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-io/reader/nctraj/parser.js +97 -0
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- 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
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- package/lib/mol-math/geometry/gaussian-density/gpu.js +7 -7
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- package/lib/mol-math/geometry/gaussian-density.js +1 -1
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- package/lib/mol-math/geometry/molecular-surface.js +2 -2
- package/lib/mol-math/geometry/primitives/box3d.js +2 -1
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- package/lib/mol-model/structure/model/types/saccharides.js +8 -0
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- package/lib/mol-model/structure/structure/carbohydrates/constants.js +6 -9
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- package/lib/mol-model-formats/structure/basic/parser.js +1 -1
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- 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/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-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
- package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/mol-plugin/context.d.ts +2 -1
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- 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
- 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/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
- package/lib/mol-plugin-ui/skin/base/components/help.scss +27 -27
- 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
- package/lib/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +1 -1
- 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
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- package/lib/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.js +10 -1
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- package/lib/mol-repr/structure/visual/gaussian-density-volume.js +2 -3
- package/lib/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +1 -1
- package/lib/mol-repr/structure/visual/gaussian-surface-mesh.js +10 -10
- package/lib/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/mol-repr/structure/visual/gaussian-surface-wireframe.js +4 -5
- package/lib/mol-repr/structure/visual/molecular-surface-mesh.js +4 -4
- package/lib/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/mol-repr/structure/visual/molecular-surface-wireframe.js +5 -5
- package/lib/mol-repr/structure/visual/util/common.d.ts +1 -3
- package/lib/mol-repr/structure/visual/util/common.js +1 -24
- package/lib/mol-repr/structure/visual/util/element.js +36 -2
- package/lib/mol-repr/structure/visual/util/link.d.ts +13 -3
- package/lib/mol-repr/structure/visual/util/link.js +55 -6
- package/lib/mol-script/language/builder.d.ts +1 -0
- package/lib/mol-script/language/parser.js +7 -4
- package/lib/mol-task/util/scheduler.d.ts +2 -2
- package/lib/mol-task/util/scheduler.js +7 -7
- package/lib/mol-theme/color/hydrophobicity.js +2 -2
- package/lib/mol-util/data-source.js +2 -1
- package/lib/mol-util/file-info.d.ts +1 -3
- package/lib/mol-util/file-info.js +2 -10
