -1
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +2 -3
- package/lib/commonjs/extensions/alpha-orbitals/spherical-functions.js +0 -1
- package/lib/commonjs/extensions/alpha-orbitals/transforms.js +13 -14
- package/lib/commonjs/extensions/anvil/algorithm.js +13 -14
- package/lib/commonjs/extensions/anvil/behavior.js +14 -15
- package/lib/commonjs/extensions/anvil/prop.js +7 -8
- package/lib/commonjs/extensions/anvil/representation.js +5 -6
- package/lib/commonjs/extensions/cellpack/color/generate.js +0 -1
- package/lib/commonjs/extensions/cellpack/color/provided.js +0 -1
- package/lib/commonjs/extensions/cellpack/curve.js +0 -1
- package/lib/commonjs/extensions/cellpack/data.js +0 -1
- package/lib/commonjs/extensions/cellpack/index.js +1 -2
- package/lib/commonjs/extensions/cellpack/model.js +26 -25
- package/lib/commonjs/extensions/cellpack/preset.js +6 -7
- package/lib/commonjs/extensions/cellpack/property.js +3 -4
- package/lib/commonjs/extensions/cellpack/representation.js +2 -3
- package/lib/commonjs/extensions/cellpack/state.js +13 -14
- package/lib/commonjs/extensions/cellpack/util.js +14 -15
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.js +7 -8
- package/lib/commonjs/extensions/dnatco/confal-pyramids/color.js +0 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/property.js +5 -6
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.js +2 -3
- package/lib/commonjs/extensions/dnatco/confal-pyramids/types.js +0 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +1 -2
- package/lib/commonjs/extensions/dnatco/index.js +0 -1
- package/lib/commonjs/extensions/g3d/data.js +6 -7
- package/lib/commonjs/extensions/g3d/format.js +14 -15
- package/lib/commonjs/extensions/g3d/model.js +4 -5
- package/lib/commonjs/extensions/geo-export/controls.js +3 -4
- package/lib/commonjs/extensions/geo-export/glb-exporter.js +9 -10
- package/lib/commonjs/extensions/geo-export/index.js +1 -2
- package/lib/commonjs/extensions/geo-export/mesh-exporter.js +12 -13
- package/lib/commonjs/extensions/geo-export/obj-exporter.js +7 -8
- package/lib/commonjs/extensions/geo-export/render-object-exporter.js +0 -1
- package/lib/commonjs/extensions/geo-export/stl-exporter.js +7 -8
- package/lib/commonjs/extensions/geo-export/ui.js +7 -8
- package/lib/commonjs/extensions/geo-export/usdz-exporter.js +9 -10
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.js +9 -10
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +4 -5
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +4 -5
- package/lib/commonjs/extensions/model-archive/quality-assessment/prop.js +5 -6
- package/lib/commonjs/extensions/model-export/export.js +4 -5
- package/lib/commonjs/extensions/model-export/index.js +1 -2
- package/lib/commonjs/extensions/model-export/ui.js +5 -6
- package/lib/commonjs/extensions/mp4-export/controls.js +5 -6
- package/lib/commonjs/extensions/mp4-export/encoder.js +4 -5
- package/lib/commonjs/extensions/mp4-export/index.js +1 -2
- package/lib/commonjs/extensions/mp4-export/ui.js +5 -6
- package/lib/commonjs/extensions/pdbe/index.js +0 -1
- package/lib/commonjs/extensions/pdbe/preferred-assembly.js +2 -3
- package/lib/commonjs/extensions/pdbe/struct-ref-domain.js +2 -3
- package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js +1 -2
- package/lib/commonjs/extensions/pdbe/structure-quality-report/color.js +0 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js +8 -9
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js +17 -18
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +2 -3
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js +9 -10
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js +6 -7
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/ui.js +9 -10
- package/lib/commonjs/extensions/rcsb/graphql/symmetry.gql.js +0 -1
- package/lib/commonjs/extensions/rcsb/graphql/types.d.ts +158 -1
- package/lib/commonjs/extensions/rcsb/graphql/types.js +0 -1
- package/lib/commonjs/extensions/rcsb/index.js +0 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.js +17 -18
- package/lib/commonjs/extensions/rcsb/validation-report/color/density-fit.js +0 -1
- package/lib/commonjs/extensions/rcsb/validation-report/color/geometry-quality.js +0 -1
- package/lib/commonjs/extensions/rcsb/validation-report/color/random-coil-index.js +0 -1
- package/lib/commonjs/extensions/rcsb/validation-report/prop.js +15 -16
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js +22 -6
- package/lib/commonjs/extensions/zenodo/index.d.ts +7 -0
- package/lib/commonjs/extensions/zenodo/index.js +35 -0
- package/lib/commonjs/extensions/zenodo/ui.d.ts +61 -0
- package/lib/commonjs/extensions/zenodo/ui.js +306 -0
