molstar 3.3.0 → 3.5.0
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 -194
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/docking-viewer/viewport.js +1 -1
- package/lib/apps/viewer/app.d.ts +7 -6
- package/lib/apps/viewer/app.js +2 -0
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- 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/cif2bcif/converter.js +1 -1
- package/lib/cli/cif2bcif/index.js +4 -4
- package/lib/commonjs/apps/docking-viewer/index.js +12 -12
- package/lib/commonjs/apps/docking-viewer/viewport.js +33 -33
- package/lib/commonjs/apps/viewer/app.d.ts +7 -6
- package/lib/commonjs/apps/viewer/app.js +24 -22
- package/lib/commonjs/apps/viewer/index.js +1 -1
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +6 -6
- 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 -8
- package/lib/commonjs/cli/chem-comp-dict/util.js +17 -17
- package/lib/commonjs/cli/cif2bcif/converter.js +9 -9
- package/lib/commonjs/cli/cif2bcif/index.js +12 -12
- package/lib/commonjs/cli/cifschema/index.js +27 -27
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +1 -1
- package/lib/commonjs/cli/lipid-params/index.js +9 -9
- package/lib/commonjs/cli/state-docs/index.js +2 -2
- package/lib/commonjs/cli/structure-info/helpers.js +11 -11
- package/lib/commonjs/cli/structure-info/model.js +15 -15
- package/lib/commonjs/cli/structure-info/volume.js +9 -9
- package/lib/commonjs/examples/alpha-orbitals/controls.js +3 -3
- package/lib/commonjs/examples/alpha-orbitals/index.js +11 -11
- package/lib/commonjs/examples/basic-wrapper/controls.js +2 -2
- package/lib/commonjs/examples/basic-wrapper/index.js +22 -22
- package/lib/commonjs/examples/basic-wrapper/superposition.js +8 -8
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +3 -3
- package/lib/commonjs/examples/domain-annotation-server/server.js +6 -6
- package/lib/commonjs/examples/domain-annotation-server/test.js +3 -3
- package/lib/commonjs/examples/lighting/index.js +6 -6
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +2 -2
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +4 -4
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +26 -26
- package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +2 -2
- package/lib/commonjs/examples/task.js +15 -15
- package/lib/commonjs/extensions/alpha-orbitals/collocation.js +2 -2
- package/lib/commonjs/extensions/alpha-orbitals/data-model.js +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/density.js +2 -2
- package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +2 -2
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +2 -2
- package/lib/commonjs/extensions/alpha-orbitals/transforms.js +13 -13
- package/lib/commonjs/extensions/anvil/algorithm.js +13 -13
- package/lib/commonjs/extensions/anvil/behavior.js +14 -14
- package/lib/commonjs/extensions/anvil/prop.js +7 -7
- package/lib/commonjs/extensions/anvil/representation.js +5 -5
- package/lib/commonjs/extensions/cellpack/index.js +1 -1
- package/lib/commonjs/extensions/cellpack/model.js +26 -24
- package/lib/commonjs/extensions/cellpack/preset.js +6 -6
- package/lib/commonjs/extensions/cellpack/property.js +3 -3
- package/lib/commonjs/extensions/cellpack/representation.js +2 -2
- package/lib/commonjs/extensions/cellpack/state.js +13 -13
- package/lib/commonjs/extensions/cellpack/util.js +14 -14
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.js +7 -7
- package/lib/commonjs/extensions/dnatco/confal-pyramids/color.d.ts +397 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/color.js +223 -131
- package/lib/commonjs/extensions/dnatco/confal-pyramids/property.js +6 -8
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.js +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +19 -20
- package/lib/commonjs/extensions/g3d/data.js +6 -6
- package/lib/commonjs/extensions/g3d/format.js +14 -14
- package/lib/commonjs/extensions/g3d/model.js +4 -4
- package/lib/commonjs/extensions/geo-export/controls.js +3 -3
- package/lib/commonjs/extensions/geo-export/glb-exporter.js +9 -9
- package/lib/commonjs/extensions/geo-export/index.js +1 -1
- package/lib/commonjs/extensions/geo-export/mesh-exporter.js +12 -12
- package/lib/commonjs/extensions/geo-export/obj-exporter.js +7 -7
- package/lib/commonjs/extensions/geo-export/stl-exporter.js +7 -7
- package/lib/commonjs/extensions/geo-export/ui.js +7 -7
- package/lib/commonjs/extensions/geo-export/usdz-exporter.js +9 -9
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.js +9 -9
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +4 -4
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +4 -4
- package/lib/commonjs/extensions/model-archive/quality-assessment/prop.js +5 -5
- package/lib/commonjs/extensions/model-export/export.js +4 -4
- package/lib/commonjs/extensions/model-export/index.js +1 -1
- package/lib/commonjs/extensions/model-export/ui.js +5 -5
- package/lib/commonjs/extensions/mp4-export/controls.js +5 -5
- package/lib/commonjs/extensions/mp4-export/encoder.js +4 -4
- package/lib/commonjs/extensions/mp4-export/index.js +1 -1
- package/lib/commonjs/extensions/mp4-export/ui.js +5 -5
- package/lib/commonjs/extensions/pdbe/preferred-assembly.js +2 -2
- package/lib/commonjs/extensions/pdbe/struct-ref-domain.js +2 -2
- package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js +8 -8