- package/lib/mol-util/index.d.ts +1 -0
- package/lib/mol-util/index.js +5 -0
- package/lib/mol-util/zip/deflate.js +2 -1
- package/lib/mol-util/zip/zip.d.ts +7 -1
- package/lib/mol-util/zip/zip.js +5 -1
- package/lib/servers/model/config.d.ts +2 -2
- package/package.json +160 -160
- package/lib/commonjs/mol-plugin-state/formats/structure.js +0 -64
- package/lib/mol-plugin-state/formats/structure.js +0 -61
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for (var i = 0, il = molecules._rowCount; i < il; ++i) {
|
|
21
|
+
var mol = molecules.compound.value(i);
|
|
22
|
+
var count = molecules.molCount.value(i);
|
|
23
|
+
var atoms = compounds[mol].atoms;
|
|
24
|
+
Column.asArrayColumn(atoms.atom);
|
|
25
|
+
Column.asArrayColumn(atoms.resnr);
|
|
26
|
+
Column.asArrayColumn(atoms.residu);
|
|
27
|
+
atomCount += count * atoms._rowCount;
|
|
28
|
+
var prevResnr = atoms.resnr.value(0);
|
|
29
|
+
singleResidue[mol] = true;
|
|
30
|
+
for (var j = 1, jl = atoms._rowCount; j < jl; ++j) {
|
|
31
|
+
var resnr = atoms.resnr.value(j);
|
|
32
|
+
if (resnr !== prevResnr) {
|
|
33
|
+
singleResidue[mol] = false;
|
|
34
|
+
break;
|
|
35
|
+
}
|
|
36
|
+
prevResnr = resnr;
|
|
37
|
+
}
|
|
38
|
+
}
|
|
39
|
+
//
|
|
40
|
+
var atomNames = new Array(atomCount);
|
|
41
|
+
var residueIds = new Uint32Array(atomCount);
|
|
42
|
+
var residueNames = new Array(atomCount);
|
|
43
|
+
var k = 0;
|
|
44
|
+
for (var i = 0, il = molecules._rowCount; i < il; ++i) {
|
|
45
|
+
var mol = molecules.compound.value(i);
|
|
46
|
+
var count = molecules.molCount.value(i);
|
|
47
|
+
var atoms = compounds[mol].atoms;
|
|
48
|
+
var isSingleResidue = singleResidue[mol];
|
|
49
|
+
for (var j = 0; j < count; ++j) {
|
|
50
|
+
for (var l = 0, ll = atoms._rowCount; l < ll; ++l) {
|
|
51
|
+
atomNames[k] = atoms.atom.value(l);
|
|
52
|
+
residueIds[k] = atoms.resnr.value(l);
|
|
53
|
+
residueNames[k] = atoms.residu.value(l);
|
|
54
|
+
if (isSingleResidue)
|
|
55
|
+
residueIds[k] += j;
|
|
56
|
+
k += 1;
|
|
57
|
+
}
|
|
58
|
+
}
|
|
59
|
+
}
|
|
60
|
+
var atomName = Column.ofStringArray(atomNames);
|
|
61
|
+
var residueId = Column.ofIntArray(residueIds);
|
|
62
|
+
var residueName = Column.ofStringArray(residueNames);
|
|
63
|
+
//
|
|
64
|
+
var entityIds = new Array(atomCount);
|
|
65
|
+
var asymIds = new Array(atomCount);
|
|
66
|
+
var seqIds = new Uint32Array(atomCount);
|
|
67
|
+
var ids = new Uint32Array(atomCount);
|
|
68
|
+
var entityBuilder = new EntityBuilder();
|
|
69
|
+
var componentBuilder = new ComponentBuilder(residueId, atomName);
|
|
70
|
+
var currentEntityId = '';
|
|
71
|
+
var currentAsymIndex = 0;
|
|
72
|
+
var currentAsymId = '';
|
|
73
|
+
var currentSeqId = 0;
|
|
74
|
+
var prevMoleculeType = 0 /* Unknown */;
|
|
75
|
+
var prevResidueNumber = -1;
|
|
76
|
+
for (var i = 0, il = atomCount; i < il; ++i) {
|
|
77
|
+
var residueNumber = residueId.value(i);
|
|
78
|
+
if (residueNumber !== prevResidueNumber) {
|
|
79
|
+
var compId = residueName.value(i);
|
|
80
|
+
var moleculeType = getMoleculeType(componentBuilder.add(compId, i).type, compId);
|
|
81
|
+
if (moleculeType !== prevMoleculeType) {
|
|
82
|
+