- package/lib/commonjs/mol-canvas3d/camera/stereo.js +1 -2
- package/lib/commonjs/mol-canvas3d/camera/transition.js +0 -1
- package/lib/commonjs/mol-canvas3d/camera/util.js +1 -2
- package/lib/commonjs/mol-canvas3d/camera.js +2 -2
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +3 -1
- package/lib/commonjs/mol-canvas3d/canvas3d.js +46 -39
- package/lib/commonjs/mol-canvas3d/controls/object.js +0 -1
- package/lib/commonjs/mol-canvas3d/controls/trackball.js +1 -2
- package/lib/commonjs/mol-canvas3d/helper/bounding-sphere-helper.js +1 -2
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +5 -6
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.js +5 -6
- package/lib/commonjs/mol-canvas3d/helper/helper.js +1 -2
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +2 -3
- package/lib/commonjs/mol-canvas3d/passes/draw.js +15 -13
- package/lib/commonjs/mol-canvas3d/passes/fxaa.js +3 -4
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +1 -0
- package/lib/commonjs/mol-canvas3d/passes/image.js +1 -2
- package/lib/commonjs/mol-canvas3d/passes/marking.js +6 -7
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +23 -10
- package/lib/commonjs/mol-canvas3d/passes/passes.js +0 -1
- package/lib/commonjs/mol-canvas3d/passes/pick.js +0 -1
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +8 -1
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +60 -31
- package/lib/commonjs/mol-canvas3d/passes/smaa.js +9 -10
- package/lib/commonjs/mol-canvas3d/passes/wboit.js +3 -4
- package/lib/commonjs/mol-canvas3d/util.js +2 -3
- package/lib/commonjs/mol-data/db/column-helpers.js +0 -1
- package/lib/commonjs/mol-data/db/column.js +2 -3
- package/lib/commonjs/mol-data/db/database.js +0 -1
- package/lib/commonjs/mol-data/db/table.js +1 -2
- package/lib/commonjs/mol-data/db.js +1 -2
- package/lib/commonjs/mol-data/generic/hash-set.js +0 -1
- package/lib/commonjs/mol-data/generic/linked-list.js +0 -1
- package/lib/commonjs/mol-data/generic/unique-array.js +0 -1
- package/lib/commonjs/mol-data/generic.js +3 -4
- package/lib/commonjs/mol-data/index.js +4 -5
- package/lib/commonjs/mol-data/int/impl/interval.js +0 -1
- package/lib/commonjs/mol-data/int/impl/ordered-set.js +0 -1
- package/lib/commonjs/mol-data/int/impl/segmentation.js +0 -1
- package/lib/commonjs/mol-data/int/impl/sorted-array.js +0 -1
- package/lib/commonjs/mol-data/int/interval.js +1 -2
- package/lib/commonjs/mol-data/int/linked-index.js +0 -1
- package/lib/commonjs/mol-data/int/map.js +0 -1
- package/lib/commonjs/mol-data/int/ordered-set.js +1 -2
- package/lib/commonjs/mol-data/int/segmentation.js +1 -2
- package/lib/commonjs/mol-data/int/sorted-array.js +1 -2
- package/lib/commonjs/mol-data/int/sorted-ranges.js +0 -1
- package/lib/commonjs/mol-data/int/tuple.js +0 -1
- package/lib/commonjs/mol-data/int.js +0 -1
- package/lib/commonjs/mol-data/iterator.js +0 -1
- package/lib/commonjs/mol-data/util/array.js +0 -1
- package/lib/commonjs/mol-data/util/buckets.js +0 -1
- package/lib/commonjs/mol-data/util/chunked-array.js +0 -1
- package/lib/commonjs/mol-data/util/combination.js +0 -1
- package/lib/commonjs/mol-data/util/equivalence-classes.js +0 -1
- package/lib/commonjs/mol-data/util/grouping.js +0 -1
- package/lib/commonjs/mol-data/util/hash-functions.js +0 -1
- package/lib/commonjs/mol-data/util/interval-iterator.js +0 -1
- package/lib/commonjs/mol-data/util/sort.js +0 -1
- package/lib/commonjs/mol-data/util.js +7 -8
- package/lib/commonjs/mol-geo/geometry/base.js +0 -1
- package/lib/commonjs/mol-geo/geometry/clipping-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/color-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders-builder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +3 -4
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js +3 -4
- package/lib/commonjs/mol-geo/geometry/direct-volume/transfer-function.js +1 -2
- package/lib/commonjs/mol-geo/geometry/geometry.js +0 -1
- package/lib/commonjs/mol-geo/geometry/image/image.js +3 -4
- package/lib/commonjs/mol-geo/geometry/lines/lines-builder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/lines/lines.js +4 -5
- package/lib/commonjs/mol-geo/geometry/marker-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/axes.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/box.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/cylinder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/ellipsoid.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/ribbon.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/sheet.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/sphere.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/builder/tube.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/laplacian-smoothing.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh-builder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +3 -4