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js +17 -17
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js +9 -9
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js +6 -6
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/ui.js +9 -9
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.js +17 -17
- package/lib/commonjs/extensions/rcsb/validation-report/prop.js +15 -15
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js +22 -5
- 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 -1
- package/lib/commonjs/mol-canvas3d/camera/util.js +1 -1
- package/lib/commonjs/mol-canvas3d/camera.js +2 -1
- package/lib/commonjs/mol-canvas3d/canvas3d.js +14 -14
- package/lib/commonjs/mol-canvas3d/controls/trackball.js +1 -1
- package/lib/commonjs/mol-canvas3d/helper/bounding-sphere-helper.js +1 -1
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +5 -5
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.js +5 -5
- package/lib/commonjs/mol-canvas3d/helper/helper.js +1 -1
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +2 -2
- package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/fxaa.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/image.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/marking.js +6 -6
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +12 -12
- package/lib/commonjs/mol-canvas3d/passes/smaa.js +9 -9
- package/lib/commonjs/mol-canvas3d/passes/wboit.js +3 -3
- package/lib/commonjs/mol-canvas3d/util.js +2 -2
- package/lib/commonjs/mol-data/db/column.js +2 -2
- package/lib/commonjs/mol-data/db/table.js +1 -1
- package/lib/commonjs/mol-data/db.js +1 -1
- package/lib/commonjs/mol-data/generic.js +3 -3
- package/lib/commonjs/mol-data/index.js +4 -4
- package/lib/commonjs/mol-data/int/interval.js +1 -1
- package/lib/commonjs/mol-data/int/ordered-set.js +1 -1
- package/lib/commonjs/mol-data/int/segmentation.js +1 -1
- package/lib/commonjs/mol-data/int/sorted-array.js +1 -1
- package/lib/commonjs/mol-data/util.js +7 -7
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.js +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/transfer-function.js +1 -1
- package/lib/commonjs/mol-geo/geometry/image/image.js +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/commonjs/mol-geo/geometry/lines/lines.js +3 -3
- package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/mesh/color-smoothing.js +5 -3
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +3 -3
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.js +3 -3
- package/lib/commonjs/mol-geo/geometry/size-data.js +1 -1
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +3 -3
- package/lib/commonjs/mol-geo/geometry/text/font-atlas.js +1 -1
- package/lib/commonjs/mol-geo/geometry/text/text-builder.js +3 -2
- package/lib/commonjs/mol-geo/geometry/text/text.js +3 -3
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +10 -8
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +3 -3
- package/lib/commonjs/mol-geo/primitive/circle.js +1 -1
- package/lib/commonjs/mol-geo/primitive/cylinder.js +1 -1
- package/lib/commonjs/mol-geo/primitive/polyhedron.js +1 -1
- package/lib/commonjs/mol-geo/primitive/prism.js +1 -1
- package/lib/commonjs/mol-geo/primitive/star.js +1 -1
- package/lib/commonjs/mol-geo/primitive/torus.js +1 -1
- package/lib/commonjs/mol-geo/util/marching-cubes/algorithm.js +9 -9
- package/lib/commonjs/mol-gl/compute/grid3d.js +5 -5
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +3 -3
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +3 -3
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +3 -3
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +3 -3
- package/lib/commonjs/mol-gl/compute/util.js +3 -3
- package/lib/commonjs/mol-gl/renderable/cylinders.js +3 -3
- package/lib/commonjs/mol-gl/renderable/direct-volume.js +3 -3
- package/lib/commonjs/mol-gl/renderable/image.js +3 -3
- package/lib/commonjs/mol-gl/renderable/lines.js +3 -3
- package/lib/commonjs/mol-gl/renderable/mesh.js +3 -3
- package/lib/commonjs/mol-gl/renderable/points.js +3 -3
- package/lib/commonjs/mol-gl/renderable/schema.js +1 -1
- package/lib/commonjs/mol-gl/renderable/spheres.js +3 -3
- package/lib/commonjs/mol-gl/renderable/text.js +3 -3
- package/lib/commonjs/mol-gl/renderable/texture-mesh.js +3 -3
- package/lib/commonjs/mol-gl/renderable/util.js +1 -1
- package/lib/commonjs/mol-gl/shader-code.js +2 -1
- package/lib/commonjs/mol-gl/webgl/buffer.js +4 -5
- package/lib/commonjs/mol-gl/webgl/context.d.ts +1 -1
- package/lib/commonjs/mol-gl/webgl/context.js +5 -5
- package/lib/commonjs/mol-gl/webgl/render-item.js +1 -1
- package/lib/commonjs/mol-gl/webgl/resources.js +2 -2
- package/lib/commonjs/mol-io/common/binary-cif/classifier.js +7 -6
- package/lib/commonjs/mol-io/common/binary-cif/decoder.js +4 -3
- package/lib/commonjs/mol-io/common/binary-cif.js +3 -3
- package/lib/commonjs/mol-io/common/io-buffer.d.ts +206 -0
- package/lib/commonjs/mol-io/common/io-buffer.js +408 -0
- package/lib/commonjs/mol-io/common/netcdf/reader.d.ts +78 -0
- package/lib/commonjs/mol-io/common/netcdf/reader.js +459 -0
- package/lib/commonjs/mol-io/common/typed-array.js +2 -2
- package/lib/commonjs/mol-io/reader/ccp4/parser.js +8 -8
- package/lib/commonjs/mol-io/reader/cif/binary/parser.js +3 -3
- package/lib/commonjs/mol-io/reader/cif/data-model.js +1 -1
