molstar 3.8.2 → 3.10.0
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 +202 -202
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +109 -106
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/viewer/app.d.ts +5 -2
- package/lib/apps/viewer/app.js +11 -7
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +109 -106
- package/lib/cli/cif2bcif/converter.js +1 -1
- package/lib/commonjs/apps/viewer/app.d.ts +5 -2
- package/lib/commonjs/apps/viewer/app.js +12 -7
- package/lib/commonjs/cli/cif2bcif/converter.js +1 -1
- package/lib/commonjs/examples/alpha-orbitals/index.d.ts +1 -1
- package/lib/commonjs/examples/alpha-orbitals/index.js +4 -1
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +3 -3
- package/lib/commonjs/extensions/alpha-orbitals/density.d.ts +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/density.js +6 -2
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.d.ts +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +6 -3
- package/lib/commonjs/extensions/anvil/algorithm.js +1 -1
- package/lib/commonjs/extensions/cellpack/color/generate.js +1 -1
- package/lib/commonjs/extensions/cellpack/color/provided.js +1 -1
- package/lib/commonjs/extensions/cellpack/state.js +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/color.js +1 -1
- package/lib/commonjs/extensions/g3d/model.js +1 -1
- package/lib/commonjs/extensions/geo-export/ui.js +1 -0
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +1 -1
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +1 -1
- package/lib/commonjs/extensions/mp4-export/ui.js +1 -0
- package/lib/commonjs/extensions/pdbe/structure-quality-report/color.js +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +4 -4
- package/lib/commonjs/extensions/rcsb/validation-report/color/density-fit.js +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/color/geometry-quality.js +2 -2
- package/lib/commonjs/extensions/rcsb/validation-report/color/random-coil-index.js +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js +2 -2
- package/lib/commonjs/mol-canvas3d/canvas3d.js +4 -0
- package/lib/commonjs/mol-canvas3d/controls/trackball.js +7 -7
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +14 -14
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +5 -5
- package/lib/commonjs/mol-canvas3d/passes/draw.js +34 -5
- package/lib/commonjs/mol-canvas3d/passes/fxaa.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/marking.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +9 -0
- package/lib/commonjs/mol-canvas3d/passes/pick.d.ts +18 -5
- package/lib/commonjs/mol-canvas3d/passes/pick.js +125 -24
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/smaa.js +4 -0
- package/lib/commonjs/mol-canvas3d/passes/wboit.js +4 -0
- package/lib/commonjs/mol-data/db/column.js +5 -5
- package/lib/commonjs/mol-data/db/table.js +2 -2
- package/lib/commonjs/mol-data/util/array.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +13 -0
- package/lib/commonjs/mol-gl/compute/grid3d.d.ts +2 -2
- package/lib/commonjs/mol-gl/compute/grid3d.js +30 -8
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +6 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +6 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +6 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +10 -10
- package/lib/commonjs/mol-gl/renderer.js +77 -32
- package/lib/commonjs/mol-gl/scene.js +2 -0
- 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/cylinders.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/cylinders.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/direct-volume.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/direct-volume.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/image.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/image.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/lines.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/lines.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/points.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/points.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-gl/shader/text.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/text.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader-code.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader-code.js +41 -9
- package/lib/commonjs/mol-gl/webgl/compat.d.ts +34 -1
- package/lib/commonjs/mol-gl/webgl/compat.js +50 -2
- package/lib/commonjs/mol-gl/webgl/context.d.ts +2 -0
- package/lib/commonjs/mol-gl/webgl/context.js +3 -0
- package/lib/commonjs/mol-gl/webgl/extensions.d.ts +3 -2
- package/lib/commonjs/mol-gl/webgl/extensions.js +6 -1
- package/lib/commonjs/mol-gl/webgl/timer.d.ts +22 -0
- package/lib/commonjs/mol-gl/webgl/timer.js +169 -0
- package/lib/commonjs/mol-io/common/binary-cif/array-encoder.js +18 -18
- package/lib/commonjs/mol-io/common/binary-cif/decoder.js +16 -16
- package/lib/commonjs/mol-io/common/binary-cif/encoding.js +9 -9
- package/lib/commonjs/mol-io/reader/cif/binary/field.js +3 -3
- package/lib/commonjs/mol-io/reader/cif/data-model.js +14 -14
- package/lib/commonjs/mol-io/reader/cif/schema.js +1 -1
- package/lib/commonjs/mol-io/reader/cif/text/parser.js +23 -23
- package/lib/commonjs/mol-io/reader/common/text/column/fixed.js +1 -1
- package/lib/commonjs/mol-io/reader/common/text/column/token.js +1 -1
- package/lib/commonjs/mol-io/reader/common/text/number-parser.js +6 -6
- package/lib/commonjs/mol-io/reader/csv/parser.js +8 -8
- package/lib/commonjs/mol-io/writer/cif/encoder/binary.js +10 -10
- package/lib/commonjs/mol-io/writer/cif/encoder/text.js +7 -7
- package/lib/commonjs/mol-io/writer/cif/encoder.js +8 -8
- package/lib/commonjs/mol-io/writer/mol2/encoder.js +4 -4
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +13 -2
- package/lib/commonjs/mol-model/sequence/alignment/sequence.js +3 -3
- package/lib/commonjs/mol-model/sequence/sequence.js +9 -9
- package/lib/commonjs/mol-model/structure/export/categories/atom_site_operator_mapping.js +3 -3
- package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js +2 -2
- package/lib/commonjs/mol-model/structure/export/categories/utils.js +1 -1
- package/lib/commonjs/mol-model/structure/model/model.js +2 -2
- package/lib/commonjs/mol-model/structure/model/properties/custom/indexed.js +6 -6
- package/lib/commonjs/mol-model/structure/model/properties/utils/atomic-ranges.js +1 -1
- package/lib/commonjs/mol-model/structure/model/types.js +116 -116
- package/lib/commonjs/mol-model/structure/query/context.js +1 -1
- package/lib/commonjs/mol-model/structure/query/queries/generators.js +5 -5
- package/lib/commonjs/mol-model/structure/query/queries/internal.js +4 -4