currentAsymId = getChainId(currentAsymIndex);
|
|
83
|
+
currentAsymIndex += 1;
|
|
84
|
+
currentSeqId = 0;
|
|
85
|
+
}
|
|
86
|
+
currentEntityId = entityBuilder.getEntityId(compId, moleculeType, currentAsymId);
|
|
87
|
+
currentSeqId += 1;
|
|
88
|
+
prevResidueNumber = residueNumber;
|
|
89
|
+
prevMoleculeType = moleculeType;
|
|
90
|
+
}
|
|
91
|
+
entityIds[i] = currentEntityId;
|
|
92
|
+
asymIds[i] = currentAsymId;
|
|
93
|
+
seqIds[i] = currentSeqId;
|
|
94
|
+
ids[i] = i;
|
|
95
|
+
}
|
|
96
|
+
var id = Column.ofIntArray(ids);
|
|
97
|
+
var asym_id = Column.ofStringArray(asymIds);
|
|
98
|
+
//
|
|
99
|
+
var type_symbol = new Array(atomCount);
|
|
100
|
+
for (var i = 0; i < atomCount; ++i) {
|
|
101
|
+
type_symbol[i] = guessElementSymbolString(atomName.value(i), residueName.value(i));
|
|
102
|
+
}
|
|
103
|
+
var atom_site = Table.ofPartialColumns(BasicSchema.atom_site, {
|
|
104
|
+
auth_asym_id: asym_id,
|
|
105
|
+
auth_atom_id: Column.asArrayColumn(atomName),
|
|
106
|
+
auth_comp_id: residueName,
|
|
107
|
+
auth_seq_id: residueId,
|
|
108
|
+
id: Column.asArrayColumn(id),
|
|
109
|
+
label_asym_id: asym_id,
|
|
110
|
+
label_atom_id: Column.asArrayColumn(atomName),
|
|
111
|
+
label_comp_id: residueName,
|
|
112
|
+
label_seq_id: Column.ofIntArray(seqIds),
|
|
113
|
+
label_entity_id: Column.ofStringArray(entityIds),
|
|
114
|
+
occupancy: Column.ofConst(1, atomCount, Column.Schema.float),
|
|
115
|
+
type_symbol: Column.ofStringArray(type_symbol),
|
|
116
|
+
pdbx_PDB_model_num: Column.ofConst(1, atomCount, Column.Schema.int),
|
|
117
|
+
}, atomCount);
|
|
118
|
+
var basic = createBasic({
|
|
119
|
+
entity: entityBuilder.getEntityTable(),
|
|
120
|
+
chem_comp: componentBuilder.getChemCompTable(),
|
|
121
|
+
atom_site: atom_site
|
|
122
|
+
});
|
|
123
|
+
return basic;
|
|
124
|
+
}
|
|
125
|
+
function getBonds(top) {
|
|
126
|
+
var molecules = top.molecules, compounds = top.compounds;
|
|
127
|
+
var indexA = [];
|
|
128
|
+
var indexB = [];
|
|
129
|
+
var atomOffset = 0;
|
|
130
|
+
for (var i = 0, il = molecules._rowCount; i < il; ++i) {
|
|
131
|
+
var mol = molecules.compound.value(i);
|
|
132
|
+
var count = molecules.molCount.value(i);
|
|
133
|
+
var _a = compounds[mol], atoms = _a.atoms, bonds = _a.bonds;
|
|
134
|
+
if (bonds) {
|
|
135
|
+
for (var j = 0; j < count; ++j) {
|
|
136
|
+
for (var l = 0, ll = bonds._rowCount; l < ll; ++l) {
|
|
137
|
+
indexA.push(bonds.ai.value(l) - 1 + atomOffset);
|
|
138
|
+
indexB.push(bonds.aj.value(l) - 1 + atomOffset);
|
|
139
|
+
}
|
|
140
|
+
atomOffset += atoms._rowCount;
|
|
141
|
+
}
|
|
142
|
+
}
|
|
143
|
+
else if (mol === 'TIP3') {
|
|
144
|
+
for (var j = 0; j < count; ++j) {
|
|
145
|
+
indexA.push(0 + atomOffset);
|
|
146
|
+
indexB.push(1 + atomOffset);
|
|
147
|
+
indexA.push(0 + atomOffset);
|
|
148
|
+
indexB.push(2 + atomOffset);
|
|
149
|
+
atomOffset += atoms._rowCount;
|
|
150
|
+
}
|
|
151
|
+
}
|
|
152
|
+
else {
|
|
153
|
+
atomOffset += count * atoms._rowCount;
|
|
154
|
+
}
|
|
155
|
+
}
|
|
156
|
+
return {
|
|
157
|
+
indexA: Column.ofIntArray(indexA),
|
|
158
|
+
indexB: Column.ofIntArray(indexB),
|
|
159
|
