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/box3d.js +2 -1
- package/lib/mol-math/geometry/primitives/sphere3d.js +12 -6
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- 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/structure/structure/structure.js +4 -1
- package/lib/mol-model/structure/structure/unit/bonds/inter-compute.d.ts +1 -0
- package/lib/mol-model/structure/structure/unit/bonds/inter-compute.js +4 -2
- package/lib/mol-model/structure/structure/unit.js +1 -18
- 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
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- 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-model-props/computed/representations/interactions-inter-unit-cylinder.js +9 -3
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +10 -5
- package/lib/mol-model-props/integrative/cross-link-restraint/representation.js +10 -1
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- 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/root-structure.js +1 -1
- 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
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- 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/skin/base/base.scss +32 -32
- package/lib/mol-plugin-ui/skin/base/components/controls-base.scss +333 -333
- package/lib/mol-plugin-ui/skin/base/components/controls.scss +418 -418
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- package/lib/mol-plugin-ui/skin/base/components/line-graph.scss +67 -67
- package/lib/mol-plugin-ui/skin/base/components/log.scss +100 -100
- package/lib/mol-plugin-ui/skin/base/components/misc.scss +643 -643
- package/lib/mol-plugin-ui/skin/base/components/sequence.scss +125 -125
- package/lib/mol-plugin-ui/skin/base/components/slider.scss +165 -165
- package/lib/mol-plugin-ui/skin/base/components/tasks.scss +99 -99
- package/lib/mol-plugin-ui/skin/base/components/toast.scss +83 -83
- package/lib/mol-plugin-ui/skin/base/components/transformer.scss +163 -163
- package/lib/mol-plugin-ui/skin/base/components/viewport.scss +128 -128
- package/lib/mol-plugin-ui/skin/base/layout/common.scss +71 -71
- package/lib/mol-plugin-ui/skin/base/layout/controls-landscape.scss +89 -89
- package/lib/mol-plugin-ui/skin/base/layout/controls-outside.scss +98 -98
- package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
- package/lib/mol-plugin-ui/skin/base/layout.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/logo.scss +12 -12
- package/lib/mol-plugin-ui/skin/base/normalize.scss +209 -209
- 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
- package/lib/mol-repr/structure/visual/bond-intra-unit-cylinder.js +16 -6
- 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
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- package/lib/mol-repr/structure/visual/util/element.js +36 -2
- package/lib/mol-repr/structure/visual/util/link.d.ts +13 -3
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- 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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|
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gv = (0, isosurface_1.extractIsosurface)(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.gridTexScale, densityTextureData.transform, isoLevel, false, true, axisOrder, buffer === null || buffer === void 0 ? void 0 : buffer.vertex, buffer === null || buffer === void 0 ? void 0 : buffer.group, buffer === null || buffer === void 0 ? void 0 : buffer.normal);
|
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|
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|
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@@ -1,6 +1,6 @@
|
|
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1
1
|
"use strict";
|
|
2
2
|
/**
|
|
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|
-
* Copyright (c) 2018-
|
|
3
|
+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
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|
*
|
|
5
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|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
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6
|
*/
|
|
@@ -14,17 +14,16 @@ var algorithm_1 = require("../../../mol-geo/util/marching-cubes/algorithm");
|
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|
var units_visual_1 = require("../units-visual");
|
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|
var element_1 = require("./util/element");
|
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|
var geometry_1 = require("../../../mol-math/geometry");
|
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|
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var common_1 = require("./util/common");