- package/lib/commonjs/mol-model/structure/query/queries/modifiers.js +4 -4
- package/lib/commonjs/mol-model/structure/query/utils/structure-distance.d.ts +5 -54
- package/lib/commonjs/mol-model/structure/query/utils/structure-distance.js +9 -9
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.d.ts +3 -1
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.js +192 -108
- package/lib/commonjs/mol-model/structure/structure/element/loci.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/element/stats.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/properties.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/structure.js +11 -11
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +4 -4
- package/lib/commonjs/mol-model/structure/structure/unit/bonds.js +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit/resonance.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit/rings/compute.js +6 -6
- package/lib/commonjs/mol-model/structure/structure/unit/rings.js +6 -6
- package/lib/commonjs/mol-model/structure/structure/unit.js +16 -16
- package/lib/commonjs/mol-model/structure/structure/util/superposition-sifts-mapping.js +1 -1
- package/lib/commonjs/mol-model/structure/util.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/basic/atomic.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/basic/parser.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/basic/properties.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/sort.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/util.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/cif-core.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/common/entity.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/cube.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/gro.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/mol.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/mol2.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/prmtop.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/chem_comp.js +3 -3
- package/lib/commonjs/mol-model-formats/structure/property/bonds/index-pair.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/struct_conn.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/property/secondary-structure.js +8 -8
- package/lib/commonjs/mol-model-formats/structure/psf.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/top.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/xyz.js +1 -1
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley/radii.js +2 -2
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley.js +3 -3
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area.js +2 -2
- package/lib/commonjs/mol-model-props/computed/chemistry/functional-group.js +31 -31
- package/lib/commonjs/mol-model-props/computed/chemistry/geometry.js +22 -22
- package/lib/commonjs/mol-model-props/computed/chemistry/valence-model.js +32 -32
- package/lib/commonjs/mol-model-props/computed/interactions/charged.js +39 -39
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +34 -34
- package/lib/commonjs/mol-model-props/computed/interactions/contacts-builder.js +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/contacts.js +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/halogen-bonds.js +12 -12
- package/lib/commonjs/mol-model-props/computed/interactions/hydrogen-bonds.js +32 -32
- package/lib/commonjs/mol-model-props/computed/interactions/hydrophobic.js +9 -9
- package/lib/commonjs/mol-model-props/computed/interactions/metal.js +26 -26
- package/lib/commonjs/mol-model-props/computed/interactions/refine.js +20 -20
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +2 -2
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/bends.js +1 -1
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/bridges.js +12 -12
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/helices.js +6 -6
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/ladders.js +3 -3
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/sheets.js +11 -11
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/turns.js +3 -3
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp.js +30 -30
- package/lib/commonjs/mol-model-props/computed/themes/accessible-surface-area.js +1 -1
- package/lib/commonjs/mol-model-props/computed/themes/interaction-type.js +10 -10
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/color.js +1 -1
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/format.js +3 -3
- package/lib/commonjs/mol-model-props/sequence/sifts-mapping.js +1 -1
- package/lib/commonjs/mol-model-props/sequence/themes/sifts-mapping.js +1 -1
- package/lib/commonjs/mol-plugin/animation-loop.d.ts +2 -1
- package/lib/commonjs/mol-plugin/animation-loop.js +18 -5
- package/lib/commonjs/mol-plugin/behavior/dynamic/camera.js +12 -12
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.js +7 -7
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/config.d.ts +3 -0
- package/lib/commonjs/mol-plugin/config.js +3 -1
- package/lib/commonjs/mol-plugin/context.d.ts +2 -2
- package/lib/commonjs/mol-plugin/context.js +3 -0
- package/lib/commonjs/mol-plugin/state.d.ts +1 -14
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +12 -11
- package/lib/commonjs/mol-plugin-state/formats/volume.js +20 -13
- package/lib/commonjs/mol-plugin-state/helpers/structure-selection-query.js +5 -5
- package/lib/commonjs/mol-plugin-state/transforms/representation.js +2 -2
- package/lib/commonjs/mol-plugin-ui/controls/parameters.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/controls.js +1 -1
- package/lib/commonjs/mol-plugin-ui/sequence/polymer.js +1 -1
- package/lib/commonjs/mol-plugin-ui/sequence/sequence.js +1 -1
- package/lib/commonjs/mol-plugin-ui/state/snapshots.js +1 -0
- package/lib/commonjs/mol-plugin-ui/structure/focus.js +1 -1
- package/lib/commonjs/mol-plugin-ui/viewport/screenshot.js +1 -0
- package/lib/commonjs/mol-plugin-ui/viewport.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/representation.js +2 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.js +2 -1
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/units-visual.js +2 -1
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.js +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.js +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.js +12 -15
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.js +12 -15
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.js +16 -16
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.js +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.js +9 -0
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.js +4 -4