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.js +2 -2
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +1 -1
- package/lib/commonjs/mol-io/reader/cif/schema.js +2 -2
- package/lib/commonjs/mol-io/reader/cif/text/parser.js +7 -7
- package/lib/commonjs/mol-io/reader/cif.js +1 -1
- package/lib/commonjs/mol-io/reader/common/text/tokenizer.js +4 -4
- package/lib/commonjs/mol-io/reader/csv/data-model.js +1 -1
- package/lib/commonjs/mol-io/reader/csv/parser.js +7 -7
- package/lib/commonjs/mol-io/reader/cube/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/dcd/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/dsn6/parser.js +8 -8
- package/lib/commonjs/mol-io/reader/dx/parser.js +4 -4
- package/lib/commonjs/mol-io/reader/gro/parser.js +6 -6
- package/lib/commonjs/mol-io/reader/mol/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/mol2/parser.js +8 -8
- package/lib/commonjs/mol-io/reader/nctraj/parser.d.ts +18 -0
- package/lib/commonjs/mol-io/reader/nctraj/parser.js +101 -0
- package/lib/commonjs/mol-io/reader/obj/parser.js +4 -4
- package/lib/commonjs/mol-io/reader/pdb/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/ply/parser.js +4 -4
- package/lib/commonjs/mol-io/reader/prmtop/parser.d.ts +58 -0
- package/lib/commonjs/mol-io/reader/prmtop/parser.js +172 -0
- package/lib/commonjs/mol-io/reader/psf/parser.js +8 -8
- package/lib/commonjs/mol-io/reader/sdf/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/top/parser.d.ts +37 -0
- package/lib/commonjs/mol-io/reader/top/parser.js +303 -0
- package/lib/commonjs/mol-io/reader/trr/parser.d.ts +22 -0
- package/lib/commonjs/mol-io/reader/trr/parser.js +146 -0
- package/lib/commonjs/mol-io/reader/xtc/parser.js +4 -4
- package/lib/commonjs/mol-io/reader/xyz/parser.js +2 -2
- package/lib/commonjs/mol-io/writer/cif/encoder.js +3 -2
- package/lib/commonjs/mol-io/writer/cif.js +1 -1
- package/lib/commonjs/mol-io/writer/ligand-encoder.js +1 -1
- package/lib/commonjs/mol-io/writer/mol/encoder.js +1 -1
- package/lib/commonjs/mol-io/writer/mol2/encoder.js +1 -1
- package/lib/commonjs/mol-math/geometry/boundary-helper.js +5 -5
- package/lib/commonjs/mol-math/geometry/common.d.ts +2 -1
- package/lib/commonjs/mol-math/geometry/common.js +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/cpu.d.ts +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/cpu.js +6 -6
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.d.ts +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +8 -8
- package/lib/commonjs/mol-math/geometry/gaussian-density.d.ts +2 -2
- package/lib/commonjs/mol-math/geometry/gaussian-density.js +5 -5
- package/lib/commonjs/mol-math/geometry/molecular-surface.d.ts +2 -1
- package/lib/commonjs/mol-math/geometry/molecular-surface.js +10 -10
- package/lib/commonjs/mol-math/geometry/primitives/box3d.js +2 -1
- package/lib/commonjs/mol-math/geometry/primitives/sphere3d.js +13 -7
- package/lib/commonjs/mol-math/geometry.js +8 -8
- package/lib/commonjs/mol-math/graph/inter-unit-graph.js +1 -1
- package/lib/commonjs/mol-math/graph.js +1 -1
- package/lib/commonjs/mol-math/linear-algebra.js +2 -2
- package/lib/commonjs/mol-model/sequence/alignment/alignment.js +1 -1
- package/lib/commonjs/mol-model/sequence/sequence.js +2 -1
- package/lib/commonjs/mol-model/sequence.js +1 -1
- package/lib/commonjs/mol-model/shape.js +1 -1
- package/lib/commonjs/mol-model/structure/coordinates.js +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js +2 -2
- package/lib/commonjs/mol-model/structure/model/model.js +3 -3
- package/lib/commonjs/mol-model/structure/model/properties/atomic.js +3 -3
- package/lib/commonjs/mol-model/structure/model/properties/coarse.js +2 -2
- package/lib/commonjs/mol-model/structure/model/types/saccharides.d.ts +8 -0
- package/lib/commonjs/mol-model/structure/model/types/saccharides.js +11 -0
- package/lib/commonjs/mol-model/structure/model.js +3 -3
- package/lib/commonjs/mol-model/structure/query/queries/generators.js +2 -2
- package/lib/commonjs/mol-model/structure/query/queries/modifiers.js +2 -2
- package/lib/commonjs/mol-model/structure/query.js +6 -6
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/compute.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.js +6 -9
- package/lib/commonjs/mol-model/structure/structure/element/element.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/element.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/structure.js +9 -6
- package/lib/commonjs/mol-model/structure/structure/symmetry.js +10 -10
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/data.js +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.d.ts +1 -0
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js +6 -4
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit/bonds.js +3 -3
- package/lib/commonjs/mol-model/structure/structure/unit.js +5 -22
- package/lib/commonjs/mol-model/structure/structure/util/superposition.js +1 -1
- package/lib/commonjs/mol-model/structure/structure.js +2 -2
- package/lib/commonjs/mol-model/structure/topology.js +1 -1
- package/lib/commonjs/mol-model/structure.js +6 -6
- package/lib/commonjs/mol-model/volume.js +2 -2
- package/lib/commonjs/mol-model-formats/shape/ply.js +7 -7
- package/lib/commonjs/mol-model-formats/structure/basic/atomic.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/atomic.js +2 -15