|
|
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|
function createGaussianWireframe(ctx, unit, structure, theme, props, lines) {
|
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return
|
|
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var smoothness, _a, transform, field, idField, params, wireframe, sphere;
|
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return
|
|
18
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
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|
+
var smoothness, _a, transform, field, idField, maxRadius, params, wireframe, sphere;
|
|
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|
+
return tslib_1.__generator(this, function (_b) {
|
|
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|
switch (_b.label) {
|
|
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|
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|
|
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|
smoothness = props.smoothness;
|
|
25
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|
return [4 /*yield*/, (0, gaussian_1.computeUnitGaussianDensity)(structure, unit, theme.size, props).runInContext(ctx.runtime)];
|
|
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|
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|
|
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|
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_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField;
|
|
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|
+
_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField, maxRadius = _a.maxRadius;
|
|
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|
params = {
|
|
29
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|
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|
|
30
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|
scalarField: field,
|
|
@@ -34,14 +33,14 @@ function createGaussianWireframe(ctx, unit, structure, theme, props, lines) {
|
|
|
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|
case 2:
|
|
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|
wireframe = _b.sent();
|
|
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|
lines_1.Lines.transform(wireframe, transform);
|
|
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|
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sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere,
|
|
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|
+
sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere, maxRadius);
|
|
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|
wireframe.setBoundingSphere(sphere);
|
|
39
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|
return [2 /*return*/, wireframe];
|
|
40
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|
}
|
|
41
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|
});
|
|
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41
|
});
|
|
43
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|
}
|
|
44
|
-
exports.GaussianWireframeParams =
|
|
43
|
+
exports.GaussianWireframeParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsLinesParams), gaussian_1.GaussianDensityParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(3, { min: 0, max: 10, step: 0.1 }), lineSizeAttenuation: param_definition_1.ParamDefinition.Boolean(false), ignoreHydrogens: param_definition_1.ParamDefinition.Boolean(false), includeParent: param_definition_1.ParamDefinition.Boolean(false, { isHidden: true }) });
|
|
45
44
|
function GaussianWireframeVisual(materialId) {
|
|
46
45
|
return (0, units_visual_1.UnitsLinesVisual)({
|
|
47
46
|
defaultProps: param_definition_1.ParamDefinition.getDefaultValues(exports.GaussianWireframeParams),
|
|
@@ -16,7 +16,7 @@ var element_1 = require("./util/element");
|
|
|
16
16
|
var names_1 = require("../../../mol-util/color/names");
|
|
17
17
|
var linear_algebra_1 = require("../../../mol-math/linear-algebra");
|
|
18
18
|
var boundary_helper_1 = require("../../../mol-math/geometry/boundary-helper");
|
|
19
|
-
exports.LabelTextParams =
|
|
19
|
+
exports.LabelTextParams = tslib_1.__assign(tslib_1.__assign({}, complex_visual_1.ComplexTextParams), { background: param_definition_1.ParamDefinition.Boolean(false), backgroundMargin: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 1, step: 0.01 }), backgroundColor: param_definition_1.ParamDefinition.Color(names_1.ColorNames.black), backgroundOpacity: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0, max: 1, step: 0.01 }), borderWidth: param_definition_1.ParamDefinition.Numeric(0.25, { min: 0, max: 0.5, step: 0.01 }), level: param_definition_1.ParamDefinition.Select('residue', [['chain', 'Chain'], ['residue', 'Residue'], ['element', 'Element']], { isEssential: true }), chainScale: param_definition_1.ParamDefinition.Numeric(10, { min: 0, max: 20, step: 0.1 }), residueScale: param_definition_1.ParamDefinition.Numeric(1, { min: 0, max: 20, step: 0.1 }), elementScale: param_definition_1.ParamDefinition.Numeric(0.5, { min: 0, max: 20, step: 0.1 }) });