- package/lib/commonjs/mol-geo/geometry/overpaint-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/picking.js +0 -1
- package/lib/commonjs/mol-geo/geometry/points/points-builder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.js +3 -4
- package/lib/commonjs/mol-geo/geometry/size-data.js +1 -2
- package/lib/commonjs/mol-geo/geometry/spheres/spheres-builder.js +0 -1
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +3 -4
- package/lib/commonjs/mol-geo/geometry/substance-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/text/font-atlas.js +1 -2
- package/lib/commonjs/mol-geo/geometry/text/text-builder.js +3 -3
- package/lib/commonjs/mol-geo/geometry/text/text.js +3 -4
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +4 -5
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +3 -4
- package/lib/commonjs/mol-geo/geometry/transform-data.js +0 -1
- package/lib/commonjs/mol-geo/geometry/transparency-data.js +0 -1
- package/lib/commonjs/mol-geo/primitive/box.js +0 -1
- package/lib/commonjs/mol-geo/primitive/cage.js +0 -1
- package/lib/commonjs/mol-geo/primitive/circle.js +1 -2
- package/lib/commonjs/mol-geo/primitive/cylinder.js +1 -2
- package/lib/commonjs/mol-geo/primitive/dodecahedron.js +0 -1
- package/lib/commonjs/mol-geo/primitive/icosahedron.js +0 -1
- package/lib/commonjs/mol-geo/primitive/octahedron.js +0 -1
- package/lib/commonjs/mol-geo/primitive/plane.js +0 -1
- package/lib/commonjs/mol-geo/primitive/polygon.js +0 -1
- package/lib/commonjs/mol-geo/primitive/polyhedron.js +1 -2
- package/lib/commonjs/mol-geo/primitive/primitive.js +0 -1
- package/lib/commonjs/mol-geo/primitive/prism.js +1 -2
- package/lib/commonjs/mol-geo/primitive/pyramid.js +0 -1
- package/lib/commonjs/mol-geo/primitive/sphere.js +0 -1
- package/lib/commonjs/mol-geo/primitive/spiked-ball.js +0 -1
- package/lib/commonjs/mol-geo/primitive/star.js +1 -2
- package/lib/commonjs/mol-geo/primitive/tetrahedron.js +0 -1
- package/lib/commonjs/mol-geo/primitive/torus.js +1 -2
- package/lib/commonjs/mol-geo/primitive/wedge.js +0 -1
- package/lib/commonjs/mol-geo/util/location-iterator.js +0 -1
- package/lib/commonjs/mol-geo/util/marching-cubes/algorithm.js +9 -10
- package/lib/commonjs/mol-geo/util/marching-cubes/builder.js +0 -1
- package/lib/commonjs/mol-geo/util/marching-cubes/tables.js +0 -1
- package/lib/commonjs/mol-geo/util.js +0 -1
- package/lib/commonjs/mol-gl/commit-queue.js +0 -1
- package/lib/commonjs/mol-gl/compute/grid3d.js +5 -6
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +3 -4
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +3 -4
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +3 -4
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +3 -4
- package/lib/commonjs/mol-gl/compute/marching-cubes/tables.js +0 -1
- package/lib/commonjs/mol-gl/compute/util.js +3 -4
- package/lib/commonjs/mol-gl/object3d.js +0 -1
- package/lib/commonjs/mol-gl/render-object.js +0 -1
- package/lib/commonjs/mol-gl/renderable/cylinders.js +3 -4
- package/lib/commonjs/mol-gl/renderable/direct-volume.js +3 -4
- package/lib/commonjs/mol-gl/renderable/image.js +3 -4
- package/lib/commonjs/mol-gl/renderable/lines.js +3 -4
- package/lib/commonjs/mol-gl/renderable/mesh.js +3 -4
- package/lib/commonjs/mol-gl/renderable/points.js +3 -4
- package/lib/commonjs/mol-gl/renderable/schema.js +1 -2
- package/lib/commonjs/mol-gl/renderable/spheres.js +3 -4
- package/lib/commonjs/mol-gl/renderable/text.js +3 -4
- package/lib/commonjs/mol-gl/renderable/texture-mesh.js +3 -4
- package/lib/commonjs/mol-gl/renderable/util.js +1 -2
- package/lib/commonjs/mol-gl/renderable.js +0 -1
- package/lib/commonjs/mol-gl/renderer.js +3 -5
- package/lib/commonjs/mol-gl/scene.d.ts +2 -1
- package/lib/commonjs/mol-gl/scene.js +14 -3
- package/lib/commonjs/mol-gl/shader/chunks/apply-fog.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/apply-interior-color.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/apply-light-color.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/apply-marker-color.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-clipping-varying.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-group.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-marker-varying.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-position.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-size.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/check-picking-alpha.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/clip-instance.glsl.js +0 -1
