molstar 3.3.1 → 3.4.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +3 -0
- package/build/viewer/molstar.js +1 -1
- 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/cli/chem-comp-dict/create-saccharides.d.ts +7 -0
- package/lib/cli/chem-comp-dict/create-saccharides.js +67 -0
- 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 +8 -8
- 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/property.js +5 -5
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.js +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +1 -1
- 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 +3 -3
- 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.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.js +3 -3
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +3 -3
- 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.js +4 -4
- 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.js +3 -3
- 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/gaussian-density/cpu.js +4 -4
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density.js +4 -4
- package/lib/commonjs/mol-math/geometry/molecular-surface.js +8 -8
- package/lib/commonjs/mol-math/geometry/primitives/sphere3d.js +1 -1
- 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 +5 -5
- 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.js +3 -3
- 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 +4 -4
- 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
- package/lib/commonjs/mol-model-formats/structure/top.d.ts +16 -0
- package/lib/commonjs/mol-model-formats/structure/top.js +189 -0
- package/lib/commonjs/mol-model-formats/structure/trr.d.ts +9 -0
- package/lib/commonjs/mol-model-formats/structure/trr.js +46 -0
- package/lib/commonjs/mol-model-formats/structure/util.d.ts +2 -2
- package/lib/commonjs/mol-model-formats/structure/util.js +19 -20
- package/lib/commonjs/mol-model-formats/structure/xtc.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/xyz.js +2 -2
- package/lib/commonjs/mol-model-formats/volume/ccp4.js +2 -2
- package/lib/commonjs/mol-model-formats/volume/cube.js +2 -2
- package/lib/commonjs/mol-model-formats/volume/density-server.js +2 -2
- package/lib/commonjs/mol-model-formats/volume/dsn6.js +2 -2
- package/lib/commonjs/mol-model-formats/volume/dx.js +2 -2
- package/lib/commonjs/mol-model-props/common/custom-element-property.js +2 -2
- package/lib/commonjs/mol-model-props/common/custom-model-property.js +5 -5
- package/lib/commonjs/mol-model-props/common/custom-property.js +1 -1
- package/lib/commonjs/mol-model-props/common/custom-structure-property.js +6 -6
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley/area.js +2 -2
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley.js +5 -5
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area.js +4 -4
- package/lib/commonjs/mol-model-props/computed/chemistry/valence-model.js +3 -3
- package/lib/commonjs/mol-model-props/computed/helix-orientation.js +2 -2
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- package/lib/commonjs/servers/volume/pack/writer.js +2 -2
- package/lib/commonjs/servers/volume/pack.js +1 -1
- package/lib/commonjs/servers/volume/query.js +4 -4
- package/lib/commonjs/servers/volume/server/algebra/box.js +1 -1
- package/lib/commonjs/servers/volume/server/api.js +8 -8
- package/lib/commonjs/servers/volume/server/local-api.js +8 -8
- package/lib/commonjs/servers/volume/server/query/compose.js +8 -8
- package/lib/commonjs/servers/volume/server/query/execute.js +10 -10
- package/lib/commonjs/servers/volume/server/query/identify.js +2 -2
- package/lib/commonjs/servers/volume/server/web-api.js +7 -7
- package/lib/commonjs/servers/volume/server.js +2 -2
- package/lib/examples/alpha-orbitals/controls.js +2 -2
- package/lib/examples/basic-wrapper/controls.js +1 -1
- package/lib/examples/proteopedia-wrapper/ui/controls.js +1 -1
- package/lib/extensions/cellpack/model.js +4 -2
- package/lib/extensions/cellpack/state.js +2 -2
- package/lib/extensions/geo-export/ui.js +2 -2
- package/lib/extensions/model-export/ui.js +2 -2
- package/lib/extensions/mp4-export/ui.js +2 -2
- package/lib/extensions/rcsb/assembly-symmetry/ui.js +3 -3
- package/lib/extensions/zenodo/index.d.ts +7 -0
- package/lib/extensions/zenodo/index.js +32 -0
- package/lib/extensions/zenodo/ui.d.ts +61 -0
- package/lib/extensions/zenodo/ui.js +303 -0
- package/lib/mol-canvas3d/camera.js +2 -1
- package/lib/mol-canvas3d/helper/camera-helper.js +1 -1
- package/lib/mol-canvas3d/helper/handle-helper.js +1 -1
- package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/mol-geo/geometry/text/text-builder.js +2 -1
- package/lib/mol-gl/shader-code.js +2 -1
- package/lib/mol-gl/webgl/buffer.js +2 -3
- package/lib/mol-io/common/binary-cif/classifier.js +3 -2
- package/lib/mol-io/common/binary-cif/decoder.js +4 -3
- package/lib/mol-io/common/io-buffer.d.ts +206 -0
- package/lib/mol-io/common/io-buffer.js +405 -0
- package/lib/mol-io/common/netcdf/reader.d.ts +78 -0
- package/lib/mol-io/common/netcdf/reader.js +456 -0
- package/lib/mol-io/reader/cif/schema/mmcif.d.ts +1 -1
- package/lib/mol-io/reader/nctraj/parser.d.ts +18 -0
- package/lib/mol-io/reader/nctraj/parser.js +97 -0