|
|
20
20
|
function LabelTextVisual(materialId) {
|
|
21
21
|
return (0, complex_visual_1.ComplexTextVisual)({
|
|
22
22
|
defaultProps: param_definition_1.ParamDefinition.getDefaultValues(exports.LabelTextParams),
|
|
@@ -18,16 +18,16 @@ var common_1 = require("./util/common");
|
|
|
18
18
|
var geometry_1 = require("../../../mol-math/geometry");
|
|
19
19
|
var color_smoothing_1 = require("../../../mol-geo/geometry/mesh/color-smoothing");
|
|
20
20
|
var base_1 = require("../../../mol-geo/geometry/base");
|
|
21
|
-
exports.MolecularSurfaceMeshParams =
|
|
21
|
+
exports.MolecularSurfaceMeshParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), molecular_surface_1.MolecularSurfaceCalculationParams), common_1.CommonSurfaceParams), base_1.ColorSmoothingParams);
|
|
22
22
|
//
|
|
23
23
|
function createMolecularSurfaceMesh(ctx, unit, structure, theme, props, mesh) {
|
|
24
|
-
return
|
|
25
|
-
var _a, transform, field, idField, resolution, params, surface, iterations, sphere;
|
|
26
|
-
return
|
|
24
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
25
|
+
var _a, transform, field, idField, resolution, maxRadius, params, surface, iterations, sphere;
|
|
26
|
+
return tslib_1.__generator(this, function (_b) {
|
|
27
27
|
switch (_b.label) {
|
|
28
28
|
case 0: return [4 /*yield*/, (0, molecular_surface_2.computeUnitMolecularSurface)(structure, unit, theme.size, props).runInContext(ctx.runtime)];
|
|
29
29
|
case 1:
|
|
30
|
-
_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField, resolution = _a.resolution;
|
|
30
|
+
_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField, resolution = _a.resolution, maxRadius = _a.maxRadius;
|
|
31
31
|
params = {
|
|
32
32
|
isoLevel: props.probeRadius,
|
|
33
33
|
scalarField: field,
|
|
@@ -43,7 +43,7 @@ function createMolecularSurfaceMesh(ctx, unit, structure, theme, props, mesh) {
|
|
|
43
43
|
mesh_1.Mesh.transform(surface, transform);
|
|
44
44
|
if (ctx.webgl && !ctx.webgl.isWebGL2)
|
|
45
45
|
mesh_1.Mesh.uniformTriangleGroup(surface);
|
|
46
|
-
sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere,
|
|
46
|
+
sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere, maxRadius);
|
|
47
47
|
surface.setBoundingSphere(sphere);
|
|
48
48
|
surface.meta.resolution = resolution;
|
|
49
49
|
return [2 /*return*/, surface];
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
/**
|
|
3
|
-
* Copyright (c) 2019-
|
|
3
|
+
* Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
4
|
*
|
|
5
5
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
6
|
*/
|
|
@@ -16,16 +16,16 @@ var algorithm_1 = require("../../../mol-geo/util/marching-cubes/algorithm");
|
|
|
16
16
|
var element_1 = require("./util/element");
|
|
17
17
|
var common_1 = require("./util/common");
|
|
18
18
|
var geometry_1 = require("../../../mol-math/geometry");
|
|
19
|
-
exports.MolecularSurfaceWireframeParams =
|
|
19
|
+
exports.MolecularSurfaceWireframeParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsLinesParams), molecular_surface_1.MolecularSurfaceCalculationParams), common_1.CommonSurfaceParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(1.5, { min: 0, max: 10, step: 0.1 }) });
|
|
20
20
|
//
|
|
21
21
|
function createMolecularSurfaceWireframe(ctx, unit, structure, theme, props, lines) {
|
|
22
|
-
return
|
|
23
|
-
var _a, transform, field, idField, params, wireframe, sphere;
|
|
24
|
-
return
|
|
22
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
23
|
+
var _a, transform, field, idField, maxRadius, params, wireframe, sphere;
|
|
24
|
+
return tslib_1.__generator(this, function (_b) {
|
|
25
25
|
switch (_b.label) {
|
|
26
26
|
case 0: return [4 /*yield*/, (0, molecular_surface_2.computeUnitMolecularSurface)(structure, unit, theme.size, props).runInContext(ctx.runtime)];
|
|
27
27
|
case 1:
|
|
28
|
-
_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField;
|
|
28
|
+
_a = _b.sent(), transform = _a.transform, field = _a.field, idField = _a.idField, maxRadius = _a.maxRadius;
|
|
29
29
|
params = {
|
|
30
30
|
isoLevel: props.probeRadius,
|
|
31
31
|
scalarField: field,
|
|
@@ -35,7 +35,7 @@ function createMolecularSurfaceWireframe(ctx, unit, structure, theme, props, lin
|
|
|
35
35
|
case 2:
|
|
36
36
|
wireframe = _b.sent();
|
|
37
37
|