- package/lib/commonjs/mol-model-formats/structure/basic/coarse.js +3 -3
- package/lib/commonjs/mol-model-formats/structure/basic/entities.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/parser.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/parser.js +10 -10
- package/lib/commonjs/mol-model-formats/structure/basic/schema.d.ts +2 -2
- package/lib/commonjs/mol-model-formats/structure/basic/schema.js +7 -2
- package/lib/commonjs/mol-model-formats/structure/basic/sort.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/basic/util.d.ts +33 -2
- package/lib/commonjs/mol-model-formats/structure/basic/util.js +26 -2
- package/lib/commonjs/mol-model-formats/structure/cif-core.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/common/component.js +5 -1
- package/lib/commonjs/mol-model-formats/structure/cube.js +5 -5
- package/lib/commonjs/mol-model-formats/structure/dcd.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/gro.js +5 -3
- package/lib/commonjs/mol-model-formats/structure/mmcif.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/mmcif.js +4 -2
- package/lib/commonjs/mol-model-formats/structure/mol.js +5 -5
- package/lib/commonjs/mol-model-formats/structure/mol2.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/nctraj.d.ts +9 -0
- package/lib/commonjs/mol-model-formats/structure/nctraj.js +60 -0
- package/lib/commonjs/mol-model-formats/structure/pdb/to-cif.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/pdb.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/pdb.js +7 -5
- package/lib/commonjs/mol-model-formats/structure/prmtop.d.ts +16 -0
- package/lib/commonjs/mol-model-formats/structure/prmtop.js +147 -0
- package/lib/commonjs/mol-model-formats/structure/property/bonds/index-pair.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/symmetry.js +11 -1
- package/lib/commonjs/mol-model-formats/structure/psf.js +5 -3
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- package/lib/mol-math/geometry/primitives/sphere3d.js +12 -6
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- package/lib/mol-model-formats/structure/cube.js +3 -3
- package/lib/mol-model-formats/structure/gro.js +3 -1
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- package/lib/mol-model-formats/structure/mol.js +3 -3
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- package/lib/mol-model-formats/structure/top.js +186 -0
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- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +10 -5
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- package/lib/mol-plugin-state/actions/structure.js +174 -4
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- package/lib/mol-plugin-state/formats/{structure.d.ts → coordinates.d.ts} +34 -18
- package/lib/mol-plugin-state/formats/coordinates.js +67 -0
- package/lib/mol-plugin-state/formats/registry.d.ts +3 -3
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- package/lib/mol-plugin-state/formats/topology.d.ts +73 -0
- package/lib/mol-plugin-state/formats/topology.js +84 -0
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- package/lib/mol-plugin-state/objects.d.ts +47 -1
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- package/lib/mol-plugin-state/transforms/model.js +112 -3
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- package/lib/mol-plugin-ui/controls/action-menu.js +7 -7
- package/lib/mol-plugin-ui/controls/color.js +3 -3
- package/lib/mol-plugin-ui/controls/common.js +10 -10
- package/lib/mol-plugin-ui/controls/icons.js +70 -70
- package/lib/mol-plugin-ui/controls/legend.js +3 -3
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- package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
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- package/lib/mol-plugin-ui/skin/base/ui.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/variables.scss +85 -85
- package/lib/mol-plugin-ui/skin/blue.scss +1 -1
- package/lib/mol-plugin-ui/skin/colors/blue.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/dark.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/light.scss +29 -29
- package/lib/mol-plugin-ui/skin/dark.scss +1 -1
- package/lib/mol-plugin-ui/skin/light.scss +1 -1
- package/lib/mol-plugin-ui/state/actions.js +1 -1
- package/lib/mol-plugin-ui/state/animation.js +1 -1
- package/lib/mol-plugin-ui/state/common.js +7 -7
- package/lib/mol-plugin-ui/state/snapshots.js +9 -9
- package/lib/mol-plugin-ui/state/tree.js +14 -14
- package/lib/mol-plugin-ui/state/update-transform.js +1 -1
- package/lib/mol-plugin-ui/structure/components.js +10 -10
- package/lib/mol-plugin-ui/structure/focus.js +1 -1
- package/lib/mol-plugin-ui/structure/generic.js +4 -4
- package/lib/mol-plugin-ui/structure/measurements.js +8 -8
- package/lib/mol-plugin-ui/structure/quick-styles.js +2 -2
- package/lib/mol-plugin-ui/structure/selection.js +7 -7
- package/lib/mol-plugin-ui/structure/source.js +4 -4
- package/lib/mol-plugin-ui/structure/superposition.js +8 -8
- package/lib/mol-plugin-ui/structure/volume.js +4 -4
- package/lib/mol-plugin-ui/task.js +5 -5
- package/lib/mol-plugin-ui/toast.js +4 -4
- package/lib/mol-plugin-ui/viewport/canvas.js +3 -3
- package/lib/mol-plugin-ui/viewport/help.js +8 -8
- package/lib/mol-plugin-ui/viewport/screenshot.js +3 -3
- package/lib/mol-plugin-ui/viewport/simple-settings.js +1 -1