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.js +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.js +2 -2
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +2 -2
- package/lib/commonjs/mol-repr/structure/visual/util/common.js +3 -3
- package/lib/commonjs/mol-repr/structure/visual/util/link.js +30 -30
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/backbone.js +6 -6
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/gap-iterator.js +3 -3
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/trace-iterator.js +20 -20
- package/lib/commonjs/mol-repr/structure/visual/util/polymer.js +6 -6
- package/lib/commonjs/mol-repr/volume/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/representation.js +2 -1
- package/lib/commonjs/mol-script/language/builder.d.ts +1 -0
- package/lib/commonjs/mol-script/language/symbol-table/core.d.ts +2 -2
- package/lib/commonjs/mol-script/runtime/query/table.js +13 -13
- package/lib/commonjs/mol-state/object.d.ts +3 -3
- package/lib/commonjs/mol-task/util/user-timing.js +1 -1
- package/lib/commonjs/mol-theme/clipping.js +19 -19
- package/lib/commonjs/mol-theme/color/atom-id.js +1 -1
- package/lib/commonjs/mol-theme/color/carbohydrate-symbol.js +1 -1
- package/lib/commonjs/mol-theme/color/chain-id.js +4 -4
- package/lib/commonjs/mol-theme/color/element-index.js +1 -1
- package/lib/commonjs/mol-theme/color/element-symbol.js +1 -1
- package/lib/commonjs/mol-theme/color/entity-id.js +4 -4
- package/lib/commonjs/mol-theme/color/entity-source.js +5 -4
- package/lib/commonjs/mol-theme/color/hydrophobicity.js +1 -1
- package/lib/commonjs/mol-theme/color/illustrative.js +1 -1
- package/lib/commonjs/mol-theme/color/model-index.js +1 -1
- package/lib/commonjs/mol-theme/color/molecule-type.js +8 -8
- package/lib/commonjs/mol-theme/color/occupancy.js +1 -1
- package/lib/commonjs/mol-theme/color/operator-hkl.js +1 -1
- package/lib/commonjs/mol-theme/color/operator-name.js +1 -1
- package/lib/commonjs/mol-theme/color/partial-charge.js +1 -1
- package/lib/commonjs/mol-theme/color/polymer-id.js +4 -4
- package/lib/commonjs/mol-theme/color/polymer-index.js +1 -1
- package/lib/commonjs/mol-theme/color/residue-name.js +1 -1
- package/lib/commonjs/mol-theme/color/secondary-structure.js +12 -12
- package/lib/commonjs/mol-theme/color/sequence-id.js +7 -7
- package/lib/commonjs/mol-theme/color/shape-group.js +1 -1
- package/lib/commonjs/mol-theme/color/uncertainty.js +1 -1
- package/lib/commonjs/mol-theme/color/uniform.js +1 -1
- package/lib/commonjs/mol-theme/color/unit-index.js +1 -1
- package/lib/commonjs/mol-theme/color/volume-value.js +1 -1
- package/lib/commonjs/mol-theme/label.js +3 -3
- package/lib/commonjs/mol-util/binding.js +4 -4
- package/lib/commonjs/mol-util/debug.d.ts +6 -1
- package/lib/commonjs/mol-util/debug.js +11 -1
- package/lib/commonjs/mol-util/input/input-observer.js +20 -20
- package/lib/commonjs/mol-util/string-builder.js +1 -1
- package/lib/commonjs/servers/model/preprocess/converter.js +1 -1
- package/lib/commonjs/servers/model/server/query.js +1 -1
- package/lib/commonjs/servers/model/utils/fetch-retry.js +3 -2
- package/lib/commonjs/servers/volume/server/algebra/coordinate.js +6 -6
- package/lib/commonjs/servers/volume/server/query/encode.js +1 -1
- package/lib/examples/alpha-orbitals/index.d.ts +1 -1
- package/lib/examples/alpha-orbitals/index.html +72 -61
- package/lib/examples/alpha-orbitals/index.js +4 -1
- package/lib/examples/basic-wrapper/custom-theme.js +1 -1
- package/lib/examples/basic-wrapper/index.html +137 -137
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/proteopedia-wrapper/coloring.js +3 -3
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/extensions/alpha-orbitals/density.d.ts +1 -1
- package/lib/extensions/alpha-orbitals/density.js +6 -2
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- package/lib/mol-theme/color/chain-id.js +4 -4
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- package/lib/mol-theme/color/element-symbol.js +1 -1
- package/lib/mol-theme/color/entity-id.js +4 -4
- package/lib/mol-theme/color/entity-source.js +5 -4
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- package/lib/mol-theme/color/illustrative.js +1 -1
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- package/lib/mol-theme/color/molecule-type.js +8 -8
- package/lib/mol-theme/color/occupancy.js +1 -1
- package/lib/mol-theme/color/operator-hkl.js +1 -1
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- package/lib/mol-theme/color/polymer-id.js +4 -4
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- package/lib/mol-theme/color/residue-name.js +1 -1
- package/lib/mol-theme/color/secondary-structure.js +12 -12
- package/lib/mol-theme/color/sequence-id.js +7 -7
- package/lib/mol-theme/color/shape-group.js +1 -1
- package/lib/mol-theme/color/uncertainty.js +1 -1
- package/lib/mol-theme/color/uniform.js +1 -1
- package/lib/mol-theme/color/unit-index.js +1 -1
- package/lib/mol-theme/color/volume-value.js +1 -1
- package/lib/mol-theme/label.js +3 -3
- package/lib/mol-util/binding.js +4 -4
- package/lib/mol-util/debug.d.ts +6 -1
- package/lib/mol-util/debug.js +9 -1
- package/lib/mol-util/input/input-observer.js +20 -20
- package/lib/mol-util/string-builder.js +1 -1
- package/lib/servers/model/preprocess/converter.js +1 -1
- package/lib/servers/model/server/query.js +1 -1
- package/lib/servers/model/utils/fetch-retry.js +3 -2
- package/lib/servers/volume/server/algebra/coordinate.js +6 -6
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valueKind: function (row) { return 0 /* Column.ValueKind.Present */; },
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return isInt(str, start, end) ? 2 /* NumberType.Scientific */ : 3 /* NumberType.NaN */;
|
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}
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/** The whole range must match, otherwise returns NaN */
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|
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@@ -115,7 +115,7 @@ export function getNumberType(str) {
|
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}
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// string is . or -.
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if (str.charCodeAt(start) === 46 && end - start === 1) {
|
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-
return 3 /* NaN */;
|
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+
return 3 /* NumberType.NaN */;
|
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}
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while (start < end) {