lines_1.Lines.transform(wireframe, transform);
|
|
38
|
-
sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere,
|
|
38
|
+
sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere, maxRadius);
|
|
39
39
|
wireframe.setBoundingSphere(sphere);
|
|
40
40
|
return [2 /*return*/, wireframe];
|
|
41
41
|
}
|
|
@@ -130,7 +130,7 @@ function createNucleotideBlockMesh(ctx, unit, structure, theme, props, mesh) {
|
|
|
130
130
|
m.setBoundingSphere(sphere);
|
|
131
131
|
return m;
|
|
132
132
|
}
|
|
133
|
-
exports.NucleotideBlockParams =
|
|
133
|
+
exports.NucleotideBlockParams = tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), exports.NucleotideBlockMeshParams);
|
|
134
134
|
function NucleotideBlockVisual(materialId) {
|
|
135
135
|
return (0, units_visual_1.UnitsMeshVisual)({
|
|
136
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exports.OrientationEllipsoidMeshParams = tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(1, { min: 0, max: 2, step: 0.1 }), detail: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 3, step: 1 }, base_1.BaseGeometry.CustomQualityParamInfo) });
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exports.PolymerBackboneCylinderParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), units_visual_1.UnitsCylindersParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), radialSegments: param_definition_1.ParamDefinition.Numeric(16, { min: 2, max: 56, step: 2 }, base_1.BaseGeometry.CustomQualityParamInfo), tryUseImpostor: param_definition_1.ParamDefinition.Boolean(true) });
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exports.PolymerBackboneSphereParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), units_visual_1.UnitsSpheresParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), detail: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 3, step: 1 }, base_1.BaseGeometry.CustomQualityParamInfo), tryUseImpostor: param_definition_1.ParamDefinition.Boolean(true) });
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@@ -24,9 +24,9 @@ exports.BondParams = {
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+
exports.BondCylinderParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, link_1.LinkCylinderParams), exports.BondParams), { adjustCylinderLength: param_definition_1.ParamDefinition.Boolean(false, { description: 'Shorten cylinders to reduce overlap with spheres. Useful for for transparent bonds. Not working well with aromatic bonds.' }) });
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|
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exports.BondLineParams =
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exports.BondLineParams = tslib_1.__assign(tslib_1.__assign({}, link_1.LinkLineParams), exports.BondParams);
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|
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@@ -1,5 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2018-
|
|
2
|
+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
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|
*
|
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4
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|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
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|
*/
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|
@@ -85,5 +85,3 @@ export declare function getStructureConformationAndRadius(structure: Structure,
|
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export declare function isHydrogen(unit: Unit, element: ElementIndex): boolean;
|
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export declare function isH(atomicNumber: ArrayLike<number>, element: ElementIndex): boolean;
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export declare function isTrace(unit: Unit, element: ElementIndex): boolean;
|
|
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|
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export declare function getUnitExtraRadius(unit: Unit): number;
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|
89
|
-
export declare function getStructureExtraRadius(structure: Structure): number;
|
|
@@ -1,11 +1,11 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
/**
|
|
3
|
-
* Copyright (c) 2018-
|
|
3
|
+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
4
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|
*
|
|
5
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|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
6
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|
*/
|
|
7
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|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
8
|
-
exports.