- package/lib/mol-plugin-ui/viewport.js +4 -4
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- package/lib/mol-repr/structure/visual/bond-inter-unit-cylinder.js +20 -10
- package/lib/mol-repr/structure/visual/bond-inter-unit-line.d.ts +1 -1
- package/lib/mol-repr/structure/visual/bond-inter-unit-line.js +10 -5
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- package/lib/mol-repr/structure/visual/bond-intra-unit-line.js +8 -3
- package/lib/mol-repr/structure/visual/carbohydrate-link-cylinder.js +10 -1
- package/lib/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.js +10 -1
- package/lib/mol-repr/structure/visual/element-point.d.ts +1 -1
- package/lib/mol-repr/structure/visual/element-point.js +22 -3
- package/lib/mol-repr/structure/visual/gaussian-density-volume.js +2 -3
- package/lib/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +1 -1
- package/lib/mol-repr/structure/visual/gaussian-surface-mesh.js +10 -10
- package/lib/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/mol-repr/structure/visual/gaussian-surface-wireframe.js +4 -5
- package/lib/mol-repr/structure/visual/molecular-surface-mesh.js +4 -4
- package/lib/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/mol-repr/structure/visual/molecular-surface-wireframe.js +5 -5
- package/lib/mol-repr/structure/visual/util/common.d.ts +1 -3
- package/lib/mol-repr/structure/visual/util/common.js +1 -24
- package/lib/mol-repr/structure/visual/util/element.js +36 -2
- package/lib/mol-repr/structure/visual/util/link.d.ts +13 -3
- package/lib/mol-repr/structure/visual/util/link.js +55 -6
- package/lib/mol-script/language/builder.d.ts +1 -0
- package/lib/mol-script/language/parser.js +7 -4
- package/lib/mol-task/util/scheduler.d.ts +2 -2
- package/lib/mol-task/util/scheduler.js +7 -7
- package/lib/mol-theme/color/hydrophobicity.js +2 -2
- package/lib/mol-util/data-source.js +2 -1
- package/lib/mol-util/file-info.d.ts +1 -3
- package/lib/mol-util/file-info.js +2 -10
- package/lib/mol-util/index.d.ts +1 -0
- package/lib/mol-util/index.js +5 -0
- package/lib/mol-util/zip/deflate.js +2 -1
- package/lib/mol-util/zip/zip.d.ts +7 -1
- package/lib/mol-util/zip/zip.js +5 -1
- package/lib/servers/model/config.d.ts +2 -2
- package/package.json +160 -160
- package/lib/commonjs/mol-plugin-state/formats/structure.js +0 -64
- package/lib/mol-plugin-state/formats/structure.js +0 -61
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position = vec3_1.Vec3.add((0, vec3_1.Vec3)(), snapshot.target, _dir);
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(_b = ctx.plugin.canvas3d) === null || _b === void 0 ? void 0 : _b.requestCameraReset({ snapshot: tslib_1.__assign(tslib_1.__assign({}, snapshot), { position: position }), durationMs: 0 });
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function setPartialSnapshot(plugin, entry, first) {
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@@ -28,7 +28,7 @@ exports.TrajectoryHierarchyPresetProvider = TrajectoryHierarchyPresetProvider;
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}); };
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var DefaultParams = function (a, plugin) { return (tslib_1.__assign({ model: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Group(mol_state_1.StateTransformer.getParamDefinition(transforms_1.StateTransforms.Model.ModelFromTrajectory, a, plugin))), showUnitcell: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Boolean(false)), structure: param_definition_1.ParamDefinition.Optional(root_structure_1.RootStructureDefinition.getParams(void 0, 'assembly').type), representationPresetParams: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Group(representation_preset_1.StructureRepresentationPresetProvider.CommonParams)) }, CommonParams(a, plugin))); };
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var AllModelsParams = function (a, plugin) { return (
|
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var AllModelsParams = function (a, plugin) { return (tslib_1.__assign({ useDefaultIfSingleModel: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Boolean(false)), representationPresetParams: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Group(representation_preset_1.StructureRepresentationPresetProvider.CommonParams)) }, CommonParams(a, plugin))); };
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|
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tr = (_b = (_a = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, trajectory)) === null || _a === void 0 ? void 0 : _a.obj) === null || _b === void 0 ? void 0 : _b.data;
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var CrystalSymmetryParams = function (a, plugin) { return (
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+
var CrystalSymmetryParams = function (a, plugin) { return (tslib_1.__assign({ model: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Group(mol_state_1.StateTransformer.getParamDefinition(transforms_1.StateTransforms.Model.ModelFromTrajectory, a, plugin))) }, CommonParams(a, plugin))); };
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@@ -197,8 +197,8 @@ var unitcell = TrajectoryHierarchyPresetProvider({
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case 0: return [4 /*yield*/, applyCrystalSymmetry({ ijkMin: linear_algebra_1.Vec3.create(0, 0, 0), ijkMax: linear_algebra_1.Vec3.create(0, 0, 0) }, trajectory, params, plugin)];