- package/lib/mol-io/reader/prmtop/parser.d.ts +58 -0
- package/lib/mol-io/reader/prmtop/parser.js +168 -0
- package/lib/mol-io/reader/top/parser.d.ts +37 -0
- package/lib/mol-io/reader/top/parser.js +299 -0
- package/lib/mol-io/reader/trr/parser.d.ts +22 -0
- package/lib/mol-io/reader/trr/parser.js +142 -0
- package/lib/mol-io/writer/cif/encoder.js +2 -1
- package/lib/mol-model/sequence/sequence.js +2 -1
- package/lib/mol-model/structure/model/types/saccharides.d.ts +8 -0
- package/lib/mol-model/structure/model/types/saccharides.js +8 -0
- package/lib/mol-model/structure/structure/carbohydrates/constants.d.ts +1 -1
- package/lib/mol-model/structure/structure/carbohydrates/constants.js +6 -9
- package/lib/mol-model-formats/structure/basic/atomic.d.ts +1 -1
- package/lib/mol-model-formats/structure/basic/atomic.js +1 -14
- package/lib/mol-model-formats/structure/basic/parser.d.ts +1 -1
- package/lib/mol-model-formats/structure/basic/parser.js +1 -1
- package/lib/mol-model-formats/structure/basic/schema.d.ts +2 -2
- package/lib/mol-model-formats/structure/basic/schema.js +7 -2
- package/lib/mol-model-formats/structure/basic/util.d.ts +33 -2
- package/lib/mol-model-formats/structure/basic/util.js +24 -1
- package/lib/mol-model-formats/structure/cif-core.js +4 -4
- package/lib/mol-model-formats/structure/common/component.js +5 -1
- package/lib/mol-model-formats/structure/cube.js +3 -3
- package/lib/mol-model-formats/structure/gro.js +3 -1
- package/lib/mol-model-formats/structure/mmcif.d.ts +1 -1
- package/lib/mol-model-formats/structure/mmcif.js +4 -2
- package/lib/mol-model-formats/structure/mol.js +3 -3
- package/lib/mol-model-formats/structure/mol2.js +4 -4
- package/lib/mol-model-formats/structure/nctraj.d.ts +9 -0
- package/lib/mol-model-formats/structure/nctraj.js +56 -0
- package/lib/mol-model-formats/structure/pdb.d.ts +1 -1
- package/lib/mol-model-formats/structure/pdb.js +5 -3
- package/lib/mol-model-formats/structure/prmtop.d.ts +16 -0
- package/lib/mol-model-formats/structure/prmtop.js +144 -0
- package/lib/mol-model-formats/structure/property/symmetry.js +11 -1
- package/lib/mol-model-formats/structure/psf.js +3 -1
- package/lib/mol-model-formats/structure/top.d.ts +16 -0
- package/lib/mol-model-formats/structure/top.js +186 -0
- package/lib/mol-model-formats/structure/trr.d.ts +9 -0
- package/lib/mol-model-formats/structure/trr.js +42 -0
- package/lib/mol-model-formats/structure/util.d.ts +2 -2
- package/lib/mol-model-formats/structure/util.js +19 -20
- package/lib/mol-model-formats/structure/xyz.js +2 -2
- package/lib/mol-plugin/context.d.ts +2 -1
- package/lib/mol-plugin/context.js +4 -3
- package/lib/mol-plugin/spec.js +1 -1
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/actions/file.d.ts +1 -1
- package/lib/mol-plugin-state/actions/file.js +88 -55
- package/lib/mol-plugin-state/actions/structure.d.ts +11 -2
- package/lib/mol-plugin-state/actions/structure.js +174 -4
- package/lib/mol-plugin-state/actions/volume.js +3 -2
- 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
- package/lib/mol-plugin-state/formats/registry.js +13 -8
- package/lib/mol-plugin-state/formats/topology.d.ts +73 -0
- package/lib/mol-plugin-state/formats/topology.js +84 -0
- package/lib/mol-plugin-state/helpers/structure-component.js +2 -1
- package/lib/mol-plugin-state/manager/snapshots.js +4 -4
- package/lib/mol-plugin-state/objects.d.ts +47 -1
- package/lib/mol-plugin-state/objects.js +17 -1
- package/lib/mol-plugin-state/transforms/data.d.ts +6 -0
- package/lib/mol-plugin-state/transforms/data.js +61 -9
- package/lib/mol-plugin-state/transforms/model.d.ts +14 -2
- package/lib/mol-plugin-state/transforms/model.js +112 -3
- package/lib/mol-plugin-ui/base.js +1 -1
- 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
- package/lib/mol-plugin-ui/controls/line-graph/line-graph-component.js +1 -1
- package/lib/mol-plugin-ui/controls/parameters.js +51 -51
- package/lib/mol-plugin-ui/controls/screenshot.js +2 -2
- package/lib/mol-plugin-ui/controls/slider.js +5 -5
- package/lib/mol-plugin-ui/controls.js +7 -7
- package/lib/mol-plugin-ui/custom/volume.js +4 -4
- package/lib/mol-plugin-ui/left-panel.d.ts +8 -1
- package/lib/mol-plugin-ui/left-panel.js +33 -12
- package/lib/mol-plugin-ui/plugin.js +10 -10
- package/lib/mol-plugin-ui/sequence/sequence.js +1 -1
- package/lib/mol-plugin-ui/sequence.js +5 -5
- 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
- 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 +16 -16
- 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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return _jsxs(_Fragment, { children: [(!this.props.selectOnly && this.plugin.canvas3d) && _jsx(HelpGroup, __assign({ header: 'Moving in 3D' }, { children: _jsx(BindingsHelp, { bindings: this.plugin.canvas3d.props.trackball.bindings }) }), 'trackball'), _jsx(HelpGroup, __assign({ header: 'Mouse Controls' }, { children: _jsx(BindingsHelp, { bindings: interactionBindings }) }), 'interactions')] });
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useBehavior(helper === null || helper === void 0 ? void 0 : helper.behaviors.relativeCrop);
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|
96