|
|
8
|
+
exports.isTrace = exports.isH = exports.isHydrogen = exports.getStructureConformationAndRadius = exports.getUnitConformationAndRadius = exports.DefaultCommonSurfaceProps = exports.CommonSurfaceParams = exports.getConformation = exports.ensureReasonableResolution = exports.getVolumeSliceInfo = exports.includesUnitKind = exports.UnitKindOptions = exports.UnitKindInfo = exports.createUnitsTransform = exports.getAltResidueLociFromId = exports.getAltResidueLoci = exports.getResidueLoci = void 0;
|
|
9
9
|
var tslib_1 = require("tslib");
|
|
10
10
|
var structure_1 = require("../../../../mol-model/structure");
|
|
11
11
|
var linear_algebra_1 = require("../../../../mol-math/linear-algebra");
|
|
@@ -123,7 +123,7 @@ function ensureReasonableResolution(box, props, maxCells) {
|
|
|
123
123
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if (maxCells === void 0) { maxCells = DefaultMaxCells; }
|
|
124
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var _a = getVolumeSliceInfo(box, props.resolution, maxCells), area = _a.area, areaCells = _a.areaCells, maxAreaCells = _a.maxAreaCells;
|
|
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|
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|
|
126
|
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return
|
|
126
|
+
return tslib_1.__assign(tslib_1.__assign({}, props), { resolution: resolution });
|
|
127
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|
}
|
|
128
128
|
exports.ensureReasonableResolution = ensureReasonableResolution;
|
|
129
129
|
function getConformation(unit) {
|
|
@@ -289,28 +289,3 @@ function isTrace(unit, element) {
|
|
|
289
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|
return false;
|
|
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|
}
|
|
291
291
|
exports.isTrace = isTrace;
|
|
292
|
-
function getUnitExtraRadius(unit) {
|
|
293
|
-
if (structure_1.Unit.isAtomic(unit))
|
|
294
|
-
return 4;
|
|
295
|
-
var max = 0;
|
|
296
|
-
var elements = unit.elements;
|
|
297
|
-
var r = unit.conformation.r;
|
|
298
|
-
for (var i = 0, _i = elements.length; i < _i; i++) {
|
|
299
|
-
var _r = r(elements[i]);
|
|
300
|
-
if (_r > max)
|
|
301
|
-
max = _r;
|
|
302
|
-
}
|
|
303
|
-
return max + 1;
|
|
304
|
-
}
|
|
305
|
-
exports.getUnitExtraRadius = getUnitExtraRadius;
|
|
306
|
-
function getStructureExtraRadius(structure) {
|
|
307
|
-
var max = 0;
|
|
308
|
-
for (var _a = 0, _b = structure.unitSymmetryGroups; _a < _b.length; _a++) {
|
|
309
|
-
var ug = _b[_a];
|
|
310
|
-
var r = getUnitExtraRadius(ug.units[0]);
|
|
311
|
-
if (r > max)
|
|
312
|
-
max = r;
|
|
313
|
-
}
|
|
314
|
-
return max;
|
|
315
|
-
}
|
|
316
|
-
exports.getStructureExtraRadius = getStructureExtraRadius;
|
|
@@ -20,6 +20,8 @@ var spheres_1 = require("../../../../mol-geo/geometry/spheres/spheres");
|
|
|
20
20
|
var spheres_builder_1 = require("../../../../mol-geo/geometry/spheres/spheres-builder");
|
|
21
21
|
var common_1 = require("./common");
|
|
22
22
|
var geometry_1 = require("../../../../mol-math/geometry");
|
|
23
|
+
// avoiding namespace lookup improved performance in Chrome (Aug 2020)
|
|
24
|
+
var v3add = linear_algebra_1.Vec3.add;
|
|
23
25
|
function makeElementIgnoreTest(structure, unit, props) {
|
|
24
26
|
var ignoreHydrogens = props.ignoreHydrogens, traceOnly = props.traceOnly;
|
|
25
27
|
var atomicNumber = unit.model.atomicHierarchy.derived.atom.atomicNumber;
|
|
@@ -52,20 +54,36 @@ function createElementSphereMesh(ctx, unit, structure, theme, props, mesh) {
|
|
|
52
54
|
var ignore = makeElementIgnoreTest(structure, unit, props);
|
|
53
55
|
var l = structure_1.StructureElement.Location.create(structure, unit);
|
|
54
56
|
var themeSize = theme.size.size;
|
|
57
|
+
var center = (0, linear_algebra_1.Vec3)();
|
|
55
58
|
var maxSize = 0;
|
|
59
|
+
var count = 0;
|
|
56
60
|
for (var i = 0; i < elementCount; i++) {
|
|
57
61
|
if (ignore && ignore(elements[i]))
|
|
58
62
|
continue;
|
|
59
63
|
l.element = elements[i];
|
|
60
64
|
pos(elements[i], v);
|
|
65
|
+
v3add(center, center, v);
|
|
66
|
+
count += 1;
|
|
61
67
|
builderState.currentGroup = i;
|
|
62
68
|
var size = themeSize(l);
|
|
63
69
|
if (size > maxSize)
|
|
64
70
|
maxSize = size;
|
|
65
71
|
(0, sphere_2.addSphere)(builderState, v, size * sizeFactor, detail);
|
|
66
72
|
}
|
|
73
|
+
var oldBoundingSphere = mesh ? geometry_1.Sphere3D.clone(mesh.boundingSphere) : undefined;