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var c = str.charCodeAt(start) - 48;
|
|
@@ -135,14 +135,14 @@ export function getNumberType(str) {
|
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else {
|
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return 3 /* NaN */;
|
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return 3 /* NumberType.NaN */;
|
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return hasDigit ? 1 /* Float */ : 0 /* Int */;
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+
return hasDigit ? 1 /* NumberType.Float */ : 0 /* NumberType.Int */;
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else if (c === 53 || c === 21) { // 'e'/'E'
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if (start === 0 || start === 1 && str.charCodeAt(0) === 45) {
|
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return 3 /* NaN */; // string starts with e/E or -e/-E
|
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return 3 /* NumberType.NaN */; // string starts with e/E or -e/-E
|
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@@ -150,5 +150,5 @@ export function getNumberType(str) {
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return start === end ? 0 /* Int */ : 3 /* NaN */;
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return start === end ? 0 /* NumberType.Int */ : 3 /* NumberType.NaN */;
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@@ -15,7 +15,7 @@ function State(data, runtimeCtx, opts) {
|
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15
|
return {
|
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16
|
data: data,
|
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tokenizer: tokenizer,
|
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tokenType: 2 /* End */,
|
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+
tokenType: 2 /* CsvTokenType.End */,
|
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|
runtimeCtx: runtimeCtx,
|
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20
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tokens: [],
|
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21
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fieldCount: 0,
|
|
@@ -134,7 +134,7 @@ function moveNextInternal(state) {
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skipWhitespace(tokenizer);
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if (tokenizer.position >= tokenizer.length) {
|
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|
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+
state.tokenType = 2 /* CsvTokenType.End */;
|
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|
return false;
|
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|
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|
|
@@ -142,14 +142,14 @@ function moveNextInternal(state) {
|
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|
var c = state.data.charCodeAt(tokenizer.position);
|
|
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143
|
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|
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|
|
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|
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state.tokenType = 1 /* Comment */;
|
|
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|
+
state.tokenType = 1 /* CsvTokenType.Comment */;
|
|
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|
skipLine(tokenizer);
|
|
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|
break;
|
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148
|
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|
|
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|
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state.tokenType = 0 /* Value */;
|
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|
+
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|
|
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|
return eatQuoted(tokenizer, state.quoteCharCode, state.delimiterCharCode);
|
|
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|
default:
|
|
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|
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|
|
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|
+
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|
|
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153
|
return eatValue(tokenizer, state.delimiterCharCode);
|
|
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154
|
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|
|
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155
|
}
|
|
@@ -159,18 +159,18 @@ function moveNextInternal(state) {
|
|
|
159
159
|
*/
|
|
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160
|
function moveNext(state) {
|
|
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161
|
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|
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|
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while (state.tokenType === 1 /* Comment */) {
|
|
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|
+
while (state.tokenType === 1 /* CsvTokenType.Comment */) {
|
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|
newRecord = moveNextInternal(state);
|
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|
}
|
|
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165
|
return newRecord;
|
|
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166
|
}
|
|
167
167
|
function readRecordsChunk(chunkSize, state) {
|
|
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|
-
if (state.tokenType === 2 /* End */)
|
|
168
|
+
if (state.tokenType === 2 /* CsvTokenType.End */)
|
|
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169
|
return 0;
|
|
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170
|
var counter = 0;
|
|
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171
|
var newRecord;
|
|
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172
|
var tokens = state.tokens, tokenizer = state.tokenizer;
|
|
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|
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while (state.tokenType === 0 /* Value */ && counter < chunkSize) {
|
|
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|
+
while (state.tokenType === 0 /* CsvTokenType.Value */ && counter < chunkSize) {
|
|
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174
|
TokenBuilder.add(tokens[state.fieldCount % state.columnCount], tokenizer.tokenStart, tokenizer.tokenEnd);
|
|
175
175
|
++state.fieldCount;
|
|
176
176
|
newRecord = moveNext(state);