- package/lib/commonjs/mol-gl/shader/chunks/clip-pixel.glsl.js +0 -1
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- package/lib/mol-script/language/symbol-table/internal.js +0 -1
- package/lib/mol-script/language/symbol-table/structure-query.js +0 -1
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- package/lib/mol-script/runtime/query/table.js +0 -1
- package/lib/mol-script/runtime/runtime-macro.js +0 -1
- package/lib/mol-script/runtime/symbol.js +0 -1
- package/lib/mol-script/script/mol-script/examples.js +0 -1
- package/lib/mol-script/script/mol-script/parser.js +0 -1
- package/lib/mol-script/script/mol-script/script-macro.js +0 -1
- package/lib/mol-script/script/mol-script/symbols.js +0 -1
- package/lib/mol-script/script/parser.js +0 -1
- package/lib/mol-script/script.js +0 -1
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- package/lib/mol-state/index.js +0 -1
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- package/lib/mol-state/state/selection.js +0 -1
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- package/lib/mol-task/util/scheduler.d.ts +2 -2
- package/lib/mol-task/util/scheduler.js +7 -8
- package/lib/mol-task/util/user-timing.js +0 -1
- package/lib/mol-theme/clipping.js +0 -1
- package/lib/mol-theme/color/atom-id.js +0 -1
- package/lib/mol-theme/color/carbohydrate-symbol.js +0 -1
- package/lib/mol-theme/color/chain-id.js +0 -1
- package/lib/mol-theme/color/element-index.js +0 -1
- package/lib/mol-theme/color/element-symbol.js +0 -1
- package/lib/mol-theme/color/entity-id.js +0 -1
- package/lib/mol-theme/color/entity-source.js +0 -1
- package/lib/mol-theme/color/hydrophobicity.js +2 -3
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- package/lib/mol-theme/color/model-index.js +0 -1
- package/lib/mol-theme/color/molecule-type.js +0 -1
- package/lib/mol-theme/color/occupancy.js +0 -1
- package/lib/mol-theme/color/operator-hkl.js +0 -1
- package/lib/mol-theme/color/operator-name.js +0 -1
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- package/lib/mol-theme/color/residue-name.js +0 -1
- package/lib/mol-theme/color/secondary-structure.js +0 -1
- package/lib/mol-theme/color/sequence-id.js +0 -1
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- package/lib/mol-theme/color/volume-value.js +0 -1
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- package/lib/mol-util/color/names.js +0 -1
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- package/lib/mol-util/color/params.js +0 -1
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- package/lib/mol-util/console-logger.js +0 -1
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- package/lib/mol-util/debug.js +0 -1
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- package/lib/mol-util/id-factory.js +0 -1
- package/lib/mol-util/image.js +0 -1
- package/lib/mol-util/index.d.ts +1 -0
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- package/lib/servers/common/util.js +0 -1
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//# sourceMappingURL=polymer-gap-cylinder.js.map
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//# sourceMappingURL=polymer-trace-mesh.js.map
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//# sourceMappingURL=polymer-tube-mesh.js.map
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@@ -24,9 +24,9 @@ exports.BondParams = {
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exports.BondCylinderParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, link_1.LinkCylinderParams), exports.BondParams), { adjustCylinderLength: param_definition_1.ParamDefinition.Boolean(false, { description: 'Shorten cylinders to reduce overlap with spheres. Useful for for transparent bonds. Not working well with aromatic bonds.' }) });
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exports.BondLineParams =
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exports.BondLineParams = tslib_1.__assign(tslib_1.__assign({}, link_1.LinkLineParams), exports.BondParams);
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//# sourceMappingURL=bond.js.map
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return
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@@ -314,4 +314,3 @@ function getStructureExtraRadius(structure) {
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//# sourceMappingURL=common.js.map
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@@ -1,5 +1,5 @@
|
|
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1
1
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/**
|
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|
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* Copyright (c) 2018-
|