|
|
67
74
|
var m = mesh_builder_1.MeshBuilder.getMesh(builderState);
|
|
68
|
-
|
|
75
|
+
if (count === 0)
|
|
76
|
+
return m;
|
|
77
|
+
// re-use boundingSphere if it has not changed much
|
|
78
|
+
var boundingSphere;
|
|
79
|
+
linear_algebra_1.Vec3.scale(center, center, 1 / count);
|
|
80
|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
|
81
|
+
boundingSphere = oldBoundingSphere;
|
|
82
|
+
}
|
|
83
|
+
else {
|
|
84
|
+
boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), (childUnit !== null && childUnit !== void 0 ? childUnit : unit).boundary.sphere, maxSize * sizeFactor + 0.05);
|
|
85
|
+
}
|
|
86
|
+
m.setBoundingSphere(boundingSphere);
|
|
69
87
|
return m;
|
|
70
88
|
}
|
|
71
89
|
exports.createElementSphereMesh = createElementSphereMesh;
|
|
@@ -82,19 +100,35 @@ function createElementSphereImpostor(ctx, unit, structure, theme, props, spheres
|
|
|
82
100
|
var ignore = makeElementIgnoreTest(structure, unit, props);
|
|
83
101
|
var l = structure_1.StructureElement.Location.create(structure, unit);
|
|
84
102
|
var themeSize = theme.size.size;
|
|
103
|
+
var center = (0, linear_algebra_1.Vec3)();
|
|
85
104
|
var maxSize = 0;
|
|
105
|
+
var count = 0;
|
|
86
106
|
for (var i = 0; i < elementCount; i++) {
|
|
87
107
|
if (ignore === null || ignore === void 0 ? void 0 : ignore(elements[i]))
|
|
88
108
|
continue;
|
|
89
109
|
pos(elements[i], v);
|
|
90
110
|
builder.add(v[0], v[1], v[2], i);
|
|
111
|
+
v3add(center, center, v);
|
|
112
|
+
count += 1;
|
|
91
113
|
l.element = elements[i];
|
|
92
114
|
var size = themeSize(l);
|
|
93
115
|
if (size > maxSize)
|
|
94
116
|
maxSize = size;
|
|
95
117
|
}
|
|
118
|
+
var oldBoundingSphere = spheres ? geometry_1.Sphere3D.clone(spheres.boundingSphere) : undefined;
|
|
96
119
|
var s = builder.getSpheres();
|
|
97
|
-
|
|
120
|
+
if (count === 0)
|
|
121
|
+
return s;
|
|
122
|
+
// re-use boundingSphere if it has not changed much
|
|
123
|
+
var boundingSphere;
|
|
124
|
+
linear_algebra_1.Vec3.scale(center, center, 1 / count);
|
|
125
|
+
if (oldBoundingSphere && linear_algebra_1.Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) {
|
|
126
|
+
boundingSphere = oldBoundingSphere;
|
|
127
|
+
}
|
|
128
|
+
else {
|
|
129
|
+
boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), (childUnit !== null && childUnit !== void 0 ? childUnit : unit).boundary.sphere, maxSize * props.sizeFactor + 0.05);
|
|
130
|
+
}
|
|
131
|
+
s.setBoundingSphere(boundingSphere);
|
|
98
132
|
return s;
|
|
99
133
|
}
|
|
100
134
|
exports.createElementSphereImpostor = createElementSphereImpostor;
|
|
@@ -13,7 +13,7 @@ var gpu_1 = require("../../../../mol-math/geometry/gaussian-density/gpu");
|
|
|
13
13
|
var common_1 = require("./common");
|
|
14
14
|
var base_1 = require("../../../../mol-geo/geometry/base");
|
|
15
15
|
var cpu_1 = require("../../../../mol-math/geometry/gaussian-density/cpu");
|
|
16
|
-
exports.GaussianDensityParams =
|
|
16
|
+
exports.GaussianDensityParams = tslib_1.__assign({ resolution: param_definition_1.ParamDefinition.Numeric(1, { min: 0.1, max: 20, step: 0.1 }, tslib_1.__assign({ description: 'Grid resolution/cell spacing.' }, base_1.BaseGeometry.CustomQualityParamInfo)), radiusOffset: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 10, step: 0.1 }, { description: 'Extra/offset radius added to the atoms/coarse elements for gaussian calculation. Useful to create coarse, low resolution surfaces.' }), smoothness: param_definition_1.ParamDefinition.Numeric(1.5, { min: 0.5, max: 2.5, step: 0.1 }, { description: 'Smoothness of the gausian surface, lower is smoother.' }) }, common_1.CommonSurfaceParams);
|
|
17
17
|
exports.DefaultGaussianDensityProps = param_definition_1.ParamDefinition.getDefaultValues(exports.GaussianDensityParams);
|
|
18
18
|
//
|
|
19
19
|
function getTextureMaxCells(webgl, structure) {
|
|
@@ -27,8 +27,8 @@ function computeUnitGaussianDensity(structure, unit, sizeTheme, props) {
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var box = unit.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props);
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var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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switch (_a.label) {
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case 0: return [4 /*yield*/, (0, cpu_1.GaussianDensityCPU)(ctx, position, box, radius, p)];