+
order: Column.ofConst(1, indexA.length, Column.Schema.int)
|
|
160
|
+
};
|
|
161
|
+
}
|
|
162
|
+
//
|
|
163
|
+
export { TopFormat };
|
|
164
|
+
var TopFormat;
|
|
165
|
+
(function (TopFormat) {
|
|
166
|
+
function is(x) {
|
|
167
|
+
return (x === null || x === void 0 ? void 0 : x.kind) === 'top';
|
|
168
|
+
}
|
|
169
|
+
TopFormat.is = is;
|
|
170
|
+
function fromTop(top) {
|
|
171
|
+
return { kind: 'top', name: top.system || 'TOP', data: top };
|
|
172
|
+
}
|
|
173
|
+
TopFormat.fromTop = fromTop;
|
|
174
|
+
})(TopFormat || (TopFormat = {}));
|
|
175
|
+
export function topologyFromTop(top) {
|
|
176
|
+
var _this = this;
|
|
177
|
+
return Task.create('Parse TOP', function (ctx) { return __awaiter(_this, void 0, void 0, function () {
|
|
178
|
+
var format, basic, bonds;
|
|
179
|
+
return __generator(this, function (_a) {
|
|
180
|
+
format = TopFormat.fromTop(top);
|
|
181
|
+
basic = getBasic(top);
|
|
182
|
+
bonds = getBonds(top);
|
|
183
|
+
return [2 /*return*/, Topology.create(top.system || 'TOP', basic, bonds, format)];
|
|
184
|
+
});
|
|
185
|
+
}); });
|
|
186
|
+
}
|
|
@@ -0,0 +1,9 @@
|
|
|
1
|
+
/**
|
|
2
|
+
* Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
+
*
|
|
4
|
+
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
|
+
*/
|
|
6
|
+
import { Task } from '../../mol-task';
|
|
7
|
+
import { TrrFile } from '../../mol-io/reader/trr/parser';
|
|
8
|
+
import { Coordinates } from '../../mol-model/structure/coordinates';
|
|
9
|
+
export declare function coordinatesFromTrr(file: TrrFile): Task<Coordinates>;
|
|
@@ -0,0 +1,42 @@
|
|
|
1
|
+
/**
|
|
2
|
+
* Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
|
+
*
|
|
4
|
+
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
|
+
*/
|
|
6
|
+
import { __awaiter, __generator } from "tslib";
|
|
7
|
+
import { Task } from '../../mol-task';
|
|
8
|
+
import { Coordinates, Time } from '../../mol-model/structure/coordinates';
|
|
9
|
+
import { Cell } from '../../mol-math/geometry/spacegroup/cell';
|
|
10
|
+
import { Vec3 } from '../../mol-math/linear-algebra';
|
|
11
|
+
export function coordinatesFromTrr(file) {
|
|
12
|
+
var _this = this;
|
|
13
|
+
return Task.create('Parse TRR', function (ctx) { return __awaiter(_this, void 0, void 0, function () {
|
|
14
|
+
var deltaTime, offsetTime, frames, i, il, box, x, y, z;
|
|
15
|
+
return __generator(this, function (_a) {
|
|
16
|
+
switch (_a.label) {
|
|
17
|
+
case 0: return [4 /*yield*/, ctx.update('Converting to coordinates')];
|
|
18
|
+
case 1:
|
|
19
|
+
_a.sent();
|
|
20
|
+
deltaTime = Time(file.deltaTime, 'step');
|
|
21
|
+
offsetTime = Time(file.timeOffset, deltaTime.unit);
|
|
22
|
+
frames = [];
|
|
23
|
+
for (i = 0, il = file.frames.length; i < il; ++i) {
|
|
24
|
+
box = file.boxes[i];
|
|
25
|
+
x = Vec3.fromArray(Vec3(), box, 0);
|
|
26
|
+
y = Vec3.fromArray(Vec3(), box, 3);
|
|
27
|
+
z = Vec3.fromArray(Vec3(), box, 6);
|
|
28
|
+
frames.push({
|
|
29
|
+
elementCount: file.frames[i].count,
|
|
30
|
+
cell: Cell.fromBasis(x, y, z),
|
|
31
|
+
x: file.frames[i].x,
|
|
32
|
+
y: file.frames[i].y,
|
|
33
|
+
z: file.frames[i].z,
|
|
34
|
+
xyzOrdering: { isIdentity: true },