96
|
if (!helper)
|
|
97
97
|
return null;
|
|
98
|
-
return _jsxs("div", __assign({ style: { width: '100%', height: '24px', marginTop: '8px' } }, { children: [_jsx(ToggleButton, { icon: CropOrginalSvg, title: 'Auto-crop', inline: true, isSelected: cropParams.auto, style: { background: 'transparent', float: 'left', width: 'auto', height: '24px', lineHeight: '24px' }, toggle: function () { return helper.toggleAutocrop(); }, label: 'Auto-crop ' + (cropParams.auto ? 'On' : 'Off') }
|
|
98
|
+
return _jsxs("div", __assign({ style: { width: '100%', height: '24px', marginTop: '8px' } }, { children: [_jsx(ToggleButton, { icon: CropOrginalSvg, title: 'Auto-crop', inline: true, isSelected: cropParams.auto, style: { background: 'transparent', float: 'left', width: 'auto', height: '24px', lineHeight: '24px' }, toggle: function () { return helper.toggleAutocrop(); }, label: 'Auto-crop ' + (cropParams.auto ? 'On' : 'Off') }), !cropParams.auto && _jsx(Button, { icon: CropSvg, title: 'Crop', style: { background: 'transparent', float: 'right', height: '24px', lineHeight: '24px', width: '24px', padding: '0' }, onClick: function () { return helper.autocrop(); } }), !cropParams.auto && !helper.isFullFrame && _jsx(Button, { icon: CropFreeSvg, title: 'Reset Crop', style: { background: 'transparent', float: 'right', height: '24px', lineHeight: '24px', width: '24px', padding: '0' }, onClick: function () { return helper.resetCrop(); } })] }));
|
|
99
99
|
}
|
|
@@ -33,7 +33,7 @@ var SimpleSettingsControl = /** @class */ (function (_super) {
|
|
|
33
33
|
SimpleSettingsControl.prototype.render = function () {
|
|
34
34
|
if (!this.plugin.canvas3d)
|
|
35
35
|
return null;
|
|
36
|
-
return _jsxs(_Fragment, { children: [_jsx(ParameterMappingControl, { mapping: SimpleSettingsMapping }
|
|
36
|
+
return _jsxs(_Fragment, { children: [_jsx(ParameterMappingControl, { mapping: SimpleSettingsMapping }), _jsx(ViewportHelpContent, {})] });
|
|
37
37
|
};
|
|
38
38
|
return SimpleSettingsControl;
|
|
39
39
|
}(PluginUIComponent));
|
|
@@ -63,15 +63,15 @@ var ViewportControls = /** @class */ (function (_super) {
|
|
|
63
63
|
};
|
|
64
64
|
ViewportControls.prototype.icon = function (icon, onClick, title, isOn) {
|
|
65
65
|
if (isOn === void 0) { isOn = true; }
|
|
66
|
-
return _jsx(IconButton, { svg: icon, toggleState: isOn, onClick: onClick, title: title, style: { background: 'transparent' } }
|
|
66
|
+
return _jsx(IconButton, { svg: icon, toggleState: isOn, onClick: onClick, title: title, style: { background: 'transparent' } });
|
|
67
67
|
};
|
|
68
68
|
ViewportControls.prototype.render = function () {
|
|
69
|
-
return _jsxs("div", __assign({ className: 'msp-viewport-controls', onMouseMove: this.onMouseMove }, { children: [_jsxs("div", __assign({ className: 'msp-viewport-controls-buttons' }, { children: [_jsxs("div", { children: [_jsx("div", { className: 'msp-semi-transparent-background' }
|
|
69
|
+
return _jsxs("div", __assign({ className: 'msp-viewport-controls', onMouseMove: this.onMouseMove }, { children: [_jsxs("div", __assign({ className: 'msp-viewport-controls-buttons' }, { children: [_jsxs("div", { children: [_jsx("div", { className: 'msp-semi-transparent-background' }), this.icon(AutorenewSvg, this.resetCamera, 'Reset Camera')] }), _jsxs("div", { children: [_jsx("div", { className: 'msp-semi-transparent-background' }), this.icon(CameraOutlinedSvg, this.toggleScreenshotExpanded, 'Screenshot / State Snapshot', this.state.isScreenshotExpanded)] }), _jsxs("div", { children: [_jsx("div", { className: 'msp-semi-transparent-background' }), this.plugin.config.get(PluginConfig.Viewport.ShowControls) && this.icon(BuildOutlinedSvg, this.toggleControls, 'Toggle Controls Panel', this.plugin.layout.state.showControls), this.plugin.config.get(PluginConfig.Viewport.ShowExpand) && this.icon(FullscreenSvg, this.toggleExpanded, 'Toggle Expanded Viewport', this.plugin.layout.state.isExpanded), this.plugin.config.get(PluginConfig.Viewport.ShowSettings) && this.icon(TuneSvg, this.toggleSettingsExpanded, 'Settings / Controls Info', this.state.isSettingsExpanded)] }), this.plugin.config.get(PluginConfig.Viewport.ShowSelectionMode) && _jsxs("div", { children: [_jsx("div", { className: 'msp-semi-transparent-background' }), _jsx(ToggleSelectionModeButton, {})] })] })), this.state.isScreenshotExpanded && _jsx("div", __assign({ className: 'msp-viewport-controls-panel' }, { children: _jsx(ControlGroup, __assign({ header: 'Screenshot / State', title: 'Click to close.', initialExpanded: true, hideExpander: true, hideOffset: true, onHeaderClick: this.toggleScreenshotExpanded, topRightIcon: CloseSvg, noTopMargin: true, childrenClassName: 'msp-viewport-controls-panel-controls' }, { children: _jsx(DownloadScreenshotControls, { close: this.toggleScreenshotExpanded }) })) })), this.state.isSettingsExpanded && _jsx("div", __assign({ className: 'msp-viewport-controls-panel' }, { children: _jsx(ControlGroup, __assign({ header: 'Settings / Controls Info', title: 'Click to close.', initialExpanded: true, hideExpander: true, hideOffset: true, onHeaderClick: this.toggleSettingsExpanded, topRightIcon: CloseSvg, noTopMargin: true, childrenClassName: 'msp-viewport-controls-panel-controls' }, { children: _jsx(SimpleSettingsControl, {}) })) }))] }));