|
|
@@ -91,14 +91,14 @@ function getArrayCtor(field, format) {
|
|
|
91
91
|
return format.typedArray;
|
|
92
92
|
if (field.defaultFormat && field.defaultFormat.typedArray)
|
|
93
93
|
return field.defaultFormat.typedArray;
|
|
94
|
-
if (field.type === 0 /* Str */)
|
|
94
|
+
if (field.type === 0 /* Field.Type.Str */)
|
|
95
95
|
return Array;
|
|
96
|
-
if (field.type === 1 /* Int */)
|
|
96
|
+
if (field.type === 1 /* Field.Type.Int */)
|
|
97
97
|
return Int32Array;
|
|
98
98
|
return Float64Array;
|
|
99
99
|
}
|
|
100
100
|
function getDefaultEncoder(type) {
|
|
101
|
-
if (type === 0 /* Str */)
|
|
101
|
+
if (type === 0 /* Field.Type.Str */)
|
|
102
102
|
return ArrayEncoder.by(E.stringArray);
|
|
103
103
|
return ArrayEncoder.by(E.byteArray);
|
|
104
104
|
}
|
|
@@ -117,9 +117,9 @@ function tryGetEncoder(categoryName, field, format, provider) {
|
|
|
117
117
|
}
|
|
118
118
|
}
|
|
119
119
|
function classify(type, data) {
|
|
120
|
-
if (type === 0 /* Str */)
|
|
120
|
+
if (type === 0 /* Field.Type.Str */)
|
|
121
121
|
return ArrayEncoder.by(E.stringArray);
|
|
122
|
-
if (type === 1 /* Int */)
|
|
122
|
+
if (type === 1 /* Field.Type.Int */)
|
|
123
123
|
return classifyIntArray(data);
|
|
124
124
|
return classifyFloatArray(data);
|
|
125
125
|
}
|
|
@@ -150,7 +150,7 @@ function encodeField(categoryName, field, data, totalCount, format, encoderProvi
|
|
|
150
150
|
};
|
|
151
151
|
}
|
|
152
152
|
function getFieldData(field, arrayCtor, totalCount, data) {
|
|
153
|
-
var isStr = field.type === 0 /* Str */;
|
|
153
|
+
var isStr = field.type === 0 /* Field.Type.Str */;
|
|
154
154
|
var array = new arrayCtor(totalCount);
|
|
155
155
|
var mask = new Uint8Array(totalCount);
|
|
156
156
|
var valueKind = field.valueKind;
|
|
@@ -162,8 +162,8 @@ function getFieldData(field, arrayCtor, totalCount, data) {
|
|
|
162
162
|
var keys = data[_d].keys();
|
|
163
163
|
while (keys.hasNext) {
|
|
164
164
|
var key = keys.move();
|
|
165
|
-
var p = valueKind ? valueKind(key, d) : 0 /* Present */;
|
|
166
|
-
if (p !== 0 /* Present */) {
|
|
165
|
+
var p = valueKind ? valueKind(key, d) : 0 /* Column.ValueKind.Present */;
|
|
166
|
+
if (p !== 0 /* Column.ValueKind.Present */) {
|
|
167
167
|
mask[offset] = p;
|
|
168
168
|
if (isStr)
|
|
169
169
|
array[offset] = '';
|
|
@@ -172,11 +172,11 @@ function getFieldData(field, arrayCtor, totalCount, data) {
|
|
|
172
172
|
else {
|
|
173
173
|
var value = getter(key, d, offset);
|
|
174
174
|
if (typeof value === 'string' && !value) {
|
|
175
|
-
mask[offset] = 1 /* NotPresent */;
|
|
175
|
+
mask[offset] = 1 /* Column.ValueKind.NotPresent */;
|
|
176
176
|
allPresent = false;
|
|
177
177
|
}
|
|
178
178
|
else {
|
|
179
|
-
mask[offset] = 0 /* Present */;
|
|
179
|
+
mask[offset] = 0 /* Column.ValueKind.Present */;
|
|
180
180
|
}
|
|
181
181
|
array[offset] = value;
|
|
182
182
|
}
|
|
@@ -70,9 +70,9 @@ var TextEncoder = /** @class */ (function () {
|
|
|
70
70
|
export { TextEncoder };
|
|
71
71
|
function writeValue(builder, data, key, f, floatPrecision, index) {
|
|
72
72
|
var kind = f.valueKind;
|
|
73
|
-
var p = kind ? kind(key, data) : 0 /* Present */;
|
|
74
|
-
if (p !== 0 /* Present */) {
|
|
75
|
-
if (p === 1 /* NotPresent */)
|
|
73
|
+
var p = kind ? kind(key, data) : 0 /* Column.ValueKind.Present */;
|
|
74
|
+
if (p !== 0 /* Column.ValueKind.Present */) {
|
|
75
|
+
if (p === 1 /* Column.ValueKind.NotPresent */)
|
|
76
76
|
writeNotPresent(builder);
|
|
77
77
|
else
|
|
78
78
|
writeUnknown(builder);
|
|
@@ -80,7 +80,7 @@ function writeValue(builder, data, key, f, floatPrecision, index) {
|
|
|
80
80
|
else {
|
|
81
81
|
var val = f.value(key, data, index);
|
|
82
82
|
var t = f.type;
|
|
83
|
-
if (t === 0 /* Str */) {
|
|
83
|
+
if (t === 0 /* Field.Type.Str */) {
|
|
84
84
|
if (isMultiline(val)) {
|
|
85
85
|
writeMultiline(builder, val);
|
|
86
86
|
return true;
|
|
@@ -89,7 +89,7 @@ function writeValue(builder, data, key, f, floatPrecision, index) {
|
|
|
89
89
|
return writeChecked(builder, val);
|
|
90
90
|
}
|
|
91
91
|
}
|
|
92
|
-
else if (t === 1 /* Int */) {
|
|
92
|
+
else if (t === 1 /* Field.Type.Int */) {
|
|
93
93
|
writeInteger(builder, val);
|
|
94
94
|
}
|
|
95
95
|
else {
|
|
@@ -104,9 +104,9 @@ function getFloatPrecisions(categoryName, fields, formatter) {
|
|
|
104
104
|
var f = fields_1[_a];
|
|
105
105
|
var format = formatter.getFormat(categoryName, f.name);
|
|
106
106
|
if (format && typeof format.digitCount !== 'undefined')
|
|
107
|
-
ret[ret.length] = f.type === 2 /* Float */ ? Math.pow(10, Math.max(0, Math.min(format.digitCount, 15))) : 0;
|
|
107
|
+
ret[ret.length] = f.type === 2 /* Field.Type.Float */ ? Math.pow(10, Math.max(0, Math.min(format.digitCount, 15))) : 0;
|
|
108
108
|
else
|
|
109
|
-
ret[ret.length] = f.type === 2 /* Float */ ? Math.pow(10, getFieldDigitCount(f)) : 0;
|
|
109
|
+
ret[ret.length] = f.type === 2 /* Field.Type.Float */ ? Math.pow(10, getFieldDigitCount(f)) : 0;
|
|
110
110
|
}
|
|
111
111
|
return ret;
|
|
112
112
|
}
|
|
@@ -11,13 +11,13 @@ import { assertUnreachable } from '../../../mol-util/type-helpers';
|
|
|
11
11
|
export var Field;
|
|
12
12
|
(function (Field) {
|
|
13
13
|
function str(name, value, params) {
|
|
14
|
-
return { name: name, type: 0 /* Str */, value: value, valueKind: params && params.valueKind, defaultFormat: params && params.encoder ? { encoder: params.encoder } : void 0, shouldInclude: params && params.shouldInclude };
|
|
14
|
+
return { name: name, type: 0 /* Type.Str */, value: value, valueKind: params && params.valueKind, defaultFormat: params && params.encoder ? { encoder: params.encoder } : void 0, shouldInclude: params && params.shouldInclude };
|
|
15
15
|
}
|
|
16
16
|
Field.str = str;
|
|
17
17
|
function int(name, value, params) {
|
|
18
18
|
return {
|
|
19
19
|
name: name,
|
|
20
|
-
type: 1 /* Int */,
|
|
20
|
+
type: 1 /* Type.Int */,
|
|
21
21
|
value: value,
|
|
22
22
|
valueKind: params && params.valueKind,
|
|
23
23
|
defaultFormat: params ? { encoder: params.encoder, typedArray: params.typedArray } : void 0,
|
|
@@ -28,7 +28,7 @@ export var Field;
|
|
|
28
28
|
function float(name, value, params) {
|
|
29
29
|
return {
|
|
30
30
|
name: name,
|
|
31
|
-
type: 2 /* Float */,
|
|
31
|
+
type: 2 /* Type.Float */,
|
|
32
32
|
value: value,
|
|
33
33
|
valueKind: params && params.valueKind,
|
|
34
34
|
defaultFormat: params ? { encoder: params.encoder, typedArray: params.typedArray, digitCount: typeof params.digitCount !== 'undefined' ? params.digitCount : void 0 } : void 0,
|
|
@@ -205,7 +205,7 @@ function columnValueKind(k) {