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+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
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*
|
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* @author David Sehnal <david.sehnal@gmail.com>
|
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@@ -1,6 +1,6 @@
|
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1
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"use strict";
|
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/**
|
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|
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* Copyright (c) 2018-
|
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+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
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*
|
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
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|
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@@ -70,16 +70,19 @@ function createElementSphereMesh(ctx, unit, structure, theme, props, mesh) {
|
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|
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+
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|
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+
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|
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+
if (count === 0)
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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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if (
|
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boundingSphere =
|
|
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|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
|
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|
+
boundingSphere = oldBoundingSphere;
|
|
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|
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|
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|
|
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|
boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), (childUnit !== null && childUnit !== void 0 ? childUnit : unit).boundary.sphere, maxSize * sizeFactor + 0.05);
|
|
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|
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|
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|
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var m = mesh_builder_1.MeshBuilder.getMesh(builderState);
|
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|
|
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|
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|
|
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|
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|
|
@@ -112,16 +115,19 @@ function createElementSphereImpostor(ctx, unit, structure, theme, props, spheres
|
|
|
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|
if (size > maxSize)
|
|
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|
maxSize = size;
|
|
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|
}
|
|
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|
+
var oldBoundingSphere = spheres ? geometry_1.Sphere3D.clone(spheres.boundingSphere) : undefined;
|
|
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|
+
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|
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|
+
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|
|
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|
+
return s;
|
|
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|
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|
|
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|
var boundingSphere;
|
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|
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|
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|
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if (
|
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|
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boundingSphere =
|
|
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|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
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|
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|
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|
else {
|
|
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|
boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), (childUnit !== null && childUnit !== void 0 ? childUnit : unit).boundary.sphere, maxSize * props.sizeFactor + 0.05);
|
|
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|