|
|
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70
|
};
|
|
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71
|
return ViewportControls;
|
|
72
72
|
}(PluginUIComponent));
|
|
73
73
|
export { ViewportControls };
|
|
74
74
|
export var Logo = function () {
|
|
75
|
-
return _jsx("a", { className: 'msp-logo', href: 'https://molstar.org', target: '_blank' }
|
|
75
|
+
return _jsx("a", { className: 'msp-logo', href: 'https://molstar.org', target: '_blank' });
|
|
76
76
|
};
|
|
77
|
-
export var Viewport = function () { return _jsx(ViewportCanvas, { logo: Logo }
|
|
77
|
+
export var Viewport = function () { return _jsx(ViewportCanvas, { logo: Logo }); };
|
|
@@ -6,6 +6,7 @@
|
|
|
6
6
|
import { MonadicParser as P } from '../../mol-util/monadic-parser';
|
|
7
7
|
import { Expression } from './expression';
|
|
8
8
|
import { MolScriptBuilder as B } from './builder';
|
|
9
|
+
import { assertUnreachable } from '../../mol-util/type-helpers';
|
|
9
10
|
export function parseMolScript(input) {
|
|
10
11
|
return Language.parse(input);
|
|
11
12
|
}
|
|
@@ -59,15 +60,15 @@ var Language;
|
|
|
59
60
|
case '[': return B.core.type.list(withoutComments(expr.nodes).map(visitExpr));
|
|
60
61
|
case '{': return B.core.type.set(withoutComments(expr.nodes).map(visitExpr));
|
|
61
62
|
case '(': {
|
|
63
|
+
if (expr.nodes[0].kind === 'comment')
|
|
64
|
+
throw new Error('Invalid expression');
|
|
62
65
|
var head = visitExpr(expr.nodes[0]);
|
|
63
66
|
return Expression.Apply(head, getArgs(expr.nodes));
|
|
64
67
|
}
|
|
68
|
+
default: assertUnreachable(expr.bracket);
|
|
65
69
|
}
|
|
66
|
-
return 0;
|
|
67
|
-
}
|
|
68
|
-
default: {
|
|
69
|
-
throw new Error('should not happen');
|
|
70
70
|
}
|
|
71
|
+
default: assertUnreachable(expr);
|
|
71
72
|
}
|
|
72
73
|
}
|
|
73
74
|
function getArgs(nodes) {
|
|
@@ -98,6 +99,8 @@ var Language;
|
|
|
98
99
|
}
|
|
99
100
|
if (i >= _i)
|
|
100
101
|
throw new Error("There must be a value foolowed a named arg ':".concat(name_1, "'."));
|
|
102
|
+
if (nodes[i].kind === 'comment')
|
|
103
|
+
throw new Error('Invalid expression');
|
|
101
104
|
args[name_1] = visitExpr(nodes[i]);
|
|
102
105
|
if (isNaN(+name_1))
|
|
103
106
|
allNumeric = false;
|
|
@@ -5,8 +5,8 @@
|
|
|
5
5
|
*/
|
|
6
6
|
/// <reference types="node" />
|
|
7
7
|
declare const Scheduler: {
|
|
8
|
-
setImmediate: ((callback: (...args: any[]) => void, ...args: any[]) => number)
|
|
9
|
-
clearImmediate: ((handle: number) => void)
|
|
8
|
+
setImmediate: typeof setImmediate | ((callback: (...args: any[]) => void, ...args: any[]) => number);
|
|
9
|
+
clearImmediate: typeof clearImmediate | ((handle: number) => void);
|
|
10
10
|
immediatePromise(): Promise<void>;
|
|
11
11
|
delay<T>(timeout: number, value?: T | undefined): Promise<T>;
|
|
12
12
|
};
|
|
@@ -5,7 +5,7 @@
|
|
|
5
5
|
*/
|
|
6
6
|
import { __spreadArray } from "tslib";
|
|
7
7
|
function createImmediateActions() {
|
|
8
|
-
var
|
|
8
|
+
var thisGlobal = (function () {
|
|
9
9
|
var _window = typeof window !== 'undefined' && window;
|
|
10
10
|
var _self = typeof self !== 'undefined' && typeof WorkerGlobalScope !== 'undefined' && self instanceof WorkerGlobalScope && self;
|
|
11
11
|
var _global = typeof global !== 'undefined' && global;
|
|
@@ -65,14 +65,14 @@ function createImmediateActions() {
|
|
|
65
65
|
};
|
|
66
66
|
}
|
|
67
67
|
function canUsePostMessage() {
|
|
68
|
-
if (
|
|
68
|
+
if (thisGlobal && thisGlobal.postMessage && !thisGlobal.importScripts) {
|
|
69
69
|
var postMessageIsAsynchronous_1 = true;
|
|
70
|
-
var oldOnMessage =
|
|
71
|
-
|
|
70
|
+
var oldOnMessage = thisGlobal.onmessage;
|
|
71
|
+
thisGlobal.onmessage = function () {
|
|
72
72
|
postMessageIsAsynchronous_1 = false;
|
|
73
73
|
};
|
|
74
|
-
|
|
75
|
-
|
|
74
|
+
thisGlobal.postMessage('', '*');
|
|
75
|
+
thisGlobal.onmessage = oldOnMessage;
|
|
76
76
|
return postMessageIsAsynchronous_1;
|
|
77
77
|
}
|
|
78
78
|
}
|
|
@@ -82,7 +82,7 @@ function createImmediateActions() {
|
|
|
82
82
|
// * http://www.whatwg.org/specs/web-apps/current-work/multipage/comms.html#crossDocumentMessages
|
|
83
83
|
var messagePrefix = 'setImmediate$' + Math.random() + '$';
|
|
84
84
|
var onGlobalMessage = function (event) {
|
|
85
|
-
if (event.source ===
|
|
85
|
+
if (event.source === thisGlobal &&
|
|
86
86
|
typeof event.data === 'string' &&
|
|
87
87
|
event.data.indexOf(messagePrefix) === 0) {
|
|
88
88
|
runIfPresent(+event.data.slice(messagePrefix.length));
|
|
@@ -45,8 +45,8 @@ export function HydrophobicityColorTheme(ctx, props) {
|
|
|
45
45
|
var scale = ColorScale.create({
|
|
46
46
|
listOrName: props.list.colors,
|
|
47
47
|
domain: [max, min],
|
|
48
|
-
minLabel: '
|
|
49
|
-
maxLabel: '
|
|
48
|
+
minLabel: 'Hydrophilic',
|
|
49
|
+
maxLabel: 'Hydrophobic'
|
|
50
50
|
});
|
|
51
51
|
function color(location) {
|
|
52
52
|
var compId;
|
|
@@ -93,6 +93,7 @@ function getCompression(name) {
|
|
|
93
93
|
/\.zip$/i.test(name) ? DataCompressionMethod.Zip :
|
|
94
94
|
DataCompressionMethod.None;
|
|
95
95
|
}
|
|
96
|
+
var reFilterPath = /^(__MACOSX|.DS_Store)/;