|
|
35
|
+
time: Time(offsetTime.value + deltaTime.value * i, deltaTime.unit)
|
|
36
|
+
});
|
|
37
|
+
}
|
|
38
|
+
return [2 /*return*/, Coordinates.create(frames, deltaTime, offsetTime)];
|
|
39
|
+
}
|
|
40
|
+
});
|
|
41
|
+
}); });
|
|
42
|
+
}
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2019-
|
|
2
|
+
* Copyright (c) 2019-2022 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
|
import { Tokens } from '../../mol-io/reader/common/text/tokenizer';
|
|
7
7
|
export declare function guessElementSymbolTokens(tokens: Tokens, str: string, start: number, end: number): void;
|
|
8
|
-
export declare function guessElementSymbolString(
|
|
8
|
+
export declare function guessElementSymbolString(atomId: string, compId: string): string;
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* Copyright (c) 2019-
|
|
2
|
+
* Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
3
3
|
*
|
|
4
4
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
5
5
|
*/
|
|
@@ -40,34 +40,33 @@ export function guessElementSymbolTokens(tokens, str, start, end) {
|
|
|
40
40
|
return TokenBuilder.add(tokens, s, s + 1);
|
|
41
41
|
TokenBuilder.add(tokens, s, s); // no reasonable guess, add empty token
|
|
42
42
|
}
|
|
43
|
+
var TwoCharElementNames = new Set(['NA', 'CL', 'FE', 'SI', 'BR', 'AS']);
|
|
44
|
+
var OneCharElementNames = new Set(['C', 'H', 'N', 'O', 'P', 'S']);
|
|
43
45
|
var reTrimSpacesAndNumbers = /^[\s\d]+|[\s\d]+$/g;
|
|
44
|
-
export function guessElementSymbolString(
|
|
46
|
+
export function guessElementSymbolString(atomId, compId) {
|
|
45
47
|
// trim spaces and numbers, convert to upper case
|
|
46
|
-
|
|
47
|
-
var l =
|
|
48
|
+
atomId = atomId.replace(reTrimSpacesAndNumbers, '').toUpperCase();
|
|
49
|
+
var l = atomId.length;
|
|
48
50
|
if (l === 0)
|
|
49
|
-
return
|
|
51
|
+
return atomId; // empty
|
|
50
52
|
if (l === 1)
|
|
51
|
-
return
|
|
52
|
-
if (
|
|
53
|
-
|
|
54
|
-
|
|
55
|
-
|
|
56
|
-
|
|
57
|
-
if (l === 3) { // three chars
|
|
58
|
-
if (str === 'SOD')
|
|
53
|
+
return atomId; // one char
|
|
54
|
+
if (TwoCharElementNames.has(atomId))
|
|
55
|
+
return atomId; // two chars
|
|
56
|
+
// check for Charmm ion names where component and atom id are the same
|
|
57
|
+
if (l === 3 && compId === atomId) {
|
|
58
|
+
if (atomId === 'SOD')
|
|
59
59
|
return 'NA';
|
|
60
|
-
if (
|
|
60
|
+
if (atomId === 'POT')
|
|
61
61
|
return 'K';
|
|
62
|
-
if (
|
|
62
|
+
if (atomId === 'CES')
|
|
63
63
|
return 'CS';
|
|
64
|
-
if (
|
|
64
|
+
if (atomId === 'CAL')
|
|
65
65
|
return 'CA';
|
|
66
|
-
if (
|
|
66
|
+
if (atomId === 'CLA')
|
|
67
67
|
return 'CL';
|
|
68
68
|
}
|
|
69
|
-
|
|
70
|
-
|
|
71
|
-
return c;
|
|
69
|
+
if (OneCharElementNames.has(atomId[0]))
|
|
70
|
+
return atomId[0];
|
|
72
71
|
return ''; // no reasonable guess, return empty string
|
|
73
72
|
}
|
|
@@ -63,12 +63,12 @@ function getModels(mol, ctx) {
|
|
|
63
63
|
var componentBuilder = new ComponentBuilder(seq_id, type_symbol);
|
|
64
64
|
componentBuilder.setNames([['MOL', 'Unknown Molecule']]);
|
|
65
65
|
componentBuilder.add('MOL', 0);
|
|
66
|
-
var
|
|
66
|
+
var basic = createBasic({
|
|
67
67
|