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|
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|
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var s = builder.getSpheres();
|
|
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|
s.setBoundingSphere(boundingSphere);
|
|
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|
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|
|
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|
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|
|
@@ -248,4 +254,3 @@ var ElementIterator;
|
|
|
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|
}
|
|
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|
ElementIterator.fromStructure = fromStructure;
|
|
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|
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|
|
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|
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//# sourceMappingURL=element.js.map
|
|
@@ -13,7 +13,7 @@ var gpu_1 = require("../../../../mol-math/geometry/gaussian-density/gpu");
|
|
|
13
13
|
var common_1 = require("./common");
|
|
14
14
|
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|
|
15
15
|
var cpu_1 = require("../../../../mol-math/geometry/gaussian-density/cpu");
|
|
16
|
-
exports.GaussianDensityParams =
|
|
16
|
+
exports.GaussianDensityParams = tslib_1.__assign({ resolution: param_definition_1.ParamDefinition.Numeric(1, { min: 0.1, max: 20, step: 0.1 }, tslib_1.__assign({ description: 'Grid resolution/cell spacing.' }, base_1.BaseGeometry.CustomQualityParamInfo)), radiusOffset: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 10, step: 0.1 }, { description: 'Extra/offset radius added to the atoms/coarse elements for gaussian calculation. Useful to create coarse, low resolution surfaces.' }), smoothness: param_definition_1.ParamDefinition.Numeric(1.5, { min: 0.5, max: 2.5, step: 0.1 }, { description: 'Smoothness of the gausian surface, lower is smoother.' }) }, common_1.CommonSurfaceParams);
|
|
17
17
|
exports.DefaultGaussianDensityProps = param_definition_1.ParamDefinition.getDefaultValues(exports.GaussianDensityParams);
|
|
18
18
|
//
|
|
19
19
|
function getTextureMaxCells(webgl, structure) {
|
|
@@ -27,8 +27,8 @@ function computeUnitGaussianDensity(structure, unit, sizeTheme, props) {
|
|
|
27
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|
var box = unit.lookup3d.boundary.box;
|
|
28
28
|
var p = (0, common_1.ensureReasonableResolution)(box, props);
|
|
29
29
|
var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
|
|
30
|
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
|
|
31
|
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return
|
|
30
|
+
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
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|
+
return tslib_1.__generator(this, function (_a) {
|
|
32
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|
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|
|
33
33
|
case 0: return [4 /*yield*/, (0, cpu_1.GaussianDensityCPU)(ctx, position, box, radius, p)];
|
|
34
34
|
case 1: return [2 /*return*/, _a.sent()];
|
|
@@ -42,8 +42,8 @@ function computeUnitGaussianDensityTexture(structure, unit, sizeTheme, props, we
|
|
|
42
42
|
var box = unit.lookup3d.boundary.box;
|
|
43
43
|
var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl, structure));
|
|
44
44
|
var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
|
|
45
|
-
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
|
|
46
|
-
return
|
|
45
|
+
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
46
|
+
return tslib_1.__generator(this, function (_a) {
|
|
47
47
|
return [2 /*return*/, (0, gpu_1.GaussianDensityTexture)(webgl, position, box, radius, p, texture)];
|
|
48
48
|
});
|
|
49
49
|
}); });
|
|
@@ -54,8 +54,8 @@ function computeUnitGaussianDensityTexture2d(structure, unit, sizeTheme, powerOf
|
|
|
54
54
|
var box = unit.lookup3d.boundary.box;
|
|
55
55
|
var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl, structure));
|
|
56
56
|
var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
|
|
57
|
-
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
|
|
58
|
-
return
|
|
57
|
+
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
58
|
+
return tslib_1.__generator(this, function (_a) {
|
|
59
59
|
return [2 /*return*/, (0, gpu_1.GaussianDensityTexture2d)(webgl, position, box, radius, powerOfTwo, p, texture)];
|
|
60
60
|
});
|
|
61
61
|
}); });
|
|
@@ -67,8 +67,8 @@ function computeStructureGaussianDensity(structure, sizeTheme, props) {
|
|
|
67
67
|
var box = structure.lookup3d.boundary.box;
|
|
68
68
|
var p = (0, common_1.ensureReasonableResolution)(box, props);