|
|
96
97
|
function decompress(ctx, data, compression) {
|
|
97
98
|
return __awaiter(this, void 0, void 0, function () {
|
|
98
99
|
var _a, parsed, names;
|
|
@@ -111,7 +112,7 @@ function decompress(ctx, data, compression) {
|
|
|
111
112
|
case 3: return [4 /*yield*/, unzip(ctx, data.buffer)];
|
|
112
113
|
case 4:
|
|
113
114
|
parsed = _b.sent();
|
|
114
|
-
names = Object.keys(parsed);
|
|
115
|
+
names = Object.keys(parsed).filter(function (n) { return !reFilterPath.test(n); });
|
|
115
116
|
if (names.length !== 1)
|
|
116
117
|
throw new Error('can only decompress zip files with a single entry');
|
|
117
118
|
return [2 /*return*/, parsed[names[0]]];
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
2
|
+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
3
|
*
|
|
4
4
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
5
|
*/
|
|
@@ -11,8 +11,6 @@ export interface FileInfo {
|
|
|
11
11
|
ext: string;
|
|
12
12
|
base: string;
|
|
13
13
|
dir: string;
|
|
14
|
-
compressed: string | boolean;
|
|
15
|
-
binary: boolean;
|
|
16
14
|
protocol: string;
|
|
17
15
|
query: string;
|
|
18
16
|
src: FileInput;
|
|
@@ -1,16 +1,13 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
2
|
+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
3
|
*
|
|
4
4
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
5
|
*/
|
|
6
6
|
// TODO only support compressed files for which uncompression support is available???
|
|
7
7
|
// TODO store globally with decompression plugins?
|
|
8
8
|
var compressedExtList = ['gz', 'zip'];
|
|
9
|
-
// TODO store globally with parser plugins?
|
|
10
|
-
var binaryExtList = ['bcif', 'ccp4', 'dcd'];
|
|
11
9
|
export function getFileInfo(file) {
|
|
12
10
|
var path;
|
|
13
|
-
var compressed;
|
|
14
11
|
var protocol = '';
|
|
15
12
|
if (file instanceof File) {
|
|
16
13
|
path = file.name;
|
|
@@ -35,15 +32,10 @@ export function getFileInfo(file) {
|
|
|
35
32
|
}
|
|
36
33
|
var dir = path.substring(0, path.lastIndexOf('/') + 1);
|
|
37
34
|
if (compressedExtList.includes(ext)) {
|
|
38
|
-
compressed = ext;
|
|
39
35
|
var n = path.length - ext.length - 1;
|
|
40
36
|
ext = (path.substr(0, n).split('.').pop() || '').toLowerCase();
|
|
41
37
|
var m = base.length - ext.length - 1;
|
|
42
38
|
base = base.substr(0, m);
|
|
43
39
|
}
|
|
44
|
-
|
|
45
|
-
compressed = false;
|
|
46
|
-
}
|
|
47
|
-
var binary = binaryExtList.includes(ext);
|
|
48
|
-
return { path: path, name: name, ext: ext, base: base, dir: dir, compressed: compressed, binary: binary, protocol: protocol, query: query, src: file };
|
|
40
|
+
return { path: path, name: name, ext: ext, base: base, dir: dir, protocol: protocol, query: query, src: file };
|
|
49
41
|
}
|
package/lib/mol-util/index.d.ts
CHANGED
|
@@ -27,3 +27,4 @@ export declare const assign: (<T>(o: T, ...from: any[]) => T);
|
|
|
27
27
|
export declare const merge: (<T>(source: T, ...rest: Partial<T>[]) => T);
|
|
28
28
|
export declare function formatTime(d: Date): string;
|
|
29
29
|
export declare function formatProgress(p: Progress): string;
|
|
30
|
+
export declare function formatBytes(count: number): string;
|
package/lib/mol-util/index.js
CHANGED
|
@@ -200,3 +200,8 @@ export function formatProgress(p) {
|
|
|
200
200
|
var x = (100 * tp.current / tp.max).toFixed(2);
|
|
201
201
|
return "".concat(tp.message, " ").concat(x, "%");
|
|
202
202
|
}
|
|
203
|
+
export function formatBytes(count) {
|
|
204
|
+
var units = ['B', 'KB', 'MB', 'GB', 'TB', 'PB', 'EB', 'ZB', 'YB'];
|
|
205
|
+
var i = Math.floor(Math.log(count) / Math.log(1024));
|
|
206
|
+
return "".concat((count / Math.pow(1024, i)).toFixed(2), " ").concat(units[i]);
|
|
207
|
+
}
|
|
@@ -7,6 +7,7 @@
|
|
|
7
7
|
* MIT License, Copyright (c) 2018 Photopea
|
|
8
8
|
*/
|
|
9
9
|
import { __awaiter, __generator } from "tslib";
|
|
10
|
+
import { assertUnreachable } from '../type-helpers';
|
|
10
11
|
import { _hufTree } from './huffman';
|
|
11
12
|
import { U, revCodes, makeCodes } from './util';
|
|
12
13
|
function DeflateContext(data, out, opos, lvl) {
|
|
@@ -262,7 +263,7 @@ function _writeBlock(BFINAL, lits, li, ebits, data, o0, l0, out, pos) {
|
|
|
262
263
|
pos = _codeTiny(dset, U.itree, out, pos);
|
|
263
264
|
}
|
|
264
265
|
else {
|
|
265
|
-
|
|
266
|
+
assertUnreachable(BTYPE);
|
|
266
267
|
}
|
|
267
268
|
var off = o0;
|
|
268
269
|
for (var si = 0; si < li; si += 2) {
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
2
|
+
* Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
3
|
*
|
|
4
4
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
5
|
*
|
|
@@ -9,6 +9,12 @@
|
|
|
9
9
|
* - added `ungzip`
|
|
10
10
|
*/
|
|
11
11
|
import { RuntimeContext, Task } from '../../mol-task';
|
|
12
|
+
export declare function Unzip(buf: ArrayBuffer, onlyNames?: boolean): Task<{
|
|
13
|
+
[k: string]: Uint8Array | {
|
|
14
|
+
size: number;
|
|
15
|
+
csize: number;
|
|
16
|
+
};
|
|
17
|
+
}>;
|
|
12
18
|
export declare function unzip(runtime: RuntimeContext, buf: ArrayBuffer, onlyNames?: boolean): Promise<{
|
|
13
19
|
[k: string]: Uint8Array | {
|
|
14
20
|
size: number;
|
package/lib/mol-util/zip/zip.js
CHANGED
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