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case 1: return [2 /*return*/, _a.sent()];
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@@ -42,8 +42,8 @@ function computeUnitGaussianDensityTexture(structure, unit, sizeTheme, props, we
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var box = unit.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl, structure));
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var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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return [2 /*return*/, (0, gpu_1.GaussianDensityTexture)(webgl, position, box, radius, p, texture)];
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});
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}); });
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@@ -54,8 +54,8 @@ function computeUnitGaussianDensityTexture2d(structure, unit, sizeTheme, powerOf
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var box = unit.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl, structure));
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var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, p), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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return [2 /*return*/, (0, gpu_1.GaussianDensityTexture2d)(webgl, position, box, radius, powerOfTwo, p, texture)];
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});
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}); });
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@@ -67,8 +67,8 @@ function computeStructureGaussianDensity(structure, sizeTheme, props) {
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var box = structure.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props);
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var _a = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props.ignoreHydrogens, props.traceOnly), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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switch (_a.label) {
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case 0: return [4 /*yield*/, (0, cpu_1.GaussianDensityCPU)(ctx, position, box, radius, p)];
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case 1: return [2 /*return*/, _a.sent()];
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@@ -82,8 +82,8 @@ function computeStructureGaussianDensityTexture(structure, sizeTheme, props, web
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var box = structure.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl));
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var _a = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props.ignoreHydrogens, props.traceOnly), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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return [2 /*return*/, (0, gpu_1.GaussianDensityTexture)(webgl, position, box, radius, p, texture)];
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});
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}); });
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@@ -94,8 +94,8 @@ function computeStructureGaussianDensityTexture2d(structure, sizeTheme, powerOfT
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var box = structure.lookup3d.boundary.box;
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var p = (0, common_1.ensureReasonableResolution)(box, props, getTextureMaxCells(webgl));
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var _a = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props.ignoreHydrogens, props.traceOnly), position = _a.position, radius = _a.radius;
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return
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return
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return mol_task_1.Task.create('Gaussian Density', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
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return tslib_1.__generator(this, function (_a) {
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return [2 /*return*/, (0, gpu_1.GaussianDensityTexture2d)(webgl, position, box, radius, powerOfTwo, p, texture)];
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});
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}); });
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