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|
|
@@ -218,8 +218,8 @@ var supercell = TrajectoryHierarchyPresetProvider({
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},
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|
|
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224
|
case 0: return [4 /*yield*/, applyCrystalSymmetry({ ijkMin: linear_algebra_1.Vec3.create(-1, -1, -1), ijkMax: linear_algebra_1.Vec3.create(1, 1, 1), theme: 'operator-hkl' }, trajectory, params, plugin)];
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case 1: return [2 /*return*/, _a.sent()];
|
|
@@ -228,7 +228,7 @@ var supercell = TrajectoryHierarchyPresetProvider({
|
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|
});
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|
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|
}
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});
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var CrystalContactsParams = function (a, plugin) { return (
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+
var CrystalContactsParams = function (a, plugin) { return (tslib_1.__assign({ model: param_definition_1.ParamDefinition.Optional(param_definition_1.ParamDefinition.Group(mol_state_1.StateTransformer.getParamDefinition(transforms_1.StateTransforms.Model.ModelFromTrajectory, a, plugin))) }, CommonParams(a, plugin))); };
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var crystalContacts = TrajectoryHierarchyPresetProvider({
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@@ -240,9 +240,9 @@ var crystalContacts = TrajectoryHierarchyPresetProvider({
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240
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|
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|
params: CrystalContactsParams,
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return
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return tslib_1.__awaiter(this, void 0, void 0, function () {
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var builder, model, modelProperties, structure, structureProperties, unitcell, representationPreset, representation;
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return
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return tslib_1.__generator(this, function (_a) {
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|
case 0:
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248
|
builder = plugin.builders.structure;
|
|
@@ -112,7 +112,7 @@ var auto = StructureRepresentationPresetProvider({
|
|
|
112
112
|
} // else fall through
|
|
113
113
|
case structure_1.Structure.Size.Small:
|
|
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114
|
// `showCarbohydrateSymbol: true` is nice, e.g., for PDB 1aga
|
|
115
|
-
return atomicDetail.apply(ref,
|
|
115
|
+
return atomicDetail.apply(ref, tslib_1.__assign(tslib_1.__assign({}, params), { showCarbohydrateSymbol: true }), plugin);
|
|
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|
default:
|
|
117
117
|
(0, type_helpers_1.assertUnreachable)(size);
|
|
118
118
|
}
|
|
@@ -122,8 +122,8 @@ var empty = StructureRepresentationPresetProvider({
|
|
|
122
122
|
id: 'preset-structure-representation-empty',
|
|
123
123
|
display: { name: 'Empty', description: 'Removes all existing representations.' },
|
|
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|
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return
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return
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return tslib_1.__awaiter(this, void 0, void 0, function () {
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|
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|
|
127
127
|
return [2 /*return*/, {}];
|
|
128
128
|
});
|
|
129
129
|
});
|
|
@@ -139,10 +139,10 @@ var polymerAndLigand = StructureRepresentationPresetProvider({
|
|
|
139
139
|
params: function () { return CommonParams; },
|
|
140
140
|
apply: function (ref, params, plugin) {
|
|
141
141
|
var _a, _b, _c, _d, _e, _f, _g, _h, _j, _k;
|
|
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|
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return
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return tslib_1.__awaiter(this, void 0, void 0, function () {
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lipidType = (((_f = (_e = (_d = components.lipid) === null || _d === void 0 ? void 0 : _d.obj) === null || _e === void 0 ? void 0 : _e.data) === null || _f === void 0 ? void 0 : _f.elementCount) || 0) > 20000 ? 'line' : 'ball-and-stick';
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branchedBallAndStick: builder.buildRepresentation(update, components.branched, { type: 'ball-and-stick', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), { alpha: 0.3 }), color: color, colorParams: ballAndStickColor }, { tag: 'branched-ball-and-stick' }),
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water: builder.buildRepresentation(update, components.water, { type: waterType, typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), { alpha: 0.6, visuals: waterType === 'line' ? ['intra-bond', 'element-point'] : undefined }), color: color, colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'water' }),