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-
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
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2
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+
* Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
3
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*
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|
4
4
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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5
5
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*
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|
@@ -14,6 +14,10 @@ import { crc, adler } from './checksum';
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14
14
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import { _inflate } from './inflate';
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|
15
15
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import { _deflateRaw } from './deflate';
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|
16
16
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import { Task } from '../../mol-task';
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|
17
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+
export function Unzip(buf, onlyNames) {
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18
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+
if (onlyNames === void 0) { onlyNames = false; }
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|
19
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+
return Task.create('Unzip', function (ctx) { return unzip(ctx, buf, onlyNames); });
|
|
20
|
+
}
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17
21
|
export function unzip(runtime, buf, onlyNames) {
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|
18
22
|
if (onlyNames === void 0) { onlyNames = false; }
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19
23
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return __awaiter(this, void 0, void 0, function () {
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|
@@ -53,7 +53,7 @@ declare const DefaultModelServerConfig: {
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53
53
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*
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54
54
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* /static query uses 'pdb-cif' and 'pdb-bcif' source names.
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55
55
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*/
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56
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-
sourceMap: ([string, string] | [string, string, "
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56
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+
sourceMap: ([string, string] | [string, string, "cif" | "bcif" | "cif.gz" | "bcif.gz"])[];
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57
57
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};
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export declare const ModelServerFetchFormats: readonly ["cif", "bcif", "cif.gz", "bcif.gz"];
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59
59
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export declare type ModelServerFetchFormats = (typeof ModelServerFetchFormats)[number];
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@@ -108,7 +108,7 @@ export declare const ModelServerConfig: {
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108
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*
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109
109
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* /static query uses 'pdb-cif' and 'pdb-bcif' source names.
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*/
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111
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-
sourceMap: ([string, string] | [string, string, "
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111
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+
sourceMap: ([string, string] | [string, string, "cif" | "bcif" | "cif.gz" | "bcif.gz"])[];
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112
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};
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113
113
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export declare const ModelServerConfigTemplate: ModelServerConfig;
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114
114
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export declare function configureServer(): void;
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package/package.json
CHANGED
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@@ -1,6 +1,6 @@
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1
1
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{
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2
2
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"name": "molstar",
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3
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-
"version": "3.