entity: entityBuilder.getEntityTable(),
|
|
68
68
|
chem_comp: componentBuilder.getChemCompTable(),
|
|
69
69
|
atom_site: atom_site
|
|
70
70
|
});
|
|
71
|
-
return createModels(
|
|
71
|
+
return createModels(basic, XyzFormat.create(mol), ctx);
|
|
72
72
|
}
|
|
73
73
|
//
|
|
74
74
|
export { XyzFormat };
|
|
@@ -73,9 +73,15 @@ function createInterUnitInteractionCylinderMesh(ctx, structure, theme, props, me
|
|
|
73
73
|
return false;
|
|
74
74
|
}
|
|
75
75
|
};
|
|
76
|
-
var
|
|
77
|
-
|
|
78
|
-
|
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76
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+
var _a = createLinkCylinderMesh(ctx, builderProps, props, mesh), m = _a.mesh, boundingSphere = _a.boundingSphere;
|
|
77
|
+
if (boundingSphere) {
|
|
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|
+
m.setBoundingSphere(boundingSphere);
|
|
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|
+
}
|
|
80
|
+
else if (m.triangleCount > 0) {
|
|
81
|
+
var child_1 = structure.child;
|
|
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|
+
var sphere = Sphere3D.expand(Sphere3D(), (child_1 !== null && child_1 !== void 0 ? child_1 : structure).boundary.sphere, 1 * sizeFactor);
|
|
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|
+
m.setBoundingSphere(sphere);
|
|
84
|
+
}
|
|
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|
return m;
|
|
80
86
|
}
|
|
81
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|
export var InteractionsInterUnitParams = __assign(__assign(__assign({}, ComplexMeshParams), LinkCylinderParams), { sizeFactor: PD.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), dashCount: PD.Numeric(6, { min: 2, max: 10, step: 2 }), dashScale: PD.Numeric(0.4, { min: 0, max: 2, step: 0.1 }), includeParent: PD.Boolean(false) });
|
|
@@ -18,8 +18,8 @@ import { Interactions } from '../interactions/interactions';
|
|
|
18
18
|
import { Sphere3D } from '../../../mol-math/geometry';
|
|
19
19
|
function createIntraUnitInteractionsCylinderMesh(ctx, unit, structure, theme, props, mesh) {
|
|
20
20
|
return __awaiter(this, void 0, void 0, function () {
|
|
21
|
-
var child, childUnit, location, interactions, features, contacts, x, y, z, members, offsets, edgeCount, a, b, flag, sizeFactor, builderProps, m, sphere;
|
|
22
|
-
return __generator(this, function (
|
|
21
|
+
var child, childUnit, location, interactions, features, contacts, x, y, z, members, offsets, edgeCount, a, b, flag, sizeFactor, builderProps, _a, m, boundingSphere, sphere;
|
|
22
|
+
return __generator(this, function (_b) {
|
|
23
23
|
if (!Unit.isAtomic(unit))
|
|
24
24
|
return [2 /*return*/, Mesh.createEmpty(mesh)];
|
|
25
25
|
child = structure.child;
|
|
@@ -63,9 +63,14 @@ function createIntraUnitInteractionsCylinderMesh(ctx, unit, structure, theme, pr
|
|
|
63
63
|
return false;
|
|
64
64
|
}
|
|
65
65
|
};
|
|
66
|
-
|
|
67
|
-
|
|
68
|
-
|
|
66
|
+
_a = createLinkCylinderMesh(ctx, builderProps, props, mesh), m = _a.mesh, boundingSphere = _a.boundingSphere;
|
|
67
|
+
if (boundingSphere) {
|
|
68
|
+
m.setBoundingSphere(boundingSphere);
|
|
69
|
+
}
|
|
70
|
+
else if (m.triangleCount > 0) {
|
|
71
|
+