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lipid: builder.buildRepresentation(update, components.lipid, { type: lipidType, typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), { alpha: 0.6, visuals: lipidType === 'line' ? ['intra-bond'] : undefined }), color: color, colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'lipid' }),
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nucleic: builder.buildRepresentation(update, components.nucleic, { type: 'gaussian-surface', typeParams:
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protein: builder.buildRepresentation(update, components.protein, { type: 'cartoon', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), cartoonProps), color: symmetryColor }, { tag: 'protein' }),
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nucleic: builder.buildRepresentation(update, components.nucleic, { type: 'gaussian-surface', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), gaussianProps), color: symmetryColor }, { tag: 'nucleic' })
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structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
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_e = reprBuilder(plugin, params, structure), update = _e.update, builder = _e.builder, typeParams = _e.typeParams, symmetryColor = _e.symmetryColor;
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polymer: builder.buildRepresentation(update, components.polymer, { type: 'gaussian-surface', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), gaussianProps), color: symmetryColor }, { tag: 'polymer' }),
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lipid: builder.buildRepresentation(update, components.lipid, { type: 'gaussian-surface', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), gaussianProps), color: symmetryColor }, { tag: 'lipid' })
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structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
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@@ -350,7 +350,7 @@ var polymerCartoon = StructureRepresentationPresetProvider({
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_e = reprBuilder(plugin, params, structure), update = _e.update, builder = _e.builder, typeParams = _e.typeParams, symmetryColor = _e.symmetryColor;
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representations = {
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polymer: builder.buildRepresentation(update, components.polymer, { type: 'cartoon', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), cartoonProps), color: symmetryColor }, { tag: 'polymer' })
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@@ -370,13 +370,13 @@ var atomicDetail = StructureRepresentationPresetProvider({
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description: 'Shows everything in atomic detail with Ball & Stick.'
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},
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params: function () { return (
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params: function () { return (tslib_1.__assign(tslib_1.__assign({}, CommonParams), { showCarbohydrateSymbol: param_definition_1.ParamDefinition.Boolean(false) })); },
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return
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return tslib_1.__awaiter(this, void 0, void 0, function () {
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var structureCell, components, structure, highElementCount, lowResidueElementRatio, m, bondsGiven, atomicType, showCarbohydrateSymbol, _g, _h, _j, _k, update, builder, typeParams, color, ballAndStickColor, colorParams, representations;
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return
|
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return tslib_1.__generator(this, function (_o) {
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structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
|
|
@@ -426,7 +426,7 @@ var atomicDetail = StructureRepresentationPresetProvider({
|
|
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|
};
|
|
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|
if (showCarbohydrateSymbol) {
|
|
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Object.assign(representations, {
|
|
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|
-
snfg3d: builder.buildRepresentation(update, components.branched, { type: 'carbohydrate', typeParams:
|
|
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|
+
snfg3d: builder.buildRepresentation(update, components.branched, { type: 'carbohydrate', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), { alpha: 0.4, visuals: ['carbohydrate-symbol'] }), color: color }, { tag: 'snfg-3d' }),
|
|
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});
|
|
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|
}
|
|
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return [4 /*yield*/, update.commit({ revertOnError: true })];
|
|
@@ -447,13 +447,13 @@ var illustrative = StructureRepresentationPresetProvider({
|
|
|
447
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|
name: 'Illustrative', group: 'Miscellaneous',
|
|
448
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|
description: '...'