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3
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+
"version": "3.4.0",
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4
4
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"description": "A comprehensive macromolecular library.",
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5
5
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"homepage": "https://github.com/molstar/molstar#readme",
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6
6
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"repository": {
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@@ -94,38 +94,38 @@
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94
94
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"@graphql-codegen/add": "^3.1.1",
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95
95
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"@graphql-codegen/cli": "^2.6.2",
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|
96
96
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"@graphql-codegen/time": "^3.1.1",
|
|
97
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-
"@graphql-codegen/typescript": "^2.4.
|
|
97
|
+
"@graphql-codegen/typescript": "^2.4.7",
|
|
98
98
|
"@graphql-codegen/typescript-graphql-files-modules": "^2.1.1",
|
|
99
|
-
"@graphql-codegen/typescript-graphql-request": "^4.
|
|
100
|
-
"@graphql-codegen/typescript-operations": "^2.3.
|
|
99
|
+
"@graphql-codegen/typescript-graphql-request": "^4.4.2",
|
|
100
|
+
"@graphql-codegen/typescript-operations": "^2.3.4",
|
|
101
101
|
"@types/cors": "^2.8.12",
|
|
102
102
|
"@types/gl": "^4.1.0",
|
|
103
103
|
"@types/jest": "^27.4.1",
|
|
104
|
-
"@typescript-eslint/eslint-plugin": "^5.
|
|
105
|
-
"@typescript-eslint/parser": "^5.
|
|
104
|
+
"@typescript-eslint/eslint-plugin": "^5.14.0",
|
|
105
|
+
"@typescript-eslint/parser": "^5.14.0",
|
|
106
106
|
"benchmark": "^2.1.4",
|
|
107
107
|
"concurrently": "^7.0.0",
|
|
108
108
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"cpx2": "^4.2.0",
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109
109
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"crypto-browserify": "^3.12.0",
|
|
110
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-
"css-loader": "^6.
|
|
111
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-
"eslint": "^8.
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110
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+
"css-loader": "^6.7.1",
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111
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+
"eslint": "^8.11.0",
|
|
112
112
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"extra-watch-webpack-plugin": "^1.0.3",
|
|
113
113
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"file-loader": "^6.2.0",
|
|
114
114
|
"fs-extra": "^10.0.1",
|
|
115
115
|
"graphql": "^16.3.0",
|
|
116
116
|
"http-server": "^14.1.0",
|
|
117
117
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"jest": "^27.5.1",
|
|
118
|
-
"mini-css-extract-plugin": "^2.
|
|
118
|
+
"mini-css-extract-plugin": "^2.6.0",
|
|
119
119
|
"path-browserify": "^1.0.1",
|
|
120
120
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"raw-loader": "^4.0.2",
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121
121
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"sass": "^1.49.9",
|
|
122
122
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"sass-loader": "^12.6.0",
|
|
123
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-
"simple-git": "^3.
|
|
123
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+
"simple-git": "^3.3.0",
|
|
124
124
|
"stream-browserify": "^3.0.0",
|
|
125
125
|
"style-loader": "^3.3.1",
|
|
126
126
|
"ts-jest": "^27.1.3",
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127
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-
"typescript": "^4.
|
|
128
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-
"webpack": "^5.
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127
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+
"typescript": "^4.6.2",
|
|
128
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+
"webpack": "^5.70.0",
|
|
129
129
|
"webpack-cli": "^4.9.2"
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|
130
130
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},
|
|
131
131
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"dependencies": {
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|
@@ -135,8 +135,8 @@
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|
|
135
135
|
"@types/express": "^4.17.13",
|
|
136
136
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"@types/node": "^16.11.26",
|
|
137
137
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"@types/node-fetch": "^2.6.1",
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138
|
-
"@types/react": "^17.0.
|
|
139
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-
"@types/react-dom": "^17.0.
|
|
138
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+
"@types/react": "^17.0.40",
|
|
139
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+
"@types/react-dom": "^17.0.13",
|
|
140
140
|
"@types/swagger-ui-dist": "3.30.1",
|
|
141
141
|
"argparse": "^2.0.1",
|
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142
142
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"body-parser": "^1.19.2",
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@@ -147,8 +147,8 @@
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147
147
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"immer": "^9.0.12",
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|
148
148
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"immutable": "^4.0.0",
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149
149
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"node-fetch": "^2.6.7",
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150
|
-
"rxjs": "^7.5.
|
|
151
|
-
"swagger-ui-dist": "^4.