sphere = Sphere3D.expand(Sphere3D(), (childUnit !== null && childUnit !== void 0 ? childUnit : unit).boundary.sphere, 1 * sizeFactor);
|
|
72
|
+
m.setBoundingSphere(sphere);
|
|
73
|
+
}
|
|
69
74
|
return [2 /*return*/, m];
|
|
70
75
|
});
|
|
71
76
|
});
|
|
@@ -15,6 +15,7 @@ import { createLinkCylinderMesh, LinkCylinderParams } from '../../../mol-repr/st
|
|
|
15
15
|
import { ComplexMeshParams, ComplexMeshVisual } from '../../../mol-repr/structure/complex-visual';
|
|
16
16
|
import { ComplexRepresentation, StructureRepresentationStateBuilder, StructureRepresentationProvider } from '../../../mol-repr/structure/representation';
|
|
17
17
|
import { CrossLinkRestraintProvider, CrossLinkRestraint } from './property';
|
|
18
|
+
import { Sphere3D } from '../../../mol-math/geometry';
|
|
18
19
|
function createCrossLinkRestraintCylinderMesh(ctx, structure, theme, props, mesh) {
|
|
19
20
|
var crossLinks = CrossLinkRestraintProvider.get(structure).value;
|
|
20
21
|
if (!crossLinks.count)
|
|
@@ -36,7 +37,15 @@ function createCrossLinkRestraintCylinderMesh(ctx, structure, theme, props, mesh
|
|
|
36
37
|
return theme.size.size(location) * sizeFactor;
|
|
37
38
|
},
|
|
38
39
|
};
|
|
39
|
-
|
|
40
|
+
var _a = createLinkCylinderMesh(ctx, builderProps, props, mesh), m = _a.mesh, boundingSphere = _a.boundingSphere;
|
|
41
|
+
if (boundingSphere) {
|
|
42
|
+
m.setBoundingSphere(boundingSphere);
|
|
43
|
+
}
|
|
44
|
+
else if (m.triangleCount > 0) {
|
|
45
|
+
var sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, 1 * sizeFactor);
|
|
46
|
+
m.setBoundingSphere(sphere);
|
|
47
|
+
}
|
|
48
|
+
return m;
|
|
40
49
|
}
|
|
41
50
|
export var CrossLinkRestraintCylinderParams = __assign(__assign(__assign({}, ComplexMeshParams), LinkCylinderParams), { sizeFactor: PD.Numeric(0.5, { min: 0, max: 10, step: 0.1 }) });
|
|
42
51
|
export function CrossLinkRestraintVisual(materialId) {
|
|
@@ -9,12 +9,12 @@ import { Volume } from '../../../../mol-model/volume';
|
|
|
9
9
|
import { Structure } from '../../../../mol-model/structure';
|
|
10
10
|
declare const VolumeServerInfo_base: {
|
|
11
11
|
new (data: VolumeServerInfo.Data, props?: {
|
|
12
|
-
|
|
12
|
+
/** Precision data the server can show. */
|
|
13
|
+
label: string;
|
|
13
14
|
description?: string | undefined;
|
|
14
15
|
} | undefined): {
|
|
15
16
|
id: import("../../../../mol-util/uuid").UUID;
|
|
16
17
|
type: PluginStateObject.TypeInfo;
|
|
17
|
-
/** The value are stored in blockSize^3 cubes */
|
|
18
18
|
label: string;
|
|
19
19
|
description?: string | undefined;
|
|
20
20
|
data: VolumeServerInfo.Data;
|
|
@@ -23,7 +23,6 @@ declare const VolumeServerInfo_base: {
|
|
|
23
23
|
is(obj?: import("../../../../mol-state/object").StateObject<any, import("../../../../mol-state/object").StateObject.Type<any>> | undefined): obj is {
|
|
24
24
|
id: import("../../../../mol-util/uuid").UUID;
|
|
25
25
|
type: PluginStateObject.TypeInfo;
|
|
26
|
-
/** The value are stored in blockSize^3 cubes */
|
|
27
26
|
label: string;
|
|
28
27
|
description?: string | undefined;
|
|
29
28
|
data: VolumeServerInfo.Data;
|
|
@@ -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.