|
|
69
69
|
var _a = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props.ignoreHydrogens, props.traceOnly), position = _a.position, radius = _a.radius;
|
|
70
|
-
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
|
|
71
|
-
return
|
|
70
|
+
return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
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|
+
return tslib_1.__generator(this, function (_a) {
|
|
72
72
|
switch (_a.label) {
|
|
73
73
|
case 0: return [4 /*yield*/, (0, cpu_1.GaussianDensityCPU)(ctx, position, box, radius, p)];
|
|
74
74
|
case 1: return [2 /*return*/, _a.sent()];
|
|
@@ -82,8 +82,8 @@ function computeStructureGaussianDensityTexture(structure, sizeTheme, props, web
|
|
|
82
82
|
var box = structure.lookup3d.boundary.box;
|
|
83
83
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var linkScale = props.linkScale, linkSpacing = props.linkSpacing, radialSegments = props.radialSegments, linkCap = props.linkCap, aromaticScale = props.aromaticScale, aromaticSpacing = props.aromaticSpacing, aromaticDashCount = props.aromaticDashCount, dashCount = props.dashCount, dashScale = props.dashScale, dashCap = props.dashCap, stubCap = props.stubCap;
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@@ -185,7 +191,18 @@ function createLinkCylinderMesh(ctx, linkBuilder, props, mesh) {
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}
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exports.createLinkCylinderMesh = createLinkCylinderMesh;
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/**
|
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@@ -195,7 +212,7 @@ exports.createLinkCylinderMesh = createLinkCylinderMesh;
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function createLinkCylinderImpostors(ctx, linkBuilder, props, cylinders) {
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|
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var linkScale = props.linkScale, linkSpacing = props.linkSpacing, linkCap = props.linkCap, aromaticScale = props.aromaticScale, aromaticSpacing = props.aromaticSpacing, aromaticDashCount = props.aromaticDashCount, dashCount = props.dashCount, dashScale = props.dashScale, dashCap = props.dashCap, stubCap = props.stubCap;
|
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var builder = cylinders_builder_1.CylindersBuilder.create(cylindersCountEstimate, cylindersCountEstimate / 4, cylinders);
|
|
@@ -203,6 +220,8 @@ function createLinkCylinderImpostors(ctx, linkBuilder, props, cylinders) {
|
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var vb = (0, linear_algebra_1.Vec3)();
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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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|
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|
|
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|
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|
|
@@ -212,6 +231,9 @@ function createLinkCylinderImpostors(ctx, linkBuilder, props, cylinders) {
|
|
|
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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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|
|
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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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|
|
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|
var linkStub = stubCap && (stub ? stub(edgeIndex) : false);
|
|
@@ -274,7 +296,18 @@ function createLinkCylinderImpostors(ctx, linkBuilder, props, cylinders) {
|
|
|
274
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|
builder.add(va[0], va[1], va[2], vb[0], vb[1], vb[2], 1, linkCap, linkStub, edgeIndex);
|
|
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|
}
|
|
276
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|
}
|
|
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|
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|
|
299
|
+
var oldBoundingSphere = cylinders ? sphere3d_1.Sphere3D.clone(cylinders.boundingSphere) : undefined;
|
|
300
|
+
var c = builder.getCylinders();
|
|
301
|
+
if (count === 0)
|
|
302
|
+
return { cylinders: c };
|
|
303
|
+
// re-use boundingSphere if it has not changed much
|
|
304
|
+
linear_algebra_1.Vec3.scale(center, center, 1 / count);
|
|
305
|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
|
306
|
+
return { cylinders: c, boundingSphere: oldBoundingSphere };
|
|
307
|
+
}
|
|
308
|
+
else {
|
|
309
|
+
return { cylinders: c };
|
|
310
|
+
}
|
|
278
311
|
}
|
|
279
312
|
exports.createLinkCylinderImpostors = createLinkCylinderImpostors;
|
|
280