|
|
|
205
205
|
}
|
|
206
206
|
function getTensorDefinitions(field, space) {
|
|
207
207
|
var fieldDefinitions = [];
|
|
208
|
-
var type = 2 /* Float */;
|
|
208
|
+
var type = 2 /* Field.Type.Float */;
|
|
209
209
|
var valueKind = columnValueKind(field);
|
|
210
210
|
if (space.rank === 1) {
|
|
211
211
|
var rows = space.dimensions[0];
|
|
@@ -245,16 +245,16 @@ function cifFieldsFromTableSchema(schema) {
|
|
|
245
245
|
var k = _a[_i];
|
|
246
246
|
var t = schema[k];
|
|
247
247
|
if (t.valueType === 'int') {
|
|
248
|
-
fields.push({ name: k, type: 1 /* Int */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
248
|
+
fields.push({ name: k, type: 1 /* Field.Type.Int */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
249
249
|
}
|
|
250
250
|
else if (t.valueType === 'float') {
|
|
251
|
-
fields.push({ name: k, type: 2 /* Float */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
251
|
+
fields.push({ name: k, type: 2 /* Field.Type.Float */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
252
252
|
}
|
|
253
253
|
else if (t.valueType === 'str') {
|
|
254
|
-
fields.push({ name: k, type: 0 /* Str */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
254
|
+
fields.push({ name: k, type: 0 /* Field.Type.Str */, value: columnValue(k), valueKind: columnValueKind(k) });
|
|
255
255
|
}
|
|
256
256
|
else if (t.valueType === 'list') {
|
|
257
|
-
fields.push({ name: k, type: 0 /* Str */, value: columnListValue(k), valueKind: columnValueKind(k) });
|
|
257
|
+
fields.push({ name: k, type: 0 /* Field.Type.Str */, value: columnListValue(k), valueKind: columnValueKind(k) });
|
|
258
258
|
}
|
|
259
259
|
else if (t.valueType === 'tensor') {
|
|
260
260
|
fields.push.apply(fields, getTensorDefinitions(k, t.space));
|
|
@@ -55,7 +55,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
55
55
|
var i2 = atom2.index;
|
|
56
56
|
if (i1 < i2) {
|
|
57
57
|
var order = bond.order, flags = bond.flags;
|
|
58
|
-
var ar = BondType.is(16 /* Aromatic */, flags);
|
|
58
|
+
var ar = BondType.is(16 /* BondType.Flag.Aromatic */, flags);
|
|
59
59
|
StringBuilder.writeSafe(b, "".concat(++bondCount, " ").concat(i1 + 1, " ").concat(i2 + 1, " ").concat(ar ? 'ar' : order));
|
|
60
60
|
StringBuilder.newline(b);
|
|
61
61
|
}
|
|
@@ -134,7 +134,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
134
134
|
return 'C.3'; // 1.6.1, 3rga/ligand?encoding=mol2&auth_seq_id=307 (MOH)
|
|
135
135
|
if (numBonds === 3 && this.isCat(bonds, bondMap))
|
|
136
136
|
return 'C.cat'; // 1.6.2, 1acj/ligand?encoding=mol2&auth_seq_id=44 (ARG), 5vjb/ligand?encoding=mol2&auth_seq_id=101 (GAI)
|
|
137
|
-
if (numBonds >= 2 && this.count(bonds, this, function (_k, v) { return BondType.is(16 /* Aromatic */, v.flags); }) >= 2)
|
|
137
|
+
if (numBonds >= 2 && this.count(bonds, this, function (_k, v) { return BondType.is(16 /* BondType.Flag.Aromatic */, v.flags); }) >= 2)
|
|
138
138
|
return 'C.ar'; // 1.6.3, 1acj/ligand?encoding=mol2&auth_seq_id=30 (PHE), 1acj/ligand?encoding=mol2&auth_seq_id=63 (TYR), 1acj/ligand?encoding=mol2&auth_seq_id=84 (TRP), 1acj/ligand?encoding=mol2&auth_seq_id=999 (THA)
|
|
139
139
|
if ((numBonds === 1 || numBonds === 2) && this.count(bonds, this, function (_k, v) { return v.order === 3; }))
|
|
140
140
|
return 'C.1'; // 1.6.4, 3i04/ligand?encoding=mol2&auth_asym_id=C&auth_seq_id=900 (CYN)
|
|
@@ -157,7 +157,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
157
157
|
if (type_symbol1 === 'N') { // 1.8
|
|
158
158
|
if (numNonmets === 4 && this.count(nonmets, this, function (_k, v) { return v.order === 1; }) === 4)
|
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159
|
return 'N.4'; // 1.8.1, 4ikf/ligand?encoding=mol2&auth_seq_id=403 (NH4)
|
|
160
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if (numBonds >= 2 && this.count(bonds, this, function (_k, v) { return BondType.is(16 /* Aromatic */, v.flags); }) >= 2)
|
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160
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if (numBonds >= 2 && this.count(bonds, this, function (_k, v) { return BondType.is(16 /* BondType.Flag.Aromatic */, v.flags); }) >= 2)
|
|
161
161
|
return 'N.ar'; // 1.8.2, 1acj/ligand?encoding=mol2&auth_seq_id=84 (TRP), 1acj/ligand?encoding=mol2&auth_seq_id=999 (THA)
|
|
162
162
|
if (numNonmets === 1 && this.count(nonmets, this, function (_k, v) { return v.order === 3; }))
|
|
163
163
|
return 'N.1'; // 1.8.3, 3i04/ligand?encoding=mol2&auth_asym_id=C&auth_seq_id=900 (CYN)
|
|
@@ -198,7 +198,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
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198
198
|
while (!result.done) {
|
|
199
199
|
var label_atom_id = result.value;
|
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200
200
|
var adjacentBonds = bondMap.map.get(label_atom_id);
|
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201
|
-
if (this.count(adjacentBonds, this, function (_k, v) { return v.order > 1 || BondType.is(16 /* Aromatic */, v.flags); })) {
|
|
201
|
+
if (this.count(adjacentBonds, this, function (_k, v) { return v.order > 1 || BondType.is(16 /* BondType.Flag.Aromatic */, v.flags); })) {
|
|
202
202
|
// TODO check accurately for 2nd criterion with coordinates
|
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203
203
|
return true;
|
|
204
204
|
}
|
|
@@ -16,6 +16,7 @@ import { createComputeRenderItem } from '../../../mol-gl/webgl/render-item';
|
|
|
16
16
|
import { ValueSpec, AttributeSpec, UniformSpec, TextureSpec, DefineSpec } from '../../../mol-gl/renderable/schema';
|
|
17
17
|
import { gaussianDensity_vert } from '../../../mol-gl/shader/gaussian-density.vert';
|
|
18
18
|
import { gaussianDensity_frag } from '../../../mol-gl/shader/gaussian-density.frag';
|
|
19
|
+
import { isTimingMode } from '../../../mol-util/debug';
|
|
19
20
|
var GaussianDensitySchema = {
|
|
20
21
|
drawCount: ValueSpec('number'),
|
|
21
22
|
instanceCount: ValueSpec('number'),
|
|
@@ -68,10 +69,20 @@ export function GaussianDensityTexture(webgl, position, box, radius, props, oldT
|
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|
68
69
|
GaussianDensityTexture2d(webgl, position, box, radius, false, props, oldTexture);
|
|
69
70
|
}
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|
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71
|
export function GaussianDensityTexture2d(webgl, position, box, radius, powerOfTwo, props, oldTexture) {
|
|
71
|
-
|
|
72
|
+
if (isTimingMode)
|
|
73
|
+
webgl.timer.mark('GaussianDensityTexture2d');
|
|
74
|
+
var data = calcGaussianDensityTexture2d(webgl, position, box, radius, powerOfTwo, props, oldTexture);