|
|
3
3
|
*
|
|
4
4
|
* @author David Sehnal <david.sehnal@gmail.com>
|
|
5
5
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
@@ -143,6 +143,7 @@ export declare class PluginContext {
|
|
|
143
143
|
readonly customModelProperties: CustomProperty.Registry<Model>;
|
|
144
144
|
readonly customStructureProperties: CustomProperty.Registry<Structure>;
|
|
145
145
|
readonly customStructureControls: Map<string, new () => any>;
|
|
146
|
+
readonly customImportControls: Map<string, new () => any>;
|
|
146
147
|
readonly genericRepresentationControls: Map<string, (selection: StructureHierarchyManager['selection']) => [StructureHierarchyRef[], string]>;
|
|
147
148
|
/**
|
|
148
149
|
* Used to store application specific custom state which is then available
|
|
@@ -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.
|
|
3
3
|
*
|
|
4
4
|
* @author David Sehnal <david.sehnal@gmail.com>
|
|
5
5
|
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
@@ -156,6 +156,7 @@ var PluginContext = /** @class */ (function () {
|
|
|
156
156
|
this.customModelProperties = new CustomProperty.Registry();
|
|
157
157
|
this.customStructureProperties = new CustomProperty.Registry();
|
|
158
158
|
this.customStructureControls = new Map();
|
|
159
|
+
this.customImportControls = new Map();
|
|
159
160
|
this.genericRepresentationControls = new Map();
|
|
160
161
|
/**
|
|
161
162
|
* Used to store application specific custom state which is then available
|
|
@@ -291,8 +292,8 @@ var PluginContext = /** @class */ (function () {
|
|
|
291
292
|
this.state.dispose();
|
|
292
293
|
this.managers.task.dispose();
|
|
293
294
|
this.helpers.substructureParent.dispose();
|
|
294
|
-
objectForEach(this.managers, function (m) { var _a
|
|
295
|
-
objectForEach(this.managers.structure, function (m) { var _a
|
|
295
|
+
objectForEach(this.managers, function (m) { var _a; return (_a = m === null || m === void 0 ? void 0 : m.dispose) === null || _a === void 0 ? void 0 : _a.call(m); });
|
|
296
|
+
objectForEach(this.managers.structure, function (m) { var _a; return (_a = m === null || m === void 0 ? void 0 : m.dispose) === null || _a === void 0 ? void 0 : _a.call(m); });
|
|
296
297
|
this.disposed = true;
|
|
297
298
|
};
|
|
298
299
|
PluginContext.prototype.initBehaviorEvents = function () {
|
package/lib/mol-plugin/spec.js
CHANGED
|
@@ -33,10 +33,10 @@ var PluginSpec;
|
|
|
33
33
|
export var DefaultPluginSpec = function () { return ({
|
|
34
34
|
actions: [
|
|
35
35
|
PluginSpec.Action(StateActions.Structure.DownloadStructure),
|
|
36
|
-
PluginSpec.Action(StateActions.Structure.AddTrajectory),
|
|
37
36
|
PluginSpec.Action(StateActions.Volume.DownloadDensity),
|
|
38
37
|
PluginSpec.Action(StateActions.DataFormat.DownloadFile),
|
|
39
38
|
PluginSpec.Action(StateActions.DataFormat.OpenFiles),
|
|
39
|
+
PluginSpec.Action(StateActions.Structure.LoadTrajectory),
|
|
40
40
|
PluginSpec.Action(StateActions.Structure.EnableModelCustomProps),
|
|
41
41
|
PluginSpec.Action(StateActions.Structure.EnableStructureCustomProps),
|
|
42
42
|
// Volume streaming
|
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export var PLUGIN_VERSION = '3.
|
|
2
|
-
export var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ :
|
|
1
|
+
export var PLUGIN_VERSION = '3.5.0';
|
|
2
|
+
export var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ : 1648212519420);
|