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|
/**
|
|
@@ -284,7 +317,7 @@ exports.createLinkCylinderImpostors = createLinkCylinderImpostors;
|
|
|
284
317
|
function createLinkLines(ctx, linkBuilder, props, lines) {
|
|
285
318
|
var linkCount = linkBuilder.linkCount, referencePosition = linkBuilder.referencePosition, position = linkBuilder.position, style = linkBuilder.style, ignore = linkBuilder.ignore;
|
|
286
319
|
if (!linkCount)
|
|
287
|
-
return lines_1.Lines.createEmpty(lines);
|
|
320
|
+
return { lines: lines_1.Lines.createEmpty(lines) };
|
|
288
321
|
var linkScale = props.linkScale, linkSpacing = props.linkSpacing, aromaticDashCount = props.aromaticDashCount, dashCount = props.dashCount;
|
|
289
322
|
var linesCountEstimate = linkCount * 2;
|
|
290
323
|
var builder = lines_builder_1.LinesBuilder.create(linesCountEstimate, linesCountEstimate / 4, lines);
|
|
@@ -292,6 +325,8 @@ function createLinkLines(ctx, linkBuilder, props, lines) {
|
|
|
292
325
|
var vb = (0, linear_algebra_1.Vec3)();
|
|
293
326
|
var vm = (0, linear_algebra_1.Vec3)();
|
|
294
327
|
var vShift = (0, linear_algebra_1.Vec3)();
|
|
328
|
+
var center = (0, linear_algebra_1.Vec3)();
|
|
329
|
+
var count = 0;
|
|
295
330
|
// automatically adjust length for evenly spaced dashed lines
|
|
296
331
|
var segmentCount = dashCount % 2 === 1 ? dashCount : dashCount + 1;
|
|
297
332
|
var lengthScale = 0.5 - (0.5 / 2 / segmentCount);
|
|
@@ -303,6 +338,9 @@ function createLinkLines(ctx, linkBuilder, props, lines) {
|
|
|
303
338
|
if (ignore && ignore(edgeIndex))
|
|
304
339
|
continue;
|
|
305
340
|
position(va, vb, edgeIndex);
|
|
341
|
+
v3add(center, center, va);
|
|
342
|
+
v3add(center, center, vb);
|
|
343
|
+
count += 2;
|
|
306
344
|
var linkStyle = style ? style(edgeIndex) : 0 /* Solid */;
|
|
307
345
|
if (linkStyle === 0 /* Solid */) {
|
|
308
346
|
v3scale(vm, v3add(vm, va, vb), 0.5);
|
|
@@ -360,7 +398,17 @@ function createLinkLines(ctx, linkBuilder, props, lines) {
|
|
|
360
398
|
builder.add(va[0], va[1], va[2], vb[0], vb[1], vb[2], edgeIndex);
|
|
361
399
|
}
|
|
362
400
|
}
|
|
363
|
-
|
|
401
|
+
var oldBoundingSphere = lines ? sphere3d_1.Sphere3D.clone(lines.boundingSphere) : undefined;
|
|
402
|
+
var l = builder.getLines();
|
|
403
|
+
if (count === 0)
|
|
404
|
+
return { lines: l };
|
|
405
|
+
// re-use boundingSphere if it has not changed much
|
|
406
|
+
linear_algebra_1.Vec3.scale(center, center, 1 / count);
|
|
407
|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
|
408
|
+
return { lines: l, boundingSphere: oldBoundingSphere };
|
|
409
|
+
}
|
|
410
|
+
else {
|
|
411
|
+
return { lines: l };
|
|
412
|
+
}
|
|
364
413
|
}
|
|
365
414
|
exports.createLinkLines = createLinkLines;
|
|
366
|
-
//# sourceMappingURL=link.js.map
|
|
@@ -25,15 +25,15 @@ function getPositionDataAndMaxRadius(structure, unit, sizeTheme, props) {
|
|
|
25
25
|
maxRadius = r;
|
|
26
26
|
radii[j] = r + probeRadius;
|
|
27
27
|
}
|
|
28
|
-
return { position:
|
|
28
|
+
return { position: tslib_1.__assign(tslib_1.__assign({}, position), { radius: radii }), boundary: boundary, maxRadius: maxRadius };
|
|
29
29
|
}
|
|
30
30
|
function computeUnitMolecularSurface(structure, unit, sizeTheme, props) {
|
|
31
31
|
var _this = this;
|
|
32
32
|
var box = unit.lookup3d.boundary.box;
|
|
33
33
|
var p = (0, common_1.ensureReasonableResolution)(box, props);
|
|
34
34
|
var _a = getPositionDataAndMaxRadius(structure, unit, sizeTheme, p), position = _a.position, boundary = _a.boundary, maxRadius = _a.maxRadius;
|
|
35
|
-
return mol_task_1.Task.create('Molecular Surface', function (ctx) { return
|
|
36
|
-
return
|
|
35
|
+
return mol_task_1.Task.create('Molecular Surface', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
36
|
+
return tslib_1.__generator(this, function (_a) {
|
|
37
37
|
switch (_a.label) {
|
|
38
38
|
case 0: return [4 /*yield*/, MolecularSurface(ctx, position, boundary, maxRadius, box, p)];
|
|
39
39
|
case 1: return [2 /*return*/, _a.sent()];
|
|
@@ -44,10 +44,9 @@ function computeUnitMolecularSurface(structure, unit, sizeTheme, props) {
|
|
|
44
44
|
exports.computeUnitMolecularSurface = computeUnitMolecularSurface;
|
|
45
45
|
//
|
|
46
46
|
function MolecularSurface(ctx, position, boundary, maxRadius, box, props) {
|
|
47
|
-
return
|
|
48
|
-
return
|
|
47
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
48
|
+
return tslib_1.__generator(this, function (_a) {
|
|
49
49
|
return [2 /*return*/, (0, molecular_surface_1.calcMolecularSurface)(ctx, position, boundary, maxRadius, box, props)];
|
|
50
50
|
});
|
|
51
51
|
});
|
|
52
52
|
}
|
|
53
|
-
//# sourceMappingURL=molecular-surface.js.map
|