|
|
150
|
+
"rxjs": "^7.5.5",
|
|
151
|
+
"swagger-ui-dist": "^4.6.2",
|
|
152
152
|
"tslib": "^2.3.1",
|
|
153
153
|
"util.promisify": "^1.1.1",
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154
154
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"xhr2": "^0.2.1"
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@@ -1,64 +0,0 @@
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|
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1
|
-
"use strict";
|
|
2
|
-
/**
|
|
3
|
-
* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
|
-
*
|
|
5
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
6
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
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|
9
|
-
exports.BuiltInStructureFormats = exports.XtcProvider = exports.DcdProvider = exports.PsfProvider = exports.StructureFormatCategory = void 0;
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|
10
|
-
var tslib_1 = require("tslib");
|
|
11
|
-
var transforms_1 = require("../transforms");
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|
12
|
-
var provider_1 = require("./provider");
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|
13
|
-
exports.StructureFormatCategory = 'Structure';
|
|
14
|
-
exports.PsfProvider = (0, provider_1.DataFormatProvider)({
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|
15
|
-
label: 'PSF',
|
|
16
|
-
description: 'PSF',
|
|
17
|
-
category: exports.StructureFormatCategory,
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|
18
|
-
stringExtensions: ['psf'],
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|
19
|
-
parse: function (plugin, data) { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
|
|
20
|
-
var format, topology;
|
|
21
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
22
|
-
switch (_a.label) {
|
|
23
|
-
case 0:
|
|
24
|
-
format = plugin.state.data.build()
|
|
25
|
-
.to(data)
|
|
26
|
-
.apply(transforms_1.StateTransforms.Data.ParsePsf, {}, { state: { isGhost: true } });
|
|
27
|
-
topology = format.apply(transforms_1.StateTransforms.Model.TopologyFromPsf);
|
|
28
|
-
return [4 /*yield*/, format.commit()];
|
|
29
|
-
case 1:
|
|
30
|
-
_a.sent();
|
|
31
|
-
return [2 /*return*/, { format: format.selector, topology: topology.selector }];
|
|
32
|
-
}
|
|
33
|
-
});
|
|
34
|
-
}); }
|
|
35
|
-
});
|
|
36
|
-
exports.DcdProvider = (0, provider_1.DataFormatProvider)({
|
|
37
|
-
label: 'DCD',
|
|
38
|
-
description: 'DCD',
|
|
39
|
-
category: exports.StructureFormatCategory,
|
|
40
|
-
binaryExtensions: ['dcd'],
|
|
41
|
-
parse: function (plugin, data) {
|
|
42
|
-
var coordinates = plugin.state.data.build()
|
|
43
|
-
.to(data)
|
|
44
|
-
.apply(transforms_1.StateTransforms.Model.CoordinatesFromDcd);
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|
45
|
-
return coordinates.commit();
|
|
46
|
-
}
|
|
47
|
-
});
|
|
48
|
-
exports.XtcProvider = (0, provider_1.DataFormatProvider)({
|
|
49
|
-
label: 'XTC',
|
|
50
|
-
description: 'XTC',
|
|
51
|
-
category: exports.StructureFormatCategory,
|
|
52
|
-
binaryExtensions: ['xtc'],
|
|
53
|
-
parse: function (plugin, data) {
|
|
54
|
-
var coordinates = plugin.state.data.build()
|
|
55
|
-
.to(data)
|
|
56
|
-
.apply(transforms_1.StateTransforms.Model.CoordinatesFromXtc);
|
|
57
|
-
return coordinates.commit();
|
|
58
|
-
}
|
|
59
|
-
});
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|
60
|
-
exports.BuiltInStructureFormats = [
|
|
61
|
-
['psf', exports.PsfProvider],
|
|
62
|
-
['dcd', exports.DcdProvider],
|
|
63
|
-
['xtc', exports.XtcProvider],
|
|
64
|
-
];
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|
@@ -1,61 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
-
*
|
|
4
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
5
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
|
-
*/
|
|
7
|
-
import { __awaiter, __generator } from "tslib";
|
|
8
|
-
import { StateTransforms } from '../transforms';
|
|
9
|
-
import { DataFormatProvider } from './provider';
|
|
10
|
-
export var StructureFormatCategory = 'Structure';
|
|
11
|
-
export var PsfProvider = DataFormatProvider({
|
|
12
|
-
label: 'PSF',
|
|
13
|
-
description: 'PSF',
|
|
14
|
-
category: StructureFormatCategory,
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|
15
|
-
stringExtensions: ['psf'],
|
|
16
|
-
parse: function (plugin, data) { return __awaiter(void 0, void 0, void 0, function () {
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|
17
|
-
var format, topology;
|
|
18
|
-
return __generator(this, function (_a) {
|
|
19
|
-
switch (_a.label) {
|
|
20
|
-
case 0:
|
|
21
|
-
format = plugin.state.data.build()
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|
22
|
-
.to(data)
|
|
23
|
-
.apply(StateTransforms.Data.ParsePsf, {}, { state: { isGhost: true } });
|
|
24
|
-
topology = format.apply(StateTransforms.Model.TopologyFromPsf);
|
|
25
|
-
return [4 /*yield*/, format.commit()];
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|
26
|
-
case 1:
|
|
27
|
-
_a.sent();
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|
28
|
-
return [2 /*return*/, { format: format.selector, topology: topology.selector }];
|
|
29
|
-
}
|
|
30
|
-
});
|
|
31
|
-
}); }
|
|
32
|
-
});
|
|
33
|
-
export var DcdProvider = DataFormatProvider({
|
|
34
|
-
label: 'DCD',
|
|
35
|
-
description: 'DCD',
|
|
36
|
-
category: StructureFormatCategory,
|
|
37
|
-
binaryExtensions: ['dcd'],
|
|
38
|
-
parse: function (plugin, data) {
|
|
39
|
-
var coordinates = plugin.state.data.build()
|
|
40
|
-
.to(data)
|
|
41
|
-
.apply(StateTransforms.Model.CoordinatesFromDcd);
|
|
42
|
-
return coordinates.commit();
|
|
43
|
-
}
|
|
44
|
-
});
|
|
45
|
-
export var XtcProvider = DataFormatProvider({
|
|
46
|
-
label: 'XTC',
|
|
47
|
-
description: 'XTC',
|
|
48
|
-
category: StructureFormatCategory,
|
|
49
|
-
binaryExtensions: ['xtc'],
|
|
50
|
-
parse: function (plugin, data) {
|
|
51
|
-
var coordinates = plugin.state.data.build()
|
|
52
|
-
.to(data)
|
|
53
|
-
.apply(StateTransforms.Model.CoordinatesFromXtc);
|
|
54
|
-
return coordinates.commit();
|
|
55
|
-
}
|
|
56
|
-
});
|
|
57
|
-
export var BuiltInStructureFormats = [
|
|
58
|
-
['psf', PsfProvider],
|
|
59
|
-
['dcd', DcdProvider],
|
|
60
|
-
['xtc', XtcProvider],
|
|
61
|
-
];
|