|
|
75
|
+
if (isTimingMode)
|
|
76
|
+
webgl.timer.markEnd('GaussianDensityTexture2d');
|
|
77
|
+
return finalizeGaussianDensityTexture(data);
|
|
72
78
|
}
|
|
73
79
|
export function GaussianDensityTexture3d(webgl, position, box, radius, props, oldTexture) {
|
|
74
|
-
|
|
80
|
+
if (isTimingMode)
|
|
81
|
+
webgl.timer.mark('GaussianDensityTexture3d');
|
|
82
|
+
var data = calcGaussianDensityTexture3d(webgl, position, box, radius, props, oldTexture);
|
|
83
|
+
if (isTimingMode)
|
|
84
|
+
webgl.timer.markEnd('GaussianDensityTexture3d');
|
|
85
|
+
return finalizeGaussianDensityTexture(data);
|
|
75
86
|
}
|
|
76
87
|
function finalizeGaussianDensityTexture(_a) {
|
|
77
88
|
var texture = _a.texture, scale = _a.scale, bbox = _a.bbox, gridDim = _a.gridDim, gridTexDim = _a.gridTexDim, gridTexScale = _a.gridTexScale, radiusFactor = _a.radiusFactor, resolution = _a.resolution, maxRadius = _a.maxRadius;
|
|
@@ -80,11 +80,11 @@ var AlignSequences;
|
|
|
80
80
|
})(AlignSequences || (AlignSequences = {}));
|
|
81
81
|
function entityKey(unit) {
|
|
82
82
|
switch (unit.kind) {
|
|
83
|
-
case 0 /* Atomic */:
|
|
83
|
+
case 0 /* Unit.Kind.Atomic */:
|
|
84
84
|
return unit.model.atomicHierarchy.index.getEntityFromChain(unit.chainIndex[unit.elements[0]]);
|
|
85
|
-
case 1 /* Spheres */:
|
|
85
|
+
case 1 /* Unit.Kind.Spheres */:
|
|
86
86
|
return unit.model.coarseHierarchy.spheres.entityKey[unit.elements[0]];
|
|
87
|
-
case 2 /* Gaussians */:
|
|
87
|
+
case 2 /* Unit.Kind.Gaussians */:
|
|
88
88
|
return unit.model.coarseHierarchy.gaussians.entityKey[unit.elements[0]];
|
|
89
89
|
}
|
|
90
90
|
}
|
|
@@ -18,27 +18,27 @@ var Sequence;
|
|
|
18
18
|
for (var i = 0, _i = Math.min(names.rowCount, 10); i < _i; i++) {
|
|
19
19
|
var name_1 = names.value(i) || '';
|
|
20
20
|
if (getProteinOneLetterCode(name_1) !== 'X')
|
|
21
|
-
return "protein" /* Protein */;
|
|
21
|
+
return "protein" /* Kind.Protein */;
|
|
22
22
|
if (getRnaOneLetterCode(name_1) !== 'X')
|
|
23
|
-
return "RNA" /* RNA */;
|
|
23
|
+
return "RNA" /* Kind.RNA */;
|
|
24
24
|
if (getDnaOneLetterCode(name_1) !== 'X')
|
|
25
|
-
return "DNA" /* DNA */;
|
|
25
|
+
return "DNA" /* Kind.DNA */;
|
|
26
26
|
}
|
|
27
|
-
return "generic" /* Generic */;
|
|
27
|
+
return "generic" /* Kind.Generic */;
|
|
28
28
|
}
|
|
29
29
|
function codeProvider(kind, map) {
|
|
30
30
|
var code;
|
|
31
31
|
switch (kind) {
|
|
32
|
-
case "protein" /* Protein */:
|
|
32
|
+
case "protein" /* Kind.Protein */:
|
|
33
33
|
code = getProteinOneLetterCode;
|
|
34
34
|
break;
|
|
35
|
-
case "DNA" /* DNA */:
|
|
35
|
+
case "DNA" /* Kind.DNA */:
|
|
36
36
|
code = getDnaOneLetterCode;
|
|
37
37
|
break;
|
|
38
|
-
case "RNA" /* RNA */:
|
|
38
|
+
case "RNA" /* Kind.RNA */:
|
|
39
39
|
code = getRnaOneLetterCode;
|
|
40
40
|
break;
|
|
41
|
-
case "generic" /* Generic */:
|
|
41
|
+
case "generic" /* Kind.Generic */:
|
|
42
42
|
code = function () { return 'X'; };
|
|
43
43
|
break;
|
|
44
44
|
default: assertUnreachable(kind);
|
|
@@ -119,7 +119,7 @@ var Sequence;
|
|
|
119
119
|
return ResidueNamesImpl;
|
|
120
120
|
}());
|
|
121
121
|
function ofSequenceRanges(seqIdBegin, seqIdEnd) {
|
|
122
|
-
var kind = "generic" /* Generic */;
|
|
122
|
+
var kind = "generic" /* Kind.Generic */;
|
|
123
123
|
return new SequenceRangesImpl(kind, seqIdBegin, seqIdEnd);
|
|
124
124
|
}
|
|
125
125
|
Sequence.ofSequenceRanges = ofSequenceRanges;
|
|
@@ -30,8 +30,8 @@ export var AtomSiteOperatorMappingSchema = {
|
|
|
30
30
|
ncs_id: Column.Schema.Int(),
|
|
31
31
|
}
|
|
32
32
|
};
|
|
33
|
-
var asmValueKind = function (i, xs) { return typeof xs[i].operator.assembly === 'undefined' ? 1 /* NotPresent */ : 0 /* Present */; };
|
|
34
|
-
var symmetryValueKind = function (i, xs) { return xs[i].operator.spgrOp === -1 ? 1 /* NotPresent */ : 0 /* Present */; };
|
|
33
|
+
var asmValueKind = function (i, xs) { return typeof xs[i].operator.assembly === 'undefined' ? 1 /* Column.ValueKind.NotPresent */ : 0 /* Column.ValueKind.Present */; };
|
|
34
|
+
var symmetryValueKind = function (i, xs) { return xs[i].operator.spgrOp === -1 ? 1 /* Column.ValueKind.NotPresent */ : 0 /* Column.ValueKind.Present */; };
|
|
35
35
|
var Fields = CifWriter.fields()
|
|
36
36
|
.str('label_asym_id', function (i, xs) { return xs[i].label_asym_id; })
|
|
37
37
|
.str('auth_asym_id', function (i, xs) { return xs[i].auth_asym_id; })
|
|
@@ -62,7 +62,7 @@ function getEntries(ctx) {
|
|
|
62
62
|
for (var _b = 0, _c = s.units; _b < _c.length; _b++) {
|
|
63
63
|
var unit = _c[_b];
|
|
64
64
|
var operator = unit.conformation.operator;
|
|
65
|
-
if (!operator.suffix || unit.kind !== 0 /* Atomic */)
|
|
65
|
+
if (!operator.suffix || unit.kind !== 0 /* Unit.Kind.Atomic */)
|
|
66
66
|
continue;
|
|
67
67
|
l.unit = unit;
|
|
68
68
|
var elements = unit.elements;
|
|
@@ -41,7 +41,7 @@ var struct_conf_fields = function () { return __spreadArray(__spreadArray(__spre
|
|
|
41
41
|
], residueIdFields(function (i, e) { return e[i].start; }, { prefix: 'beg' }), true), residueIdFields(function (i, e) { return e[i].end; }, { prefix: 'end' }), true), [
|
|
42
42
|
CifField.str('pdbx_PDB_helix_class', function (i, data) { return data[i].element.helix_class; }),
|
|
43
43
|
CifField.str('details', function (i, data) { return data[i].element.details || ''; }, {
|
|
44
|
-
valueKind: function (i, d) { return !!d[i].element.details ? 0 /* Present */ : 2 /* Unknown */; }
|
|
44
|
+
valueKind: function (i, d) { return !!d[i].element.details ? 0 /* Column.ValueKind.Present */ : 2 /* Column.ValueKind.Unknown */; }
|
|
45
45
|
}),
|
|
46
46
|
CifField.int('pdbx_PDB_helix_length', function (i, data) { return data[i].length; })
|
|
47
47
|
], false); };
|
|
@@ -49,7 +49,7 @@ var struct_sheet_range_fields = function () { return __spreadArray(__spreadArray
|
|
|
49
49
|
CifField.str('sheet_id', function (i, data) { return data[i].element.sheet_id; }),
|
|
50
50
|
CifField.index('id')
|
|
51
51
|
], residueIdFields(function (i, e) { return e[i].start; }, { prefix: 'beg' }), true), residueIdFields(function (i, e) { return e[i].end; }, { prefix: 'end' }), true), [
|
|
52
|
-
CifField.str('symmetry', function (i, data) { return ''; }, { valueKind: function (i, d) { return 2 /* Unknown */; } })
|
|
52
|
+
CifField.str('symmetry', function (i, data) { return ''; }, { valueKind: function (i, d) { return 2 /* Column.ValueKind.Unknown */; } })
|
|
53
53
|
], false); };
|
|
54
54
|
function findElements(ctx, kind) {
|
|
55
55
|
// TODO: encode secondary structure for different models?