|
|
449
449
|
},
|
|
450
|
-
params: function () { return (
|
|
450
|
+
params: function () { return (tslib_1.__assign(tslib_1.__assign({}, CommonParams), { showCarbohydrateSymbol: param_definition_1.ParamDefinition.Boolean(false) })); },
|
|
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apply: function (ref, params, plugin) {
|
|
452
452
|
var _a, _b, _c, _d, _e;
|
|
453
|
-
return
|
|
453
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
454
454
|
var structureCell, components, structure, _f, update, builder, typeParams, color, representations;
|
|
455
455
|
var _g;
|
|
456
|
-
return
|
|
456
|
+
return tslib_1.__generator(this, function (_h) {
|
|
457
457
|
switch (_h.label) {
|
|
458
458
|
case 0:
|
|
459
459
|
structureCell = mol_state_1.StateObjectRef.resolveAndCheck(plugin.state.data, ref);
|
|
@@ -468,7 +468,7 @@ var illustrative = StructureRepresentationPresetProvider({
|
|
|
468
468
|
structure = structureCell.obj.data;
|
|
469
469
|
_f = reprBuilder(plugin, params, structure), update = _f.update, builder = _f.builder, typeParams = _f.typeParams, color = _f.color;
|
|
470
470
|
representations = {
|
|
471
|
-
all: builder.buildRepresentation(update, components.all, { type: 'spacefill', typeParams:
|
|
471
|
+
all: builder.buildRepresentation(update, components.all, { type: 'spacefill', typeParams: tslib_1.__assign(tslib_1.__assign({}, typeParams), { ignoreLight: true }), color: 'illustrative' }, { tag: 'all' }),
|
|
472
472
|
};
|
|
473
473
|
return [4 /*yield*/, update.commit({ revertOnError: true })];
|
|
474
474
|
case 2:
|
|
@@ -121,9 +121,9 @@ var StructureRepresentationBuilder = /** @class */ (function () {
|
|
|
121
121
|
return this.plugin.runTask(task);
|
|
122
122
|
};
|
|
123
123
|
StructureRepresentationBuilder.prototype.addRepresentation = function (structure, props, options) {
|
|
124
|
-
return
|
|
124
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
125
125
|
var repr, selector;
|
|
126
|
-
return
|
|
126
|
+
return tslib_1.__generator(this, function (_a) {
|
|
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|
switch (_a.label) {
|
|
128
128
|
case 0:
|
|
129
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|
repr = this.dataState.build();
|
|
@@ -30,9 +30,9 @@ var StructureBuilder = /** @class */ (function () {
|
|
|
30
30
|
configurable: true
|
|
31
31
|
});
|
|
32
32
|
StructureBuilder.prototype.parseTrajectoryData = function (data, format) {
|
|
33
|
-
return
|
|
33
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
34
34
|
var provider, trajectory;
|
|
35
|
-
return
|
|
35
|
+
return tslib_1.__generator(this, function (_a) {
|
|
36
36
|
switch (_a.label) {
|
|
37
37
|
case 0:
|
|
38
38
|
provider = typeof format === 'string' ? this.plugin.dataFormats.get(format) : format;
|
|
@@ -116,16 +116,16 @@ var StructureBuilder = /** @class */ (function () {
|
|
|
116
116
|
/** returns undefined if the component is empty/null */
|
|
117
117
|
StructureBuilder.prototype.tryCreateComponent = function (structure, params, key, tags) {
|
|
118
118
|
var _a, _b;
|
|
119
|
-
return
|
|
119
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
120
120
|
var state, root, keyTag, component, selector;
|
|
121
|
-
return
|
|
121
|
+
return tslib_1.__generator(this, function (_c) {
|
|
122
122
|
switch (_c.label) {
|
|
123
123
|
case 0:
|
|
124
124
|
state = this.dataState;
|
|
125
125
|
root = state.build().to(structure);
|
|
126
126
|
keyTag = "structure-component-".concat(key);
|
|
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127
|
component = root.applyOrUpdateTagged(keyTag, transforms_1.StateTransforms.Model.StructureComponent, params, {
|
|
128
|
-
tags: tags ?
|
|
128
|
+
tags: tags ? tslib_1.__spreadArray(tslib_1.__spreadArray([], tags, true), [keyTag], false) : [keyTag]
|
|
129
129
|
});
|
|
130
130
|
return [4 /*yield*/, component.commit()];
|
|
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|
case 1:
|
|
@@ -157,11 +157,11 @@ var StructureBuilder = /** @class */ (function () {
|
|
|
157
157
|
};
|
|
158
158
|
StructureBuilder.prototype.tryCreateComponentFromSelection = function (structure, selection, key, params) {
|
|
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159
|
var _this = this;
|
|
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|
-
return this.plugin.runTask(mol_task_1.Task.create('Query Component', function (taskCtx) { return
|
|
160
|
+
return this.plugin.runTask(mol_task_1.Task.create('Query Component', function (taskCtx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
|
|
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161
|
var _a, label, tags, structureData, transformParams, _b, _c, _d;
|
|
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|
var _e, _f;
|
|
163
163
|
var _g, _h;
|
|
164
|
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return
|
|
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|
+
return tslib_1.__generator(this, function (_j) {
|
|
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165
|
switch (_j.label) {
|
|
166
166
|
case 0:
|
|
167
167
|
_a = params || {}, label = _a.label, tags = _a.tags;
|
|
@@ -51,7 +51,7 @@ var PluginComponent = /** @class */ (function () {
|
|
|
51
51
|
}());
|
|
52
52
|
exports.PluginComponent = PluginComponent;
|
|
53
53
|
var StatefulPluginComponent = /** @class */ (function (_super) {
|
|
54
|
-
|
|
54
|
+
tslib_1.__extends(StatefulPluginComponent, _super);
|
|
55
55
|
function StatefulPluginComponent(initialState) {
|
|
56
56
|
var _this = _super.call(this) || this;
|
|
57
57
|
_this._state = initialState;
|