|
|
@@ -89,7 +89,7 @@ export function copy_source_mmCifCategory(encoder, ctx, category) {
|
|
|
89
89
|
function classifyField(name, field) {
|
|
90
90
|
var type = getCifFieldType(field);
|
|
91
91
|
if (type['@type'] === 'str') {
|
|
92
|
-
return { name: name, type: 0 /* Str */, value: field.str, valueKind: field.valueKind };
|
|
92
|
+
return { name: name, type: 0 /* CifWriter.Field.Type.Str */, value: field.str, valueKind: field.valueKind };
|
|
93
93
|
}
|
|
94
94
|
else if (type['@type'] === 'float') {
|
|
95
95
|
return CifWriter.Field.float(name, field.float, { valueKind: field.valueKind, typedArray: Float64Array });
|
|
@@ -168,7 +168,7 @@ export var Model;
|
|
|
168
168
|
var polymerResidueCount = 0;
|
|
169
169
|
var polymerType = model.atomicHierarchy.derived.residue.polymerType;
|
|
170
170
|
for (var i = 0; i < polymerType.length; ++i) {
|
|
171
|
-
if (polymerType[i] !== 0 /* NA */)
|
|
171
|
+
if (polymerType[i] !== 0 /* PolymerType.NA */)
|
|
172
172
|
polymerResidueCount += 1;
|
|
173
173
|
}
|
|
174
174
|
// check for coarse grained atom names
|
|
@@ -337,7 +337,7 @@ export var Model;
|
|
|
337
337
|
// check if from pdb archive but missing relevant meta data
|
|
338
338
|
hasPdbId(model) && (!db.exptl.method.isDefined ||
|
|
339
339
|
(isFromXray(model) && (!db.pdbx_database_status.status_code_sf.isDefined ||
|
|
340
|
-
db.pdbx_database_status.status_code_sf.valueKind(0) === 2 /* Unknown */)) ||
|
|
340
|
+
db.pdbx_database_status.status_code_sf.valueKind(0) === 2 /* Column.ValueKind.Unknown */)) ||
|
|
341
341
|
(isFromEm(model) && (!db.pdbx_database_related.db_name.isDefined))));
|
|
342
342
|
}
|
|
343
343
|
Model.probablyHasDensityMap = probablyHasDensityMap;
|
|
@@ -31,22 +31,22 @@ export var IndexedCustomProperty;
|
|
|
31
31
|
IndexedCustomProperty.fromAtomArray = fromAtomArray;
|
|
32
32
|
var getResidueSegments = function (model) { return model.atomicHierarchy.residueAtomSegments; };
|
|
33
33
|
function fromResidueMap(map) {
|
|
34
|
-
return new SegmentedMappedIndexedCustomProperty('residue', map, getResidueSegments, 0 /* Atomic */);
|
|
34
|
+
return new SegmentedMappedIndexedCustomProperty('residue', map, getResidueSegments, 0 /* Unit.Kind.Atomic */);
|
|
35
35
|
}
|
|
36
36
|
IndexedCustomProperty.fromResidueMap = fromResidueMap;
|
|
37
37
|
function fromResidueArray(array) {
|
|
38
38
|
// TODO: create "array based custom property" as optimization
|
|
39
|
-
return new SegmentedMappedIndexedCustomProperty('residue', arrayToMap(array), getResidueSegments, 0 /* Atomic */);
|
|
39
|
+
return new SegmentedMappedIndexedCustomProperty('residue', arrayToMap(array), getResidueSegments, 0 /* Unit.Kind.Atomic */);
|
|
40
40
|
}
|
|
41
41
|
IndexedCustomProperty.fromResidueArray = fromResidueArray;
|
|
42
42
|
var getChainSegments = function (model) { return model.atomicHierarchy.chainAtomSegments; };
|
|
43
43
|
function fromChainMap(map) {
|
|
44
|
-
return new SegmentedMappedIndexedCustomProperty('chain', map, getChainSegments, 0 /* Atomic */);
|
|
44
|
+
return new SegmentedMappedIndexedCustomProperty('chain', map, getChainSegments, 0 /* Unit.Kind.Atomic */);
|
|
45
45
|
}
|
|
46
46
|
IndexedCustomProperty.fromChainMap = fromChainMap;
|
|
47
47
|
function fromChainArray(array) {
|
|
48
48
|
// TODO: create "array based custom property" as optimization
|
|
49
|
-
return new SegmentedMappedIndexedCustomProperty('chain', arrayToMap(array), getChainSegments, 0 /* Atomic */);
|
|
49
|
+
return new SegmentedMappedIndexedCustomProperty('chain', arrayToMap(array), getChainSegments, 0 /* Unit.Kind.Atomic */);
|
|
50
50
|
}
|
|
51
51
|
IndexedCustomProperty.fromChainArray = fromChainArray;
|
|
52
52
|
function fromEntityMap(map) {
|
|
@@ -109,7 +109,7 @@ var ElementMappedCustomProperty = /** @class */ (function () {
|
|
|
109
109
|
this.map = map;
|
|
110
110
|
this.id = UUID.create22();
|
|
111
111
|
this.level = 'atom';
|
|
112
|
-
this.kind = 0 /* Atomic */;
|
|
112
|
+
this.kind = 0 /* Unit.Kind.Atomic */;
|
|
113
113
|
}
|
|
114
114
|
ElementMappedCustomProperty.prototype.has = function (idx) { return this.map.has(idx); };
|
|
115
115
|
ElementMappedCustomProperty.prototype.get = function (idx) { return this.map.get(idx); };
|
|
@@ -150,7 +150,7 @@ var EntityMappedCustomProperty = /** @class */ (function () {
|
|
|
150
150
|
this.map = map;
|
|
151
151
|
this.id = UUID.create22();
|
|
152
152
|
this.level = 'entity';
|
|
153
|
-
this.kind = 0 /* Atomic */;
|
|
153
|
+
this.kind = 0 /* Unit.Kind.Atomic */;
|
|
154
154
|
}
|
|
155
155
|
EntityMappedCustomProperty.prototype.has = function (idx) { return this.map.has(idx); };
|
|
156
156
|
EntityMappedCustomProperty.prototype.get = function (idx) { return this.map.get(idx); };
|
|
@@ -12,7 +12,7 @@ function areBackboneConnected(riStart, riEnd, conformation, index, derived) {
|
|
|
12
12
|
var _a = derived.residue, polymerType = _a.polymerType, traceElementIndex = _a.traceElementIndex, directionFromElementIndex = _a.directionFromElementIndex, directionToElementIndex = _a.directionToElementIndex;
|
|
13
13
|
var ptStart = polymerType[riStart];
|
|
14
14
|
var ptEnd = polymerType[riEnd];
|
|
15
|
-
if (ptStart === 0 /* NA */ || ptEnd === 0 /* NA */)
|
|
15
|
+
if (ptStart === 0 /* PolymerType.NA */ || ptEnd === 0 /* PolymerType.NA */)
|
|
16
16
|
return false;
|
|
17
17
|
if (traceElementIndex[riStart] === -1 || traceElementIndex[riEnd] === -1)
|
|
18
18
|
